Probing the anomeric effect and mechanism of isomerization of oxazinane rings by DFT methods

Constantinos A. Tsipis, Evangelos G. Bakalbassis, Stavroula A. Zisopoulou and John K. Gallos

Org. Biomol. Chem., 2021, 19, 1066
DOI: 10.1039/D0OB02453H

Probing the coordination environment of Ti3+ions coordinated to nitrogen-containing Lewis bases

E. Morra, S. Maurelli, M. Chiesa and S. Van Doorslaer

Phys. Chem. Chem. Phys., 2015, 17, 20853
DOI: 10.1039/C5CP03417E

Paddy: an evolutionary optimization algorithm for chemical systems and spaces

Armen G. Beck, Sanjay Iyer, Jonathan Fine and Gaurav Chopra

Digital Discovery, 2025, 4, 1352
DOI: 10.1039/D4DD00226A

Stable coordination complexes of α-diimines with Nb(v) and Ta(v) halides

Niccolò Bartalucci, Marco Bortoluzzi, Guido Pampaloni, Calogero Pinzino, Stefano Zacchini and Fabio Marchetti

Dalton Trans., 2018, 47, 3346
DOI: 10.1039/C8DT00122G

B-Hb⋯π interactions in benzene–borazine sandwich and multidecker complexes: a DFT study

Pradip Kr. Bhattacharyya

New J. Chem., 2017, 41, 1293
DOI: 10.1039/C6NJ03545K

Mesityl(amidinato)tetrylenes as ligands in iridium(i) and iridium(iii) complexes: siliconversusgermanium and simple κ1-coordinationversuscyclometallation

Javier A. Cabeza, José M. Fernández-Colinas, Pablo García-Álvarez, Laura González-Álvarez and Enrique Pérez-Carreño

Dalton Trans., 2019, 48, 10996
DOI: 10.1039/C9DT01853K

DFT insights into the photocatalytic reduction of CO2 to CO by Re(i) complexes: the crucial role of the triethanolamine “magic” sacrificial electron donor

Athanassios C. Tsipis and Antonia A. Sarantou

Dalton Trans., 2021, 50, 14797
DOI: 10.1039/D1DT02188E

Computational assessment on the Tolman cone angles for P-ligands

Jesús Jover and Jordi Cirera

Dalton Trans., 2019, 48, 15036
DOI: 10.1039/C9DT02876E

On the role of anionic ligands in the site-selectivity of oxidative C–H functionalization reactions of arenes

Italo A. Sanhueza, Anna M. Wagner, Melanie S. Sanford and Franziska Schoenebeck

Chem. Sci., 2013, 4, 2767
DOI: 10.1039/c3sc00017f

A model theoretical study on ligand exchange reactions of CooA

Toshimasa Ishida and Shigetoshi Aono

Phys. Chem. Chem. Phys., 2013, 15, 6139
DOI: 10.1039/c3cp43253j

Synthesis of α-alkylidene cyclic carbonates via CO2 fixation under ambient conditions promoted by an easily available silver carbamate

Giulio Bresciani, Marco Bortoluzzi, Claudia Ghelarducci, Fabio Marchetti and Guido Pampaloni

New J. Chem., 2021, 45, 4340
DOI: 10.1039/D0NJ05657J

Tetrahedral photoluminescent manganese(ii) halide complexes with 1,3-dimethyl-2-phenyl-1,3-diazaphospholidine-2-oxide as a ligand

Marco Bortoluzzi, Jesús Castro, Alberto Gobbo, Valentina Ferraro, Luca Pietrobon and Stefano Antoniutti

New J. Chem., 2020, 44, 571
DOI: 10.1039/C9NJ05083C

Reaction mechanism, norbornene and ligand effects, and origins of meta-selectivity of Pd/norbornene-catalyzed C–H activation

Tao Yang, Chuncai Kong, Shengchun Yang, Zhimao Yang, Sen Yang and Masahiro Ehara

Chem. Sci., 2020, 11, 113
DOI: 10.1039/C9SC04720D

Halogen bonds with carbenes acting as Lewis base units: complexes of imidazol-2-ylidene: theoretical analysis and experimental evidence

Sławomir J. Grabowski

Phys. Chem. Chem. Phys., 2023, 25, 9636
DOI: 10.1039/D3CP00348E

Unusual activation pathways of amines in the reactions with molybdenum pentachloride

Niccolò Bartalucci, Marco Bortoluzzi, Fabio Marchetti, Guido Pampaloni, Silvia Schoch and Stefano Zacchini

New J. Chem., 2017, 41, 4329
DOI: 10.1039/C6NJ03992H

Coordination complexes of niobium and tantalum pentahalides with a bulky NHC ligand

Marco Bortoluzzi, Eleonora Ferretti, Fabio Marchetti, Guido Pampaloni and Stefano Zacchini

Dalton Trans., 2016, 45, 6939
DOI: 10.1039/C6DT00533K

Principal component analysis of Mn(salen) catalysts

Filipe Teixeira, Ricardo A. Mosquera, André Melo, Cristina Freire and M. Natália D. S. Cordeiro

Phys. Chem. Chem. Phys., 2014, 16, 25364
DOI: 10.1039/C4CP00721B

Synthesis and characterization of new Pd(ii) and Pt(ii) complexes with 3-substituted 1-(2-pyridyl)imidazo[1,5-a]pyridine ligands

Sara Pischedda, Sergio Stoccoro, Antonio Zucca, Giuseppe Sciortino, Fabrizio Ortu and Guy J. Clarkson

Dalton Trans., 2021, 50, 4859
DOI: 10.1039/D1DT00546D

Computational insights into the inhibition of β-haematin crystallization by antimalarial drugs

Anjana M. D. S. Delpe Acharige, Mark P. C. Brennan, Kate Lauder, Fiona McMahon, Adesola O. Odebunmi and Marcus C. Durrant

Dalton Trans., 2018, 47, 15364
DOI: 10.1039/C8DT03369B

Stability and electronic structures of substituted tetrahedranes, silicon and germanium parents – a DFT, ADMP, QTAIM and GVB study

Norberto K. V. Monteiro, José F. de Oliveira and Caio L. Firme

New J. Chem., 2014, 38, 5892
DOI: 10.1039/C4NJ01271B

Theoretical characterization of first and second generation Grubbs catalysts in styrene cross-metathesis reactions: insights from conceptual DFT

Katherine Paredes-Gil and Pablo Jaque

Catal. Sci. Technol., 2016, 6, 755
DOI: 10.1039/C5CY00826C

Synthesis of a highly reactive form of WO2Cl2, its conversion into nanocrystalline mono-hydrated WO3and coordination compounds with tetramethylurea

Marco Bortoluzzi, Claudio Evangelisti, Fabio Marchetti, Guido Pampaloni, Fabio Piccinelli and Stefano Zacchini

Dalton Trans., 2016, 45, 15342
DOI: 10.1039/C6DT02997C

Computed ligand effects on the oxidative addition of phenyl halides to phosphine supported palladium(0) catalysts

Claire L. McMullin, Natalie Fey and Jeremy N. Harvey

Dalton Trans., 2014, 43, 13545
DOI: 10.1039/C4DT01758G

Fluorescent recognition of Hg2+ by a 1,1′-binaphthyl-based macrocycle: a highly selective off–on–off response

Xiangchuan Xu, Carl O. Trindle, Guoqing Zhang and Lin Pu

Chem. Commun., 2015, 51, 8469
DOI: 10.1039/C5CC02457A

Synthesis, characterization and catalytic activity of novel ruthenium complexes bearing NNN click based ligands

Roberto Sole, Marco Bortoluzzi, Anke Spannenberg, Sergey Tin, Valentina Beghetto and Johannes G. de Vries

Dalton Trans., 2019, 48, 13580
DOI: 10.1039/C9DT01822K

Insight into the preferential N-binding versus O-binding of nitrosoarenes to ferrous and ferric heme centers

Erwin G. Abucayon, Jia-Min Chu, Megan Ayala, Rahul L. Khade, Yong Zhang and George B. Richter-Addo

Dalton Trans., 2021, 50, 3487
DOI: 10.1039/D0DT03604H

Orbital transitions: insight into energy transfer through an antenna for an organo-lanthanide complex

Waygen Thor, Yonghong Zhang, Ka-Leung Wong and Peter A. Tanner

Chem. Commun., 2021, 57, 10727
DOI: 10.1039/D1CC05246B

Structure, solvent, and relativistic effects on the NMR chemical shifts in square-planar transition-metal complexes: assessment of DFT approaches

Jan Vícha, Jan Novotný, Michal Straka, Michal Repisky, Kenneth Ruud, Stanislav Komorovsky and Radek Marek

Phys. Chem. Chem. Phys., 2015, 17, 24944
DOI: 10.1039/C5CP04214C

Structure of choline chloride-carboxylic acid deep eutectic solvents by wide-angle X-ray scattering and DFT calculations

Keke Chai, Yongquan Zhou, Xingmei Lu, Toshio Yamaguchi, Koji Ohara, Hongyan Liu and Fayan Zhu

Phys. Chem. Chem. Phys., 2023, 25, 10481
DOI: 10.1039/D3CP00570D

DFT studies on the mechanism of veratryl alcohol oxidation catalyzed by Cu–phen complexes

Lisha Ma, Qiancheng Zhang, Lin Cheng, Zhijian Wu and Jucai Yang

RSC Adv., 2014, 4, 30558
DOI: 10.1039/C4RA02896A

Columnar self-assembly of N,N′,N′′-trihexylbenzene-1,3,5-tricarboxamides investigated by means of NMR spectroscopy and computational methods in solution and the solid state

Ewa Banach, Christian Invernizzi, Mathieu Baudin, Reinhard Neier and Diego Carnevale

Phys. Chem. Chem. Phys., 2017, 19, 5525
DOI: 10.1039/C6CP05598B

Mechanochemical synthesis of iron aluminyl complexes

Fabian Kallmeier, Aidan J. R. Matthews, Gareth R. Nelmes, Nina R. Lawson and Jamie Hicks

Dalton Trans., 2024, 53, 12450
DOI: 10.1039/D4DT01774A

Synthesis and some coordination chemistry of the PSnP pincer-type stannylene Sn(NCH2PtBu2)2C6H4, attempts to prepare the PSiP analogue, and the effect of the E atom on the molecular structures of E(NCH2PtBu2)2C6H4 (E = C, Si, Ge, Sn)

Javier Brugos, Javier A. Cabeza, Pablo García-Álvarez, Enrique Pérez-Carreño and Diego Polo

Dalton Trans., 2018, 47, 4534
DOI: 10.1039/C7DT04561A

The chemistry of high valent tungsten chlorides with N-substituted ureas, including urea self-protonation reactions triggered by WCl6

Marco Bortoluzzi, Fabio Marchetti, Guido Pampaloni and Stefano Zacchini

New J. Chem., 2016, 40, 8271
DOI: 10.1039/C6NJ01822J

Electron beam-induced demetallation of Fe, Co, Ni, Cu, Zn, Pd, and Pt metalloporphyrins: insights in e-beam chemistry and metal cluster formations

Jongseong Park, Sol Lee, Orein Francis Jafter, Jinwoo Cheon and Dominik Lungerich

Phys. Chem. Chem. Phys., 2024, 26, 8051
DOI: 10.1039/D3CP05848D

Preparation and reactivity of half-sandwich dioxygen complexes of ruthenium

Gabriele Albertin, Stefano Antoniutti, Marco Bortoluzzi, Jesús Castro and Valentina Ferraro

Dalton Trans., 2018, 47, 9173
DOI: 10.1039/C8DT01871E

Theory-assisted development of a robust and Z-selective olefin metathesis catalyst

Giovanni Occhipinti, Vitali Koudriavtsev, Karl W. Törnroos and Vidar R. Jensen

Dalton Trans., 2014, 43, 11106
DOI: 10.1039/C4DT00409D

A theoretical study on charge transport of dithiolene nickel complexes

Vu Thi Thu Huong, Truong Ba Tai and Minh Tho Nguyen

Phys. Chem. Chem. Phys., 2016, 18, 6259
DOI: 10.1039/C5CP07277H

Vanadium(v) oxoanions in basic water solution: a simple oxidative system for the one pot selective conversion ofl-proline to pyrroline-2-carboxylate

Lorenzo Biancalana, Giada Tuci, Fabio Piccinelli, Fabio Marchetti, Marco Bortoluzzi and Guido Pampaloni

Dalton Trans., 2017, 46, 15059
DOI: 10.1039/C7DT02702H

Manganese(ii) bromo- and iodo-complexes with phosphoramidate and phosphonate ligands: synthesis, characterization and photoluminescence

Marco Bortoluzzi, Jesús Castro, Andrea Di Vera, Alberto Palù and Valentina Ferraro

New J. Chem., 2021, 45, 12871
DOI: 10.1039/D1NJ02053F

The simultaneous recognition mechanism of cations and anions using macrocyclic–iodine structures: insights from dispersion-corrected DFT calculations

Renato Pereira Orenha, Glaucio Régis Nagurniak, Matheus Cachoeira Colaço, Giovanni Finoto Caramori, Maurício Jeomar Piotrowski, Krys Elly de Araújo Batista, Alvaro Muñoz-Castro, Breno de Almeida Silva, Benjamim José Esteves and Renato Luis Tame Parreira

Phys. Chem. Chem. Phys., 2020, 22, 23795
DOI: 10.1039/D0CP04291A

Unique cation–cyclohexane interactions in tri- and hexa-fluorocyclohexane multidecker complexes in the gas phase: a DFT study

Dipshikha Sarma, Bapan Saha, Bhabesh Chandra Deka and Pradip Kr. Bhattacharyya

RSC Adv., 2016, 6, 111856
DOI: 10.1039/C6RA24508K

Light harvesting indolyl-substituted phosphoramide ligand for the enhancement of Mn(ii) luminescence

Marco Bortoluzzi, Jesús Castro, Alberto Gobbo, Valentina Ferraro and Luca Pietrobon

Dalton Trans., 2020, 49, 7525
DOI: 10.1039/D0DT01659D

Challenges in modelling homogeneous catalysis: new answers from ab initio molecular dynamics to the controversy over the Wacker process

András Stirling, Nisanth N. Nair, Agustí Lledós and Gregori Ujaque

Chem. Soc. Rev., 2014, 43, 4940
DOI: 10.1039/C3CS60469A

Optical absorption properties of metal–organic frameworks: solid state versus molecular perspective

Maria Fumanal, Clémence Corminboeuf, Berend Smit and Ivano Tavernelli

Phys. Chem. Chem. Phys., 2020, 22, 19512
DOI: 10.1039/D0CP03899G

Association of phenyldiboronic acids with hydrogen bond acceptors to form hydrogen bonded DD·AA-type complexes: a DFT study

Himakshi Sharma and Pradip K. Bhattacharyya

New J. Chem., 2017, 41, 10112
DOI: 10.1039/C7NJ01739A

Ligand(s)-to-metal charge transfer as a factor controlling the equilibrium constants of late first-row transition metal complexes: revealing the Irving–Williams thermodynamical series

Pradeep R. Varadwaj, Arpita Varadwaj and Bih-Yaw Jin

Phys. Chem. Chem. Phys., 2015, 17, 805
DOI: 10.1039/C4CP03953J

B–Hb⋯π interaction in borane–graphene complexes: coronene as a case study

Bapan Saha and Pradip Kr. Bhattacharyya

New J. Chem., 2017, 41, 5040
DOI: 10.1039/C7NJ00057J

Chiral vanadium(v) complexes with 2-aminoglucose Schiff-base ligands and their solution configurations: synthesis, structures, and DFT calculations

Gholamhossein Mohammadnezhad, Michael Böhme, Daniel Geibig, Anja Burkhardt, Helmar Görls and Winfried Plass

Dalton Trans., 2013, 42, 11812
DOI: 10.1039/c3dt50890k

Dehalogenation of chloroalkanes by nickel(i) porphyrin derivatives, a computational study

L. Szatkowski and M. B. Hall

Dalton Trans., 2016, 45, 16869
DOI: 10.1039/C6DT02632J

Heterogeneous Ru(iii) oxidation catalysts via ‘click’ bidentate ligands on a periodic mesoporous organosilica support

Sander Clerick, Els De Canck, Kevin Hendrickx, Veronique Van Speybroeck and Pascal Van Der Voort

Green Chem., 2016, 18, 6035
DOI: 10.1039/C6GC01494A

Copper(i) and silver(i) chemistry of vinyltrifluoroborate supported by a bis(pyrazolyl)methane ligand

Adway O. Zacharias, James X. Mao, Kwangho Nam and H. V. Rasika Dias

Dalton Trans., 2021, 50, 7621
DOI: 10.1039/D1DT00974E

Cu(i) and Ag(i) complex formation with the hydrophilic phosphine 1,3,5-triaza-7-phosphadamantane in different ionic media. How to estimate the effect of a complexing medium

Francesco Endrizzi, Plinio Di Bernardo, Pier Luigi Zanonato, Francesco Tisato, Marina Porchia, Abdirisak Ahmed Isse, Andrea Melchior and Marilena Tolazzi

Dalton Trans., 2017, 46, 1455
DOI: 10.1039/C6DT04221J

Exploring new generations of ruthenium olefin metathesis catalysts: the reactivity of a bis-ylidene ruthenium complex by DFT

Albert Poater, Raffaele Credendino, Christian Slugovc and Luigi Cavallo

Dalton Trans., 2013, 42, 7271
DOI: 10.1039/c3dt32884h

Sterically (un)encumbered mer-tridentate N-heterocyclic carbene complexes of titanium(iv) for the copolymerization of cyclohexene oxide with CO2

Julie Hessevik, Ralte Lalrempuia, Hajar Nsiri, Karl W. Törnroos, Vidar R. Jensen and Erwan Le Roux

Dalton Trans., 2016, 45, 14734
DOI: 10.1039/C6DT01706A

Systematic assessment of DFT methods for geometry optimization of mononuclear platinum-containing complexes

Louise M. Debefve and Christopher J. Pollock

Phys. Chem. Chem. Phys., 2021, 23, 24780
DOI: 10.1039/D1CP01851E

Non-palindromic (C^C^D) gold(iii) pincer complexes are not accessible by intramolecular oxidative addition of biphenylenes – an experimental and quantum chemical study

Wolfram Feuerstein and Frank Breher

Dalton Trans., 2021, 50, 9754
DOI: 10.1039/D1DT00953B

Experimental and theoretical investigations of the self-association of oxaliplatin

Predrag V. Petrović, Stefan Grimme, Snežana D. Zarić, Michel Pfeffer and Jean-Pierre Djukic

Phys. Chem. Chem. Phys., 2014, 16, 14688
DOI: 10.1039/C4CP01500B

The nature of the bonding in symmetrical pincer palladacycles

Sarote Boonseng, Gavin W. Roffe, John Spencer and Hazel Cox

Dalton Trans., 2015, 44, 7570
DOI: 10.1039/C5DT00031A

Diazoalkane complexes of ruthenium with tris(pyrazolyl)borate and bis(pyrazolyl)acetate ligands

Gabriele Albertin, Stefano Antoniutti, Marco Bortoluzzi, Jesús Castro and Lidia Marzaro

Dalton Trans., 2015, 44, 15470
DOI: 10.1039/C5DT02113H

Experimental and theoretical insights into thetransinfluence of organo-sulfur and -selenium ligands in 5,6-membered palladium(ii) cationic pincer complexes based on iminophosphoranes

Aurora Rodríguez-Álvarez, Cristina E. González-Espinoza, Carla Gabriela Martínez-De-León, Mauricio Carrillo-Tripp, Minhhuy Hô and Jean-Michel Grévy

New J. Chem., 2022, 46, 9344
DOI: 10.1039/D2NJ00924B

Unique molecular geometries of reduced 4- and 5-coordinate zinc complexes stabilised by diiminopyridine ligand

Terry Chu, Lee Belding, Prashanth K. Poddutoori, Art van der Est, Travis Dudding, Ilia Korobkov and Georgii I. Nikonov

Dalton Trans., 2016, 45, 13440
DOI: 10.1039/C6DT02001A

Exploring the interaction between a fluorescent Ag(i)-biscarbene complex and non-canonical DNA structures: a multi-technique investigation

Francesca Binacchi, Ester Giorgi, Giacomo Salvadori, Damiano Cirri, Mariassunta Stifano, Aurora Donati, Linda Garzella, Natalia Busto, Begona Garcia, Alessandro Pratesi and Tarita Biver

Dalton Trans., 2024, 53, 9700
DOI: 10.1039/D4DT00851K

η6-Coordinated ruthenabenzenes from three-component assembly on a diruthenium μ-allenyl scaffold

Giulio Bresciani, Stefano Zacchini, Guido Pampaloni, Marco Bortoluzzi and Fabio Marchetti

Dalton Trans., 2022, 51, 8390
DOI: 10.1039/D2DT01071B

Ru(ii) water oxidation catalysts with 2,3-bis(2-pyridyl)pyrazine and tris(pyrazolyl)methane ligands: assembly of photo-active and catalytically active subunits in a dinuclear structure

Alice de Palo, Giuseppina La Ganga, Francesco Nastasi, Massimo Guelfi, Marco Bortoluzzi, Guido Pampaloni, Fausto Puntoriero, Sebastiano Campagna and Fabio Marchetti

Dalton Trans., 2020, 49, 3341
DOI: 10.1039/C9DT04815D

The structural elucidation of aqueous H3BO3 solutions by DFT and neutron scattering studies

Yongquan Zhou, Toshio Yamaguchi, Wenqian Zhang, Kazutaka Ikeda, Koji Yoshida, Fayan Zhu and Hongyan Liu

Phys. Chem. Chem. Phys., 2020, 22, 17160
DOI: 10.1039/D0CP02306J

One-pot atmospheric pressure synthesis of [H3Ru4(CO)12]−

Cristiana Cesari, Marco Bortoluzzi, Cristina Femoni, Maria Carmela Iapalucci and Stefano Zacchini

Dalton Trans., 2021, 50, 9610
DOI: 10.1039/D1DT01517F

Synthesis, molecular structure and fluxional behavior of the elusive [HRu4(CO)12]3−carbonyl anion

Cristiana Cesari, Marco Bortoluzzi, Cristina Femoni, Maria Carmela Iapalucci and Stefano Zacchini

Dalton Trans., 2022, 51, 2250
DOI: 10.1039/D1DT03622J

From a PGeP Pincer-Type Germylene to Metal Complexes Featuring Chelating (Ir) and Tripodal (Ir) PGeP Germyl and Bridging (Mn2) and Chelating (Ru) PGeP Germylene Ligands

Javier Brugos, Javier A. Cabeza, Pablo García-Álvarez and Enrique Pérez-Carreño

Organometallics, 2018, 37, 1507
DOI: 10.1021/acs.organomet.8b00171

Self‐Assembly of Cobalt(II) Coordination Polymers with Differently Halosubstituted Nicotinate Ligands and 4,4’‐Bipyridine – The Effect of the Halosubstituent Positions on Polymer Types

Lucija Hok, Eloi Lluch Sanchez, Robert Vianello, Boris‐Marko Kukovec and Zora Popović

Eur J Inorg Chem, 2021, 2021, 1470
DOI: 10.1002/ejic.202100055

A Comparative Experimental and Computational Study of Heterometallic Fe‐M (M = Cu, Ag, Au) Carbonyl Clusters Containing N‐Heterocyclic Carbene Ligands

Beatrice Berti, Marco Bortoluzzi, Cristiana Cesari, Cristina Femoni, Maria Carmela Iapalucci, Rita Mazzoni and Stefano Zacchini

Eur J Inorg Chem, 2020, 2020, 2191
DOI: 10.1002/ejic.202000260

Mechanistic Insight into Palladium-Catalyzed Cycloisomerization: A Combined Experimental and Theoretical Study

Aroonroj Mekareeya, P. Ross Walker, Almudena Couce-Rios, Craig D. Campbell, Alan Steven, Robert S. Paton and Edward A. Anderson

J. Am. Chem. Soc., 2017, 139, 10104
DOI: 10.1021/jacs.7b05436

Structural Effects on Dioxygen Evolution from Ru(V)−Oxo Complexes

Matthew T. Swann and Kenneth M. Nicholas

Eur J Inorg Chem, 2021, 2021, 3565
DOI: 10.1002/ejic.202100361

Mechanistic insights into intramolecular carbon–carbon bond formation and carbon–boron cyclization of non-conjugated terminal diacetylenes by frustrated Lewis Pairs: A DFT study

Tulsi R. Patel and Bishwajit Ganguly

Tetrahedron, 2025, 188, 134948
DOI: 10.1016/j.tet.2025.134948

Quantum Chemical Calculations of the Hydration and Hydrolysis of Cadmium(II) Ion in Aqueous Solution

Shaonan Dong and Xiaoxia Hou

Int J of Quantum Chemistry, 2025, 125
DOI: 10.1002/qua.70122

α-Diimines as Versatile, Derivatizable Ligands in Ruthenium(II) p-Cymene Anticancer Complexes

Lorenzo Biancalana, Lucinda K. Batchelor, Tiziana Funaioli, Stefano Zacchini, Marco Bortoluzzi, Guido Pampaloni, Paul J. Dyson and Fabio Marchetti

Inorg. Chem., 2018, 57, 6669
DOI: 10.1021/acs.inorgchem.8b00882

Identification of Secondary Metabolites from the Lichen Hypotrachyna enderythraea (Zahlbr.) Hale by HPLC-ESI-MS/MS

Fernando Carrasco, Wilfredo Hernández, Nino Castro, Nelly Sivipaucar, Bruno Bongiorno, Oscar Chupayo, Cesar Raposo, Lúcia A. Silva, Jesus M. Rodilla, Eduardo Carrasco and Juan Z. Dávalos

Molecules, 2026, 31, 954
DOI: 10.3390/molecules31060954

A Two Carrier Families Spectral Profile Model for Anomalous Microwave Emission

L. S. Bernstein, R. M. Shroll, J. Quenneville and C. Dickinson

ApJ, 2020, 892, 69
DOI: 10.3847/1538-4357/ab7760

The Right Computational Recipe for Olefin Metathesis with Ru-Based Catalysts: The Whole Mechanism of Ring-Closing Olefin Metathesis

Albert Poater, Eva Pump, Sai Vikrama Chaitanya Vummaleti and Luigi Cavallo

J. Chem. Theory Comput., 2014, 10, 4442
DOI: 10.1021/ct5003863

Hydrogen Dissociation Reaction on First-Row Transition Metal Doped Nanobelts

Imene Bayach, Sehrish Sarfaraz, Nadeem S. Sheikh, Kawther Alamer, Nadiah Almutlaq and Khurshid Ayub

Materials, 2023, 16, 2792
DOI: 10.3390/ma16072792

Theoretical studies of organotin(IV) complexes derived from ONO-donor type schiff base ligands

Gökhan Şirikci, Nilgün Ataünal Ancın and Selma Gül Öztaş

J Mol Model, 2015, 21
DOI: 10.1007/s00894-015-2764-4

Accurate metal–ligand bond energies in the η2-C2H4 and η2-C60 complexes of Pt(PH3)2, with application to their Bis(triphenylphosphine) analogues

Manuel Sparta, Vidar R. Jensen and Knut J. Børve

Molecular Physics, 2013, 111, 1599
DOI: 10.1080/00268976.2013.809489

Ferrihydrite interaction with silicate and competing oxyanions: Geometry and Hydrogen bonding of surface species

Tjisse Hiemstra

Geochimica et Cosmochimica Acta, 2018, 238, 453
DOI: 10.1016/j.gca.2018.07.017

Phosphinous Acid‐Assisted Hydration of Nitriles: Understanding the Controversial Reactivity of Osmium and Ruthenium Catalysts

Rebeca González‐Fernández, Pascale Crochet, Victorio Cadierno, M. Isabel Menéndez and Ramón López

Chemistry A European J, 2017, 23, 15210
DOI: 10.1002/chem.201703481

Nonclassic Metallointercalators with Dipyridophenazine: DNA Interaction Studies and Leishmanicidal Activity

João Madureira, Catarina I. V. Ramos, Mónica Marques, Carla Maia, Bruno de Sousa, Lenea Campino, M. Graça Santana-Marques and Nicholas Farrell

Inorg. Chem., 2013, 52, 8881
DOI: 10.1021/ic401067d

Choice of Functional for Iron Porphirin Density Functional Theory Studies: Geometry, Spin-State, and Binding Energy Analysis

Sebastian Ovalle and Cecile Malardier-Jugroot

SSRN Journal, 2021
DOI: 10.2139/ssrn.3978712

Synthesis and Application of Novel Ruthenium Catalysts for High Temperature Alkene Metathesis

Tegene Tole, Jean Du Toit, Cornelia Van Sittert, Johan Jordaan and Hermanus Vosloo

Catalysts, 2017, 7, 22
DOI: 10.3390/catal7010022

Methanol‐Mediated One‐Pot Transformation of Benzonitriles to Five and Six‐Membered Heterocycles: Synthesis and Mechanistic Approach

Nikos Siakavaras, Michael G. Kallitsakis, Evangelos G. Bakalbassis, Michael M. Sigalas and Ioannis N. Lykakis

Eur J Org Chem, 2024, 27
DOI: 10.1002/ejoc.202400601

Interaction of Ruthenium(II) with Terminal Alkynes: Benchmarking DFT Methods with Spectroscopic Data

Anton Škríba, Juraj Jašík, Erik Andris and Jana Roithová

Organometallics, 2016, 35, 990
DOI: 10.1021/acs.organomet.6b00021

On the Role of Dioxane in the Synthesis of In-Derived MOFs

Caleb J. Tatebe, Saidah Yusuf, Michael K. Bellas, Matthias Zeller, Christopher Arntsen and Douglas T. Genna

Crystal Growth & Design, 2021, 21, 6840
DOI: 10.1021/acs.cgd.1c00766

Computational Kinetic Discrimination of Ethylene Polymerization Mechanisms for the Phillips (Cr/SiO2) Catalyst

Anthony Fong, Ye Yuan, Sam L. Ivry, Susannah L. Scott and Baron Peters

ACS Catal., 2015, 5, 3360
DOI: 10.1021/acscatal.5b00016

Using computational chemistry to design Ru photosensitizers with directional charge transfer

Michael Jäger, Leon Freitag and Leticia González

Coordination Chemistry Reviews, 2015, 304-305, 146
DOI: 10.1016/j.ccr.2015.03.019

Group 12 metal coordination polymers built on a flexible hexakis(3-pyridyloxy)cyclotriphosphazene ligand: Effect of the central metal ions on the construction of coordination polymers

Derya Davarcı and Yunus Zorlu

Polyhedron, 2017, 127, 1
DOI: 10.1016/j.poly.2017.01.040

A Selenium-Containing Diarylamido Pincer Ligand: Synthesis and Coordination Chemistry with Group 10 Metals

Bronte J. Charette and Jamie S. Ritch

Inorg. Chem., 2016, 55, 6344
DOI: 10.1021/acs.inorgchem.6b01203

Photoactivatable Surface-Functionalized Diatom Microalgae for Colorectal Cancer Targeted Delivery and Enhanced Cytotoxicity of Anticancer Complexes

Joachim Delasoie, Philippe Schiel, Sandra Vojnovic, Jasmina Nikodinovic-Runic and Fabio Zobi

Pharmaceutics, 2020, 12, 480
DOI: 10.3390/pharmaceutics12050480

Molybdenum Trihydride Complexes: Computational Model of Oxidatively Induced Reductive Elimination of Dihydrogen

Lukasz Szatkowski and Michael B. Hall

Inorg. Chem., 2017, 56, 9653
DOI: 10.1021/acs.inorgchem.6b02805

Synthesis, properties, and some rhodium, iridium, and platinum complexes of a series of bulky m-terphenylphosphine ligands

Laura Ortega-Moreno, María Fernández-Espada, Juan J. Moreno, Carlos Navarro-Gilabert, Jesús Campos, Salvador Conejero, Joaquín López-Serrano, Celia Maya, Riccardo Peloso and Ernesto Carmona

Polyhedron, 2016, 116, 170
DOI: 10.1016/j.poly.2016.04.023

Water-Catalyzed Activation of H2O2 by Methyltrioxorhenium: A Combined Computational–Experimental Study

Taeho Hwang, Bryan R. Goldsmith, Baron Peters and Susannah L. Scott

Inorg. Chem., 2013, 52, 13904
DOI: 10.1021/ic401343m

Performance of Møller-Plesset second-order perturbation theory and density functional theory in predicting the interaction between stannylenes and aromatic molecules

Piotr Matczak and Sławomir Wojtulewski

J Mol Model, 2015, 21
DOI: 10.1007/s00894-015-2589-1

Si⋅⋅⋅H Interligand Interactions in Cobalt(V) and Iridium(V) Bis(silyl)bis(hydride) Complexes

Yevhen Horbatenko and Sergei F. Vyboishchikov

ChemPlusChem, 2013, 78, 1073
DOI: 10.1002/cplu.201300174

Ability of density functional theory methods to accurately model the reaction energy pathways of the oxidation of CO on gold cluster: A benchmark study

Saumya Gurtu, Sandhya Rai, Masahiro Ehara and U. Deva Priyakumar

Theor Chem Acc, 2016, 135
DOI: 10.1007/s00214-016-1852-6

Prototypical Transition-Metal Carbenes, (CO)5Cr═CH2, (CO)4Fe═CH2, (CO)3Ni═CH2, (CO)5Mo═CH2, (CO)4Ru═CH2, (CO)3Pd═CH2, (CO)5W═CH2, (CO)4Os═CH2, and (CO)3Pt═CH2: Challenge to Experiment

Jared D. Weidman, Marissa L. Estep and Henry F. Schaefer

J. Phys. Chem. A, 2018, 122, 6570
DOI: 10.1021/acs.jpca.8b05394

Trans influence and substituent effects on the HOMO-LUMO energy gap and Stokes shift in Ru mono-diimine derivatives

Sanaa AlAbbad, Tova Sardot, Oliko Lekashvili, Daniel Decato, Francesco Lelj, J.B. Alexander Ross and Edward Rosenberg

Journal of Molecular Structure, 2019, 1195, 620
DOI: 10.1016/j.molstruc.2019.06.005

Theoretical Density Functional Theory Study of Electrocatalytic Activity of MN4-Doped (M = Cu, Ag, and Zn) Single-Walled Carbon Nanotubes in Oxygen Reduction Reactions

Anton V. Kuzmin and Bagrat A. Shainyan

ACS Omega, 2021, 6, 374
DOI: 10.1021/acsomega.0c04727

Intramolecular Oxyl Radical Coupling Promotes O–O Bond Formation in a Homogeneous Mononuclear Mn-based Water Oxidation Catalyst: A Computational Mechanistic Investigation

Douglas W. Crandell, Song Xu, Jeremy M. Smith and Mu-Hyun Baik

Inorg. Chem., 2017, 56, 4435
DOI: 10.1021/acs.inorgchem.6b03144

The “Periodic Table” of 1-methylbenzotriazole: Zinc(II) Complexes

Christina Stamou, Eleftheria Barouni, John C. Plakatouras, Michael M. Sigalas, Catherine P. Raptopoulou, Vassilis Psycharis, Evangelos G. Bakalbassis and Spyros P. Perlepes

Inorganics, 2023, 11, 356
DOI: 10.3390/inorganics11090356

Exploring Trans Effect Concept in Pt(II) Complexes through the Quantum Theory of Atoms in Molecules and Chemical Bond Overlap Model Perspectives

Carlos V. Santos‐Jr, Gabriela M. B. Da Silva, Roberta P. Dias, Renaldo T. Moura and Júlio C. S. Da Silva

Advcd Theory and Sims, 2024, 7
DOI: 10.1002/adts.202301148

Mechanistic insights on the catalytic hydrogenation of cyclohexene by ruthenium(III) N2O2 tetradentate Schiff-base complex

Morad M. El-Hendawy, Abd El-Motaleb M. Ramadan and Mohamed M. Ibrahim

International Journal of Hydrogen Energy, 2021, 46, 39786
DOI: 10.1016/j.ijhydene.2021.09.213

The chemistry of the carbon-transition metal double and triple bond: Annual survey covering the year 2012

James W. Herndon

Coordination Chemistry Reviews, 2014, 272, 48
DOI: 10.1016/j.ccr.2014.02.026

Improving a Methane C–H Activation Complex by Metal and Ligand Alterations from Computational Results

Dragan B. Ninković, Salvador Moncho, Predrag Petrović, Michael B. Hall, Snežana D. Zarić and Edward N. Brothers

Inorg. Chem., 2023, 62, 5058
DOI: 10.1021/acs.inorgchem.2c03342

Role of 3d transition metal doping in determining the electronic structure and properties of small magnesium clusters: a DFT-based comparison of neutral and cationic states

Bishwajit Boruah and Bulumoni Kalita

J Nanopart Res, 2020, 22
DOI: 10.1007/s11051-020-05083-3

Optimizing the Performance of Multilayered Organic Polymer Devices Using Computational Dimer Approach—A Case Study

Sarah A. Ayoub and Jolanta B. Lagowski

J. Phys. Chem. C, 2016, 120, 496
DOI: 10.1021/acs.jpcc.5b11150

Role of Brønsted Acids in Promoting Pd(OAc)2-Catalyzed Chlorination of Phenol Carbamates Using N-Chlorosuccinimide

Kaveh Farshadfar, Samaneh K. Tizhoush and Alireza Ariafard

ACS Catal., 2022, 12, 2681
DOI: 10.1021/acscatal.1c05512

Tuning of diphenylamine subphthalocyanine based small molecules with efficient photovoltaic parameters for organic solar cells

Muhammad Rais Aslam, Rasheed Ahmad Khera, Yaser A. El-Badry, Mahira Rafiq, Ayesha Naveed, Muhammad Tariq Shehzad and Javed Iqbal

Journal of Molecular Graphics and Modelling, 2022, 112, 108146
DOI: 10.1016/j.jmgm.2022.108146

Chiral-at-Tungsten Dioxo Complexes─A Computational Study on Inhibiting Racemization

George Dhimba, Alfred Muller and Koop Lammertsma

Inorg. Chem., 2025, 64, 13569
DOI: 10.1021/acs.inorgchem.5c01280

Solution structures of purine base analogues 9-deazaguanine and 9-deazahypoxanthine

Vishakha Karnawat and Mrinalini Puranik

Journal of Biomolecular Structure and Dynamics, 2016, 34, 640
DOI: 10.1080/07391102.2015.1042916

CO bonding in hexa‐ and pentacoordinate carboxy‐neuroglobin: A quantum mechanics/molecular mechanics and local vibrational mode study

Marek Freindorf, Alexis Antoinette Ann Delgado and Elfi Kraka

J Comput Chem, 2022, 43, 1725
DOI: 10.1002/jcc.26973

A–X⋯σ Interactions—Halogen Bonds with σ-Electrons as the Lewis Base Centre

Sławomir J. Grabowski

Molecules, 2021, 26, 5175
DOI: 10.3390/molecules26175175

Evaluation of some density functional methods for the estimation of hydrogen and carbon chemical shifts of phosphoramidates

Fabricio M. Oliveira, Luiz C.A. Barbosa, Sergio A. Fernandes, Mateus R. Lage, José Walkimar de M. Carneiro and Mikhail A. Kabeshov

Computational and Theoretical Chemistry, 2016, 1090, 218
DOI: 10.1016/j.comptc.2016.06.025

Choice of functional for iron porphyrin density functional theory studies: Geometry, spin-state, and binding energy analysis

Sebastian Ovalle and Cecile Malardier-Jugroot

Computational and Theoretical Chemistry, 2022, 1213, 113726
DOI: 10.1016/j.comptc.2022.113726

Reactivity with alkene and alkyne of pentamethylcyclopentadienyl half-sandwich diazoalkane complexes of ruthenium

Gabriele Albertin, Stefano Antoniutti, Marco Bortoluzzi, Alessandra Botter and Jesús Castro

Journal of Organometallic Chemistry, 2016, 822, 259
DOI: 10.1016/j.jorganchem.2016.07.016

Acetylacetone and imidazole coordinated Re(I) tricarbonyl complexes: Experimental, DFT studies, and molecular docking approach

Amanda-Lee E. Manicum, Hitler Louis, Ernest C. Agwamba, Chioma M. Chima, Wakopo J. Nzondomyo and SibusisoA. Sithole

Chemical Physics Impact, 2023, 6, 100165
DOI: 10.1016/j.chphi.2023.100165

Molecular Structure of Gaseous Oxopivalate Co(II): Electronic States of Various Multiplicities

Nina I. Giricheva, Valery V. Sliznev, Andrey S. Alikhanyan, Ekaterina A. Morozova and Georgiy V. Girichev

IJMS, 2023, 24, 13224
DOI: 10.3390/ijms241713224

Palladium Precatalysts for Decarbonylative Dehydration of Fatty Acids to Linear Alpha Olefins

Anamitra Chatterjee, Sondre H. Hopen Eliasson, Karl W. Törnroos and Vidar R. Jensen

ACS Catal., 2016, 6, 7784
DOI: 10.1021/acscatal.6b02460

The Adsorption and Sensing Characteristics of Metal‐Calix[4]Arenes Toward Hydrogen Molecule: Density Functional Theory, Perturbation Theory and Molecular Dynamics Approaches

Numan Yuksel and M. Ferdi Fellah

ChemistrySelect, 2024, 9
DOI: 10.1002/slct.202402470

Structure and electronic properties of azadirachtin

Elton A. S. de Castro, Daniel A. B. de Oliveira, Sergio A. S. Farias, Ricardo Gargano and João B. L. Martins

J Mol Model, 2014, 20
DOI: 10.1007/s00894-014-2084-0

Excited‐State Structural Dynamics of the Cubane‐Type Metal Cluster [Cu4I4(py)4] Explored by Time‐Resolved X‐Ray Liquidography

Doyeong Kim, Hosung Ki, Donghwan Im, Yunbeom Lee, Seonggon Lee, Jun Heo, Seunghwan Eom, Eun Hyuk Choi, Doo‐Sik Ahn and Hyotcherl Ihee

Advanced Science, 2025, 12
DOI: 10.1002/advs.202414970

Assessment of various density functionals for intermolecular N→Sn interactions: The test case of trimethyltin cyanide dimer

Piotr Matczak and Marlena Łukomska

Computational and Theoretical Chemistry, 2014, 1036, 31
DOI: 10.1016/j.comptc.2014.02.030

Nucleophilic Nickel and Palladium Pincer Hydroxides: A Study of Their Reactions with Dimethyl Carbonate and Other Non‐Alkylating Organic Electrophiles

Luis M. Martínez‐Prieto, Diego del Río, Eleuterio Álvarez, Pilar Palma and Juan Cámpora

Eur J Inorg Chem, 2021, 2021, 2958
DOI: 10.1002/ejic.202100400

On the Mechanism of Light-Driven O2 Evolution by the Mn(III) Complex [Mn(salpd)(OH2)]+ and Quinone

Alireza Ariafard, Matthew Longhurst, Gerhard F. Swiegers and Robert Stranger

Inorg. Chem., 2025, 64, 1821
DOI: 10.1021/acs.inorgchem.4c04460

Geometric and electronic properties in a series of phosphorescent heteroleptic Cu(I) complexes: Crystallographic and computational studies

Katharina Kubiček, Sreevidya Thekku Veedu, Darina Storozhuk, Reza Kia and Simone Techert

Polyhedron, 2017, 124, 166
DOI: 10.1016/j.poly.2016.12.035

Towards a better understanding of alkene metathesis: elucidating the properties of the major metal carbene catalyst types

Jean I. du Toit, Cornelia G. C. E. van Sittert and Hermanus C. M. Vosloo

Monatsh Chem, 2015, 146, 1115
DOI: 10.1007/s00706-015-1491-y

Silaborative Assembly of Allenamides and Alkynes: Highly Regio‐ and Stereocontrolled Access to Bi‐ or Trimetallic Skipped Dienes

Tapas R. Pradhan, Mukti Paudel, Taisiia Feoktistova, Paul Ha‐Yeon Cheong and Jin Kyoon Park

Angewandte Chemie, 2022, 134
DOI: 10.1002/ange.202116154

Stereochemical Properties of Multidentate Nitrogen Donor Ligands and Their Copper Complexes by Electronic CD and DFT

Mohammad Reza Poopari, Zahra Dezhahang and Yunjie Xu

Chirality, 2016, 28, 545
DOI: 10.1002/chir.22615

Experimental and computational (DFT) study of a binary system of triethanolamine and ethanol at temperatures from 293.15 to 323.15 K under 101.3 kPa

Evis Muzhaqi, Aycan Altun Kavaklı, Osman Nuri Şara and M. Ferdi Fellah

The Journal of Chemical Thermodynamics, 2025, 211, 107560
DOI: 10.1016/j.jct.2025.107560

Iron and Cobalt Diazoalkane Complexes Supported by β-Diketiminate Ligands: A Synthetic, Spectroscopic, and Computational Investigation

Simon J. Bonyhady, Daniel E. DeRosha, Javier Vela, David J. Vinyard, Ryan E. Cowley, Brandon Q. Mercado, William W. Brennessel and Patrick L. Holland

Inorg. Chem., 2018, 57, 5959
DOI: 10.1021/acs.inorgchem.8b00468

Iron Carbonyl Complexes of [2.2.2]Hericene as a Rigid Tris(1,3-diene) Ligand

Jinfeng Luo, Haoyu Chen, Huidong Li, Yongxiang Zheng, Qunchao Fan, Robert Bruce King and Henry F. Schaefer

Molecules, 2024, 29, 5337
DOI: 10.3390/molecules29225337

Mononuclear Copper(II) Halide Complexes with Tetradentate N3S‐Coordinate Ligands: Synthesis, Structures and Bioactivities

Mehul H. Sadhu, Jaswinder K. Saini, Sanjay S. Ingle and Sujit B. Kumar

ChemistrySelect, 2018, 3, 6203
DOI: 10.1002/slct.201800306

London dispersion forces in sterically crowded inorganic and organometallic molecules

David J. Liptrot and Philip P. Power

Nat Rev Chem, 2017, 1
DOI: 10.1038/s41570-016-0004

The driving force role of ruthenacyclobutanes

Sai Vikrama Chaitanya Vummaleti, Luigi Cavallo and Albert Poater

Theor Chem Acc, 2015, 134
DOI: 10.1007/s00214-015-1622-x

Exploring the solvent impact on the quantum chemical properties and interaction of a triazole derivative against Chlamydia trachomatis: An extensive computational investigation

Stephen A. Adalikwu, Chioma B. Ubah, Ekaette S. Udoh, Tosin V. Oluwasanmi, Alpha O. Gulack, Daniel Etiese and Sopuruchukwu E. Ogbodo

In Silico Research in Biomedicine, 2026, 2, 100294
DOI: 10.1016/j.insi.2026.100294

Mercury(II) coordination polymers based on aniline-substituted tetra pyridyloxy cyclotriphosphazene: Syntheses, characterizations and UV–Vis absorption properties

Derya Davarcı, Elif Şenkuytu and Yunus Zorlu

Polyhedron, 2019, 173, 114138
DOI: 10.1016/j.poly.2019.114138

Designing NHC–Copper(I) Dipyridylamine Complexes for Blue Light-Emitting Electrochemical Cells

Margaux Elie, Fabien Sguerra, Florent Di Meo, Michael D. Weber, Ronan Marion, Adèle Grimault, Jean-François Lohier, Aurélie Stallivieri, Arnaud Brosseau, Robert B. Pansu, Jean-Luc Renaud, Mathieu Linares, Matthieu Hamel, Rubén D. Costa and Sylvain Gaillard

ACS Appl. Mater. Interfaces, 2016, 8, 14678
DOI: 10.1021/acsami.6b04647

Mononuclear half-sandwich nd7 metallo drug complexes based on bidentate N∩N dendritic scaffolds: DFT (B3LYP; BP86 and B3PW91) examination

Ndika Ngomb Simon Claude, Moto Ongagna Jean, Adjieufack Abel Idrice and Bikele Mama Désiré

Journal of Molecular Graphics and Modelling, 2023, 120, 108417
DOI: 10.1016/j.jmgm.2023.108417

Towards Development of High-Performance Perovskite Solar Cells Based on Pyrrole Materials for Hole Transport Layer by Using Computational Approach

Mahira Rafiq, Muhammad Shabir Mahr, Rida Imran, Mohamed Shaban, Sameerah I. Al-Saeedi, Tamer H. A. Hasanin, Maham Salim and Mahmoud A. A. Ibrahim

J. Comput. Biophys. Chem., 2023, 22, 1097
DOI: 10.1142/S2737416523420127

Circular dichroism and optical absorption spectra of mononuclear and trinuclear chiral Cu(II) amino-alcohol coordinated compounds: A combined theoretical and experimental study

Israel Valencia, Yenny Ávila-Torres, Norah Barba-Behrens and Ignacio L. Garzón

Journal of Molecular Structure, 2015, 1085, 52
DOI: 10.1016/j.molstruc.2014.12.061

Convergent study of Ru–ligand interactions through QTAIM, ELF, NBO molecular descriptors and TDDFT analysis of organometallic dyes

Antonio Sánchez-Coronilla, Jesús Sánchez-Márquez, David Zorrilla, Elisa I. Martín, Desireé M. de los Santos, Javier Navas, Concha Fernández-Lorenzo, Rodrigo Alcántara and Joaquín Martín-Calleja

Molecular Physics, 2014, 112, 2063
DOI: 10.1080/00268976.2014.884729

Self assembly of sandwich-layered 2D silver(I) coordination polymers stabilized by argentophilic interactions: Synthesis, crystal structures and ab initio intramolecular energetics

Yunus Zorlu and Hatice Can

Journal of Molecular Structure, 2014, 1076, 629
DOI: 10.1016/j.molstruc.2014.08.026

Biosensor for the early diagnosis of lung cancer: A DFT study on the applicability of metal-doped graphene structures

Şeyma Korucu, Ahmet Kose and M. Ferdi Fellah

Sensors and Actuators A: Physical, 2024, 376, 115637
DOI: 10.1016/j.sna.2024.115637

A Benchmark of Density Functional Approximations For Thermochemistry and Kinetics of Hydride Reductions of Cyclohexanones

Xavier Deraet, Tatiana Woller, Ruben Van Lommel, Frank De Proft, Guido Verniest and Mercedes Alonso

ChemistryOpen, 2019, 8, 788
DOI: 10.1002/open.201900085

Evaluation of DFT methods for predicting geometries and NMR spectra of Bi(III) dithiocarbamate complexes with antitumor properties

Neirigelson Ferreira de Barros Leite, Rosemarie Brandim Marques, Antonio Macedo-Filho, Gerd Bruno Rocha and Evandro P. S. Martins

J Mol Model, 2024, 30
DOI: 10.1007/s00894-024-05969-2

Arginine: I. Interactions of Its Guanidinium Moiety with Branched Aliphatic Side Chains

Christopher M. Ng, Vivian Kui, Ruofan Li, Eric R. Kempson and Margaret Mandziuk

J. Phys. Chem. B, 2025, 129, 7421
DOI: 10.1021/acs.jpcb.5c02168

Delayed catalyst function enables direct enantioselective conversion of nitriles to NH 2 -amines

Shaochen Zhang, Juan del Pozo, Filippo Romiti, Yucheng Mu, Sebastian Torker and Amir H. Hoveyda

Science, 2019, 364, 45
DOI: 10.1126/science.aaw4029

Proton-Coupled Electron Transfer in Molecular Electrocatalysis: Theoretical Methods and Design Principles

Brian H. Solis and Sharon Hammes-Schiffer

Inorg. Chem., 2014, 53, 6427
DOI: 10.1021/ic5002896

Synthesis, antimicrobial activity, structural and spectral characterization and DFT calculations of Co(II), Ni(II), Cu(II) and Pd(II) complexes of 4-amino-5-pyrimidinecarbonitrile

Tarek A. Mohamed, Ibrahim A. Shaaban, Rabei S. Farag, Wajdi M. Zoghaib and Mahmoud S. Afifi

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2015, 135, 417
DOI: 10.1016/j.saa.2014.07.018

Development of new 2-(Benzothiazol-2-ylimino)-2,3-dihydro-1H-imidazol-4-ol complexes as a robust catalysts for synthesis of thiazole 6-carbonitrile derivatives supported by DFT studies

Mahmoud Abd El Aleem Ali Ali El-Remaily, O. Elhady, Aly Abdou, Dalal Alhashmialameer, Thomas Nady A. Eskander and Ahmed M. Abu-Dief

Journal of Molecular Structure, 2023, 1292, 136188
DOI: 10.1016/j.molstruc.2023.136188

The Mechanism of Rh-Catalyzed Transformation of Fatty Acids to Linear Alpha olefins

Sondre Eliasson, Anamitra Chatterjee, Giovanni Occhipinti and Vidar Jensen

Inorganics, 2017, 5, 87
DOI: 10.3390/inorganics5040087

A Convenient DFT-Based Strategy for Predicting Transition Temperatures of Valence Tautomeric Molecular Switches

Jett T. Janetzki, F. Zahra M. Zahir, Robert W. Gable, Wasinee Phonsri, Keith S. Murray, Lars Goerigk and Colette Boskovic

Inorg. Chem., 2021, 60, 14475
DOI: 10.1021/acs.inorgchem.1c02273

Ruthenium Olefin Metathesis Catalysts Systematically Modified in Chelating Benzylidene Ether Fragment: Experiment and Computations

Adam Zieliński, Grzegorz Szczepaniak, Roman Gajda, Krzysztof Woźniak, Bartosz Trzaskowski, Dragoslav Vidović, Anna Kajetanowicz and Karol Grela

Eur J Inorg Chem, 2018, 2018, 3675
DOI: 10.1002/ejic.201800639

Alkyl(quinolin-8-yl)phosphine Oxides as Hemilabile Preligands for Palladium-Catalyzed Reactions

Yu-Chang Chang, Wei-Chan Chang, Chan-Yu Hu and Fung-E Hong

Organometallics, 2014, 33, 3523
DOI: 10.1021/om5004286

Liquid Methanol from DFT and DFT/MM Molecular Dynamics Simulations

Nicolas Sieffert, Michael Bühl, Marie-Pierre Gaigeot and Carole A. Morrison

J. Chem. Theory Comput., 2013, 9, 106
DOI: 10.1021/ct300784x

Effect of Amino Acid Ligands on the Structure of Iron Porphyrins and Their Ability to Bind Oxygen

Victoria E. J. Berryman, Matthew G. Baker and Russell J. Boyd

J. Phys. Chem. A, 2014, 118, 4565
DOI: 10.1021/jp502541y

Development of Deep Learning Simulation and Density Functional Theory Framework for Electrocatalyst Layers for PEM Electrolyzers

Jaydev Zaveri, Shankar Raman Dhanushkodi, Michael W. Fowler, Brant A. Peppley, Dawid Taler, Tomasz Sobota and Jan Taler

Energies, 2025, 18, 1022
DOI: 10.3390/en18051022

Effect of primary and secondary ligands on electronic structures and spectra of a series of nickel (II) complexes: a density functional theory study

Li Wang, Jia Guo, Jinmiao Wen, Hongqing He and Jinglai Zhang

Eur. Phys. J. D, 2013, 67
DOI: 10.1140/epjd/e2013-40216-1

Computational studies and anticancer activities of newly designed and characterized heteroleptic copper(II) complexes of 1,10-phenanthroline with benzimidazole-imidazopyridine hybrids as DNA groove binders

Ufuk Yıldız, Bahar Caymaz, Abdurrahman Şengül, Senem Akkoç, Nursel Acar-Selçuki, Zuhal Gerçek and Burak Coban

Journal of Molecular Structure, 2025, 1335, 141847
DOI: 10.1016/j.molstruc.2025.141847

Ruthenium(II) pentamethylcyclopentadienyl half-sandwich carbene complexes with polypyridyl ligands

Gabriele Albertin, Stefano Antoniutti, Marco Bortoluzzi, Jesús Castro and Mauro Trevisan

Journal of Organometallic Chemistry, 2017, 848, 1
DOI: 10.1016/j.jorganchem.2017.07.022

A Robust and Cost‐Efficient Scheme for Accurate Conformational Energies of Organic Molecules

Dmitry I. Sharapa, Alexander Genaev, Luigi Cavallo and Yury Minenkov

ChemPhysChem, 2019, 20, 92
DOI: 10.1002/cphc.201801063

Synthesis and spectroscopic/DFT structural characterization of coordination compounds of Nb(V) and Ti(IV) with bioactive carboxylic acids

Alice De Palo, Lorenzo Biancalana, Marco Bortoluzzi, Maria Alessandra Martini, Fabio Marchetti and Guido Pampaloni

Polyhedron, 2018, 141, 208
DOI: 10.1016/j.poly.2017.11.042

Structural and quantum mechanical computations to elucidate the altered binding mechanism of metal and drug with pyrazinamidase from Mycobacterium tuberculosis due to mutagenicity

Nouman Rasool, Saima Iftikhar, Anam Amir and Waqar Hussain

Journal of Molecular Graphics and Modelling, 2018, 80, 126
DOI: 10.1016/j.jmgm.2017.12.011

Functional Design of a Reconfigurable Molecular Nanomachine: A Promising Domain for Optically Propelled Molecular Motors

Amrit Sarmah, Monalisha Sarma, Manabendra Sarma and Pavel Hobza

J. Phys. Chem. C, 2023, 127, 18574
DOI: 10.1021/acs.jpcc.3c02533

Dimerization of Aldehydes into Esters by an Octahedral d6-Rhodium cis-Dihydride Catalyst: Inner- versus Outer-Sphere Mechanisms

Josephina Mallah, Mohamad Ataya and Faraj Hasanayn

Organometallics, 2020, 39, 286
DOI: 10.1021/acs.organomet.9b00622

The Tetrel Bond and Tetrel Halide Perovskite Semiconductors

Pradeep R. Varadwaj, Arpita Varadwaj, Helder M. Marques and Koichi Yamashita

IJMS, 2023, 24, 6659
DOI: 10.3390/ijms24076659

In vitro and In silico Studies on the Base Effect in Palladium‐Catalyzed Direct Arylation

Yu‐Ying Lai, Hau‐Ren Yang, Hao‐Ting Lee, Tien‐Liang Tsai and Han‐Sheng Sun

Asian J Org Chem, 2020, 9, 296
DOI: 10.1002/ajoc.201900705

One Collision—Two Substituents: Gas‐Phase Preparation of Xylenes under Single‐Collision Conditions

Iakov A. Medvedkov, Anatoliy A. Nikolayev, Chao He, Zhenghai Yang, Alexander M. Mebel and Ralf I. Kaiser

Angew Chem Int Ed, 2024, 63
DOI: 10.1002/anie.202315147

Metal‐Free Catalytic Functionalization of Second −Csp2−H Bond of 1‐Methyl Pyrrole Using Bishomocubane‐Derived Aminoborane Frustrated Lewis Pairs: A Computational Study

Tulsi R. Patel and Bishwajit Ganguly

ChemistrySelect, 2023, 8
DOI: 10.1002/slct.202202728

New Cu(II) Schiff-base complex modified on magnetic nanoparticles: Oxidation and DFT investigation

Somayeh Panahandehjo, Maryam Lashanizadegan, Khosro Mohammadi and Mansoureh Zahedi-Tabrizi

Journal of Molecular Structure, 2024, 1308, 138086
DOI: 10.1016/j.molstruc.2024.138086

Computationally deciphering palladium‐catalyzed reaction mechanisms

Theresa Sperger, Henry C. Fisher and Franziska Schoenebeck

WIREs Comput Mol Sci, 2016, 6, 226
DOI: 10.1002/wcms.1244

Computational Mechanistic Elucidation of C–N Cross-Coupling Reactions via Ligand-Enabled Au(I)/Au(III) Catalysis: Insights into Y-Arylation of Y–H Bonds (Y = N, C, O, S) Under Base-Free Conditions

Leyla Mohammadkhani, Ye Zhang, Robert Stranger and Alireza Ariafard

Organometallics, 2024, 43, 2831
DOI: 10.1021/acs.organomet.4c00378

Employing metal-doped carbon nanocones for the drug delivery of purinethol anticancer: Insights from DFT calculations

Noushin Osouleddini, Maziar Noei and Negin Rahimianshahreza

Diamond and Related Materials, 2023, 132, 109641
DOI: 10.1016/j.diamond.2022.109641

Hydrogen sensing and storage on the metal-complexes of calix[4]arene derivative: A combinatorial study on density functional theory, perturbation theory and molecular dynamics

Numan Yuksel and M. Ferdi Fellah

International Journal of Hydrogen Energy, 2025, 140, 728
DOI: 10.1016/j.ijhydene.2025.05.252

Computational investigation of spin-resolved energy landscapes of FeC4H2+ and their astrochemical implications

Shilpa Shajan and Krishnan Thirumoorthy

Front. Chem., 2026, 14
DOI: 10.3389/fchem.2026.1794369

Ruthenium(II) DMSO complexes with CˆC* cyclometalated phenylimidazol NHC ligands

David Schleicher, Hendrik Leopold and Thomas Strassner

Journal of Organometallic Chemistry, 2017, 829, 101
DOI: 10.1016/j.jorganchem.2016.10.036

Structure of Diferrocenyl Thioketone: From Molecule to Crystal

Piotr Matczak, Grzegorz Mlostoń, Róża Hamera-Fałdyga, Helmar Görls and Wolfgang Weigand

Molecules, 2019, 24, 3950
DOI: 10.3390/molecules24213950

Synthesis of new triazolyl-oxazoline chiral ligands and study of their coordination to Pd(II) metal centers

Alberto Scrivanti, Roberto Sole, Marco Bortoluzzi, Valentina Beghetto, Noemi Bardella and Alessandro Dolmella

Inorganica Chimica Acta, 2019, 498, 119129
DOI: 10.1016/j.ica.2019.119129

Theoretical investigation of the N → Sn coordination in (Me3SnCN)2

Piotr Matczak

Struct Chem, 2015, 26, 301
DOI: 10.1007/s11224-014-0485-4

One‐Pot Intermolecular C–S Self‐Coupling of Dimethyl Sulfoxide Promoted by Molybdenum Pentachloride

Marco Bortoluzzi, Eleonora Ferretti, Mohammad Hayatifar, Fabio Marchetti, Guido Pampaloni and Stefano Zacchini

Eur J Inorg Chem, 2016, 2016, 3838
DOI: 10.1002/ejic.201600611

Moving from Classical Ru-NHC to Neutral or Charged Rh-NHC Based Catalysts in Olefin Metathesis

Albert Poater

Molecules, 2016, 21, 177
DOI: 10.3390/molecules21020177

Amidinatogermylene Derivatives of Ruthenium Carbonyl: New Insights into the Reactivity of [Ru3(CO)12] with Two-Electron-Donor Reagents of High Basicity

Lucía Álvarez-Rodríguez, Javier A. Cabeza, Pablo García-Álvarez, Enrique Pérez-Carreño and Diego Polo

Inorg. Chem., 2015, 54, 2983
DOI: 10.1021/acs.inorgchem.5b00084

Metal‐free catalytic activation and borylation of the ––H bond of 1‐methyl pyrrole using adamantane‐derived aminoborane frustrated Lewis pairs: A density functional theory study

Tulsi R. Patel and Bishwajit Ganguly

J of Physical Organic Chem, 2021, 34
DOI: 10.1002/poc.4250

Bimetallic Fe–Au Carbonyl Clusters Derived from Collman’s Reagent: Synthesis, Structure and DFT Analysis of Fe(CO)4(AuNHC)2 and [Au3Fe2(CO)8(NHC)2]−

Marco Bortoluzzi, Cristiana Cesari, Iacopo Ciabatti, Cristina Femoni, Mohammad Hayatifar, Maria Carmela Iapalucci, Rita Mazzoni and Stefano Zacchini

J Clust Sci, 2017, 28, 703
DOI: 10.1007/s10876-016-1073-0

Reactivity of [WCl6] with Ethers: A Joint Computational, Spectroscopic and Crystallographic Study

Marco Bortoluzzi, Fabio Marchetti, Guido Pampaloni and Stefano Zacchini

Eur J Inorg Chem, 2016, 2016, 3169
DOI: 10.1002/ejic.201600308

Photochemical Synthesis of Triiron Oxycarbyne Clusters

Yufang Xie, Colin Lawler, Zhihong Deng and Yu Zhang

Inorg. Chem., 2025, 64, 8397
DOI: 10.1021/acs.inorgchem.5c00900

Chiral‐at‐Metal Racemization Unraveled for MX2(a‐chel)2 by means of a Computational Analysis of MoO2(acnac)2

George Dhimba, Alfred Muller and Koop Lammertsma

Chemistry A European J, 2023, 29
DOI: 10.1002/chem.202302516

Cisplatin Primary Complex with l‐Histidine Target Revealed by IR Multiple Photon Dissociation (IRMPD) Spectroscopy

Davide Corinti, Alberto De Petris, Cecilia Coletti, Nazzareno Re, Barbara Chiavarino, Maria E. Crestoni and Simonetta Fornarini

ChemPhysChem, 2017, 18, 318
DOI: 10.1002/cphc.201601172

Spectroscopic, Solvation Effects and MD Simulation of an Adamantane-Carbohydrazide Derivative, a Potential Antiviral Agent

Lamya H. Al-Wahaibi, Mohnad Abdalla, Y. Sheena Mary, Y. Shyma Mary, Renyer Alves Costa, Meenakshi Rana, Ali A. El-Emam, Hanan M. Hassan and Nora H. Al-Shaalan

Polycyclic Aromatic Compounds, 2023, 43, 2056
DOI: 10.1080/10406638.2022.2039233

Reactivity Studies on a Binuclear Ruthenium(0) Complex Equipped with a Bridging κ2N,Ge-Amidinatogermylene Ligand

Javier A. Cabeza, José M. Fernández-Colinas, Pablo García-Álvarez, Enrique Pérez-Carreño and Diego Polo

Inorg. Chem., 2015, 54, 4850
DOI: 10.1021/acs.inorgchem.5b00412

New hybrid cluster-continuum model for pKa values calculations: Case study of neurotransmitters’ amino group acidity

Miroslav M. Ristić, Milena Petković, Branislav Milovanović, Jelena Belić and Mihajlo Etinski

Chemical Physics, 2019, 516, 55
DOI: 10.1016/j.chemphys.2018.08.022

Palladium(II) and platinum(II) pyrrolate-quinoline-imine chloro-complexes by metal-assisted condensation reactions

Marco Bortoluzzi, Lodovico Agostinis and Valerio Bertolasi

Chem. Pap., 2020, 74, 3673
DOI: 10.1007/s11696-019-00753-6

Metal-functionalized BCN nanocages for Cl2, COCl2, H2S, and NH3 detection: a DFT study on sensing efficiency, humidity effects, and thermal stability

Unnati Jethawa and Ajay Chaudhari

Carbon Lett., 2026
DOI: 10.1007/s42823-026-01038-1

In Silico Investigation of Molecular Properties and Molecular Docking of Darunavir: An Anti‐HIV Drug

Shiv Kumar, Gargi Tiwari and Dipendra Sharma

Macromolecular Symposia, 2024, 413
DOI: 10.1002/masy.202400052

Beyond Density Functional Theory: The Multiconfigurational Approach To Model Heterogeneous Catalysis

Carlo Alberto Gaggioli, Samuel J. Stoneburner, Christopher J. Cramer and Laura Gagliardi

ACS Catal., 2019, 9, 8481
DOI: 10.1021/acscatal.9b01775

Enhancing Effects of the Cyano Group on the C-X∙∙∙N Hydrogen or Halogen Bond in Complexes of X-Cyanomethanes with Trimethyl Amine: CH3−n(CN)nX∙∙∙NMe3, (n = 0–3; X = H, Cl, Br, I)

Rubén D. Parra and Sławomir J. Grabowski

IJMS, 2022, 23, 11289
DOI: 10.3390/ijms231911289

Computational Mechanistic Analysis of Intramolecular Cycloadditions of the 1,3-Dithiolium Cation with Adjacent Alkene and Allene Functional Groups

Matthew A. Johnson, Christopher Flinn and Yuming Zhao

ACS Omega, 2018, 3, 9770
DOI: 10.1021/acsomega.8b01332

Promotion Energy Analysis Predicts Reaction Modes: Nucleophilic and Electrophilic Aromatic Substitution Reactions

Thijs Stuyver and Sason Shaik

J. Am. Chem. Soc., 2021, 143, 4367
DOI: 10.1021/jacs.1c00307

Structural Characterization of a Fluorido‐Amide of Niobium, and Facile CO2 Incorporation Affording a Fluorido‐Carbamate

Giulio Bresciani, Marco Bortoluzzi, Stefano Zacchini, Fabio Marchetti and Guido Pampaloni

Eur J Inorg Chem, 2018, 2018, 999
DOI: 10.1002/ejic.201701309

Nickel and Copper in C–H Activation and Carbenoid Chemistry: A Descriptor-Based Comparative Analysis of Transition Metals

Sasha Gazzari-Jara, Olivier Aroule, Guillaume Hoffmann, Henry Chermette, Christophe Morell and Barbara Herrera

J. Phys. Chem. A, 2026, 130, 1078
DOI: 10.1021/acs.jpca.5c07321

Synthesis and Characterization of Dithia[3.3]paracyclophane-Bridged Binuclear Ruthenium Vinyl and Alkynyl Complexes

Jian-Long Xia, Wing Y. Man, Xinxun Zhu, Chan Zhang, Guo-Jun Jin, Phil A. Schauer, Mark A. Fox, Jun Yin, Guang-Ao Yu, Paul J. Low and Sheng Hua Liu

Organometallics, 2012, 31, 5321
DOI: 10.1021/om300338j

On the stereoselectivity of the cross metathesis of olefins catalyzed by a second-generation catalyst

J. Pablo Martínez and Bartosz Trzaskowski

Catalysis Communications, 2022, 172, 106552
DOI: 10.1016/j.catcom.2022.106552

Electrocatalytic CO2 Reduction with Cis and Trans Conformers of a Rigid Dinuclear Rhenium Complex: Comparing the Monometallic and Cooperative Bimetallic Pathways

Weiwei Yang, Sayontani Sinha Roy, Winston C. Pitts, Rebekah L. Nelson, Frank R. Fronczek and Jonah W. Jurss

Inorg. Chem., 2018, 57, 9564
DOI: 10.1021/acs.inorgchem.8b01775

Understanding Terminal versus Bridging End-on N2 Coordination in Transition Metal Complexes

Lynn S. Yamout, Mohamad Ataya, Faraj Hasanayn, Patrick L. Holland, Alexander J. M. Miller and Alan S. Goldman

J. Am. Chem. Soc., 2021, 143, 9744
DOI: 10.1021/jacs.1c01146

Troubles in the Systematic Prediction of Transition Metal Thermochemistry with Contemporary Out-of-the-Box Methods

Yury Minenkov, Edrisse Chermak and Luigi Cavallo

J. Chem. Theory Comput., 2016, 12, 1542
DOI: 10.1021/acs.jctc.5b01163

Gas sensing behavior of metal-phthalocyanines: Effects of electronic structure on sensitivity

Malay Kumar Rana, Mousumi Sinha and Siddhartha Panda

Chemical Physics, 2018, 513, 23
DOI: 10.1016/j.chemphys.2018.06.021

Computational Studies of Synthetically Relevant Homogeneous Organometallic Catalysis Involving Ni, Pd, Ir, and Rh: An Overview of Commonly Employed DFT Methods and Mechanistic Insights

Theresa Sperger, Italo A. Sanhueza, Indrek Kalvet and Franziska Schoenebeck

Chem. Rev., 2015, 115, 9532
DOI: 10.1021/acs.chemrev.5b00163

The reactivity of tungsten hexachloride with tetrahydrofuran and 2-methoxyethanol

Sabrina Bianchi, Marco Bortoluzzi, Valter Castelvetro, Fabio Marchetti, Guido Pampaloni, Calogero Pinzino and Stefano Zacchini

Polyhedron, 2016, 117, 769
DOI: 10.1016/j.poly.2016.07.024

Computational Evaluation and Design of Polyethylene Zirconocene Catalysts with Noncovalent Dispersion Interactions

Steven M. Maley, Robert Steagall, Graham R. Lief, Richard M. Buck, Qing Yang, Orson L. Sydora, Steven M. Bischof and Daniel H. Ess

Organometallics, 2022, 41, 581
DOI: 10.1021/acs.organomet.1c00670

Some DADNE Embedded Push-Pull Type Structures - A DFT Study

Lemi Türker

Earthline Journal of Chemical Sciences, 2019, 1
DOI: 10.34198/ejcs.2119.123

Structural, Electronic, and Spectral Properties of Metal Dimethylglyoximato [M(DMG)2; M = Ni2+, Cu2+] Complexes: A Comparative Theoretical Study

Syed Yunus Ali, Kambham Devendra Reddy and Arun K. Manna

J. Phys. Chem. A, 2019, 123, 9166
DOI: 10.1021/acs.jpca.9b06762

Quantum chemical study on phenethylamines reveals new cation structures

Miroslav M. Ristić, Milena Petković and Mihajlo Etinski

Computational and Theoretical Chemistry, 2017, 1114, 47
DOI: 10.1016/j.comptc.2017.05.029

Further insights into platinum carbonyl Chini clusters

Beatrice Berti, Marco Bortoluzzi, Alessandro Ceriotti, Cristiana Cesari, Cristina Femoni, Maria Carmela Iapalucci and Stefano Zacchini

Inorganica Chimica Acta, 2020, 512, 119904
DOI: 10.1016/j.ica.2020.119904

Ruthenium Carbene Complexes Analogous to Grubbs-I Catalysts Featuring Germylenes as Ancillary Ligands

Lucía Álvarez-Rodríguez, Javier A. Cabeza, Pablo García-Álvarez and Enrique Pérez-Carreño

Organometallics, 2018, 37, 3399
DOI: 10.1021/acs.organomet.7b00905

Theoretical and experimental investigation on newly synthesized pyrazolopyridine derivatives: Insight into the compound activity, NLO response, and molecular dynamics

Youness El Bakri, Shaaban K. Mohamed, Subramani Karthikeyan, Etify A. Bakhite, Atazaz Ahsin, Suzan Abuelhassan, Islam S. Marae, Abdelhamid A.E. Soliman, Esraa Khamies, Maha Q.M. Qahtan, Hatem A. Abuelizz, Rashad Al-Salahi and Joel T. Mague

Journal of Molecular Structure, 2025, 1321, 140139
DOI: 10.1016/j.molstruc.2024.140139

Design and construction of one-dimensional coordination polymers based on the dispiro-dipyridyloxy-cyclotriphosphazene ligand

Derya Davarcı

Polyhedron, 2018, 146, 99
DOI: 10.1016/j.poly.2018.02.022

Controllable ROMP Tacticity by Harnessing the Fluxionality of Stereogenic‐at‐Ruthenium Complexes

Malte S. Mikus, Sebastian Torker and Amir H. Hoveyda

Angew Chem Int Ed, 2016, 55, 4997
DOI: 10.1002/anie.201601004

Screening the biological properties of transition metal carbamates reveals gold(I) and silver(I) complexes as potent cytotoxic and antimicrobial agents

Giulio Bresciani, Natalia Busto, Valentina Ceccherini, Marco Bortoluzzi, Guido Pampaloni, Begoña Garcia and Fabio Marchetti

Journal of Inorganic Biochemistry, 2022, 227, 111667
DOI: 10.1016/j.jinorgbio.2021.111667

Structure, Bonding, and Stability of Mercury Complexes with Thiolate and Thioether Ligands from High-Resolution XANES Spectroscopy and First-Principles Calculations

Alain Manceau, Cyprien Lemouchi, Mauro Rovezzi, Martine Lanson, Pieter Glatzel, Kathryn L. Nagy, Isabelle Gautier-Luneau, Yves Joly and Mironel Enescu

Inorg. Chem., 2015, 54, 11776
DOI: 10.1021/acs.inorgchem.5b01932

On the Importance of Decarbonylation as a Side‐Reaction in the Ruthenium‐Catalysed Dehydrogenation of Alcohols: A Combined Experimental and Density Functional Study

Nicolas Sieffert, Romain Réocreux, Patrizia Lorusso, David J. Cole‐Hamilton and Michael Bühl

Chemistry A European J, 2014, 20, 4141
DOI: 10.1002/chem.201303722

A DFT study on the mechanism of palladium-catalysed tandem reaction of ortho-electron-deficient alkynyl-substituted aryl aldehydes with indoles

Ying-Xue Zhao, Zeng-Xia Zhao and Hong-Xing Zhang

Molecular Physics, 2020, 118, e1576933
DOI: 10.1080/00268976.2019.1576933

New palladium catalyst immobilized on epoxy resin: synthesis, characterization and catalytic activity

Natalia Sienkiewicz, Krzysztof Strzelec, Piotr Pospiech, Marek Cypryk and Tomasz Szmechtyk

Applied Organom Chemis, 2016, 30, 4
DOI: 10.1002/aoc.3389

High Extinction Coefficient Ru‐Sensitizers that Promote Hole Transfer on Nanocrystalline TiO2

Maria Abrahamsson, Joachim H. J. Hedberg, Hans‐Christian Becker, Aaron Staniszewski, Wayne H. Pearson, William B. Heuer and Gerald J. Meyer

ChemPhysChem, 2014, 15, 1154
DOI: 10.1002/cphc.201301193

Insight into the Substitution Mechanism of Antitumor Au(I) N-Heterocyclic Carbene Complexes by Cysteine and Selenocysteine

Iogann Tolbatov, Cecilia Coletti, Alessandro Marrone and Nazzareno Re

Inorg. Chem., 2020, 59, 3312
DOI: 10.1021/acs.inorgchem.0c00106

Silaborative Assembly of Allenamides and Alkynes: Highly Regio‐ and Stereocontrolled Access to Bi‐ or Trimetallic Skipped Dienes

Tapas R. Pradhan, Mukti Paudel, Taisiia Feoktistova, Paul Ha‐Yeon Cheong and Jin Kyoon Park

Angew Chem Int Ed, 2022, 61
DOI: 10.1002/anie.202116154

Mechanism of CuAAC reaction: In acetic acid and aprotic conditions

Cihan Özen and Nurcan Şenyurt Tüzün

Journal of Molecular Catalysis A: Chemical, 2017, 426, 150
DOI: 10.1016/j.molcata.2016.11.010

Catalytic Studies of VO(IV) Complexes in Alcohol Oligomerization and Ethylene/(Ethylene-1-octene) Polymerization: Structure–Activity and Mechanistic Insights

Joanna Drzeżdżon, Marzena Białek, Iwona Anusiewicz, Stefania Zappia, Mattia Lopresti, Luca Palin, Marco Milanesio, Mateusz A. Baluk, Rafał Grubba, Anna Ordyszewska-Lach and Dagmara Jacewicz

J. Phys. Chem. B, 2025, 129, 12468
DOI: 10.1021/acs.jpcb.5c05374

Investigation of the chemical and optical properties of halogen-substituted N-methyl-4-piperidone curcumin analogs by density functional theory calculations

Aulia Sukma Hutama, Hendra Huang and Yehezkiel Steven Kurniawan

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2019, 221, 117152
DOI: 10.1016/j.saa.2019.117152

Synthesis, characterization and sensing mechanism of a novel fluorescence probe for Fe(III) in semi-aqueous solution based on a Schiff base hexadentate receptor

Farkhondeh Ooshall, Saeed Jamehbozorgi, Reza Golbedaghi, Licínia L.G. Justino, Keyvan Mirzaei Feshalame, Mozhdeh Liyaghati-Delshad, Hossein Anaraki-Ardakani, Babak Jaleh and Rui Fausto

Inorganica Chimica Acta, 2023, 558, 121761
DOI: 10.1016/j.ica.2023.121761

Accuracy of DLPNO–CCSD(T) Method for Noncovalent Bond Dissociation Enthalpies from Coinage Metal Cation Complexes

Yury Minenkov, Edrisse Chermak and Luigi Cavallo

J. Chem. Theory Comput., 2015, 11, 4664
DOI: 10.1021/acs.jctc.5b00584

Double Centrosymmetric Si···π Tetrel Bonds as New Synthons─Evidence from Crystal Structures and DFT Calculations

Mohammad Aarabi, Samira Gholami and Sławomir J. Grabowski

J. Phys. Chem. A, 2023, 127, 9995
DOI: 10.1021/acs.jpca.3c06514

Synthesis, Crystal Structure, and Supramolecular Architecture of a Novel Tetrahedral Triazole Ligand: SC-XRD, Hirshfeld, and DFT Insights

P. Gangadhar, M. Praveen, K. Narendra, P. Amesh and A. Aditya Prasad

Journal of Molecular Structure, 2026, 1358, 145243
DOI: 10.1016/j.molstruc.2026.145243

Serendipitous Metal‐Catalyzed H–H/Si–H Exchange

Georgii I. Nikonov, Sergei F. Vyboishchikov, Oleg Sherbrooke and Razvan Simionescu

Eur J Inorg Chem, 2014, 2014, 2896
DOI: 10.1002/ejic.201402202

Effect of carbon spacer number on the adsorption of scheelite targeted bifunctional flotation collectors: A DFT study

Baoyu Chen, Lijun Deng, Jingjing Zhang, Shuaikun Lu, Yuqi Miao, Guixia Fan, Xinyu Tao, Shaohang Cao, Li Wang, Yijun Cao, Guosheng Li and Jianyong He

Journal of Molecular Liquids, 2025, 427, 127415
DOI: 10.1016/j.molliq.2025.127415

Mono-, Di- and Tetra-iron Complexes with Selenium or Sulphur Functionalized Vinyliminium Ligands: Synthesis, Structural Characterization and Antiproliferative Activity

Gabriele Agonigi, Lucinda K. Batchelor, Eleonora Ferretti, Silvia Schoch, Marco Bortoluzzi, Simona Braccini, Federica Chiellini, Lorenzo Biancalana, Stefano Zacchini, Guido Pampaloni, Biprajit Sarkar, Paul J. Dyson and Fabio Marchetti

Molecules, 2020, 25, 1656
DOI: 10.3390/molecules25071656

Nano-porous C4N as a toxic pesticide's scavenger: A quantum chemical approach

Misbah Asif, Hasnain Sajid, Khurshid Ayub, Adnan Ali Khan, Rashid Ahmad, Muhammad Ans and Tariq Mahmood

Journal of Molecular Graphics and Modelling, 2022, 111, 108078
DOI: 10.1016/j.jmgm.2021.108078

Structure of alkaline aqueous NaBH4 solutions by X-ray scattering and empirical potential structure refinement

Yongquan Zhou, Toshio Yamaguchi, Koji Yoshida, Chunhui Fang, Yan Fang and Fayan Zhu

Journal of Molecular Liquids, 2019, 274, 173
DOI: 10.1016/j.molliq.2018.10.124

Methane Activations by Titanium Neopentylidene Complexes: Electronic Resilience and Steric Control

Dragan B. Ninković, Salvador Moncho, Predrag V. Petrović, Snežana D. Zarić, Michael B. Hall and Edward N. Brothers

Inorg. Chem., 2017, 56, 9264
DOI: 10.1021/acs.inorgchem.7b01340

New Tricks for an Old Dog: Grubbs Catalysts Enable Efficient Hydrogen Production from Aqueous-Phase Methanol Reforming

Qian Wang, Jialing Lan, Rong Liang, Yihao Xia, Lei Qin, Lung Wa Chung and Zhiping Zheng

ACS Catal., 2022, 12, 2212
DOI: 10.1021/acscatal.1c05369

Organometallic ruthenium(II)-arene complexes with triphenylphosphine amino acid bioconjugates: Synthesis, characterization and biological properties

Margareta Pernar, Zoran Kokan, Juran Kralj, Zoran Glasovac, Lidija-Marija Tumir, Ivo Piantanida, Domagoj Eljuga, Iztok Turel, Anamaria Brozovic and Srećko I. Kirin

Bioorganic Chemistry, 2019, 87, 432
DOI: 10.1016/j.bioorg.2019.03.048

Adsorption Behavior of Gold Ions on Nanofiber Webs Containing Protein Polyhedral Crystals

Shuto Matsuura, Takashi Iwahashi, Hajime Mori, Akihiko Tanioka and Hidetoshi Matsumoto

ACS Omega, 2025, 10, 23308
DOI: 10.1021/acsomega.5c01719

High Magnetic Anisotropy of a Square-Planar Iron-Carbene Complex

Brett M. Hakey, Dylan C. Leary, Jin Xiong, Caleb F. Harris, Jonathan M. Darmon, Jeffrey L. Petersen, John F. Berry, Yisong Guo and Carsten Milsmann

Inorg. Chem., 2021, 60, 18575
DOI: 10.1021/acs.inorgchem.1c01860

Seeing Is Believing: Experimental Spin States from Machine Learning Model Structure Predictions

Michael G. Taylor, Tzuhsiung Yang, Sean Lin, Aditya Nandy, Jon Paul Janet, Chenru Duan and Heather J. Kulik

J. Phys. Chem. A, 2020, 124, 3286
DOI: 10.1021/acs.jpca.0c01458

Intramolecular Hydrogen Bond Energy and Its Decomposition—O–H∙∙∙O Interactions

Sławomir Grabowski

Crystals, 2020, 11, 5
DOI: 10.3390/cryst11010005

Origins of Initiation Rate Differences in Ruthenium Olefin Metathesis Catalysts Containing Chelating Benzylidenes

Keary M. Engle, Gang Lu, Shao-Xiong Lennon Luo, Lawrence M. Henling, Michael K. Takase, Peng Liu, K. N. Houk and Robert H. Grubbs

J. Am. Chem. Soc., 2015, 137, 5782
DOI: 10.1021/jacs.5b01144

Self-focusing behaviour of dichlorobis(sarcosinato)zinc(II) complex investigated by DFT computations, fluorescence, laser damaged threshold and Z-scan technique

S. Chitrambalam, Sunila Abraham, V.K. Rastogi and I. Hubert Joe

Chemical Physics Letters, 2020, 754, 137648
DOI: 10.1016/j.cplett.2020.137648

Ruthenium‐catalyzed asymmetric ene‐yne metathesis

Meng Liu, Morwenna S. M. Pearson‐Long, Philippe Bertus and Fabien Boeda

ChemCatChem, 2024, 16
DOI: 10.1002/cctc.202301236

Thermodynamics and DFT-guided ionic liquid screening for enhanced drug solubility and mechanistic elucidation

Mengjing Feng, Zhigang Lei and Chengmin Gui

Chemical Engineering Science, 2026, 325, 123488
DOI: 10.1016/j.ces.2026.123488

Highly active late second-row transition metals loaded B12P12 nanocages as bifunctional single atom catalysts toward hydrogen and oxygen evolution reactions

Abdulrahman Allangawi, Khurshid Ayub, Mazhar Amjad Gilani, Abdulla Ebrahim, Muhammad Imran and Tariq Mahmood

International Journal of Hydrogen Energy, 2024, 61, 47
DOI: 10.1016/j.ijhydene.2024.02.294

Probing the performance of DFT in the structural characterization of [FeFe] hydrogenase models

Piotr Matczak, Philipp Buday, Stephan Kupfer, Helmar Görls, Grzegorz Mlostoń and Wolfgang Weigand

J Comput Chem, 2025, 46
DOI: 10.1002/jcc.27515

Structural effects of meso-halogenation on porphyrins

Keith J Flanagan, Maximilian Paradiz Dominguez, Zoi Melissari, Hans-Georg Eckhardt, René M Williams, Dáire Gibbons, Caroline Prior, Gemma M Locke, Alina Meindl, Aoife A Ryan and Mathias O Senge

Beilstein J. Org. Chem., 2021, 17, 1149
DOI: 10.3762/bjoc.17.88

A Computational Study of the MoO2(acac)2 Catalyzed Epoxidation of Ethylene with Hydrogen Peroxide and t‐Butyl Hydroperoxide

George Dhimba, Alfred Muller and Koop Lammertsma

ChemCatChem, 2023, 15
DOI: 10.1002/cctc.202201031

One-pot photo-synthesis and in-situ generation of hydrogen by silver/strontium titanate photocatalyst under visible or near-UV light and role of midgap states: Experiment and DFT computations

Sean Taylor, Michael L. McKee and Alexander Samokhvalov

Journal of Photochemistry and Photobiology A: Chemistry, 2017, 342, 143
DOI: 10.1016/j.jphotochem.2017.04.006

Gas‐Phase Transformation of Fluorinated Benzoporphyrins to Porphyrin‐Embedded Conical Nanocarbons

Dominik Lungerich, Jakob Felix Hitzenberger, Michael Ruppel, Tibor Döpper, Matthias Witt, Ivana Ivanović‐Burmazović, Andreas Görling, Norbert Jux and Thomas Drewello

Chemistry A European J, 2020, 26, 12180
DOI: 10.1002/chem.202002638

Chiral‐at‐Molybdenum – A Computational Study on N‐Substituted cis‐MoO2(nacnac)2

George Dhimba, Alfred Muller and Koop Lammertsma

Eur J Inorg Chem, 2023, 26
DOI: 10.1002/ejic.202300256

SA-GNN: Prediction of material properties using graph neural network based on multi-head self-attention optimization

Yasen Cui, Jian Zhu, Wei Zhou, Huaijuan Zang, Yongsheng Ren, Jiajia Xu, Shu Zhan and Wenhui Ma

AIP Advances, 2024, 14
DOI: 10.1063/5.0186891

Structural, Vibrational, Thermal, and Cytotoxic Characterization of Aqua(1,10‐Phenanthroline)(L‐Serinato)Copper(II) Nitrate Complex Combined with DFT Calculations

Marina C. Ramos, João G. de Oliveira Neto, Carlos E. S. Nogueira, Aramys S. Reis, Francisco F. de Sousa, Luzeli M. da Silva and Adenilson O. dos Santos

Cryst. Res. Technol., 2023, 58
DOI: 10.1002/crat.202300240

Racemization Pathway for MoO2(acac)2 Favored over Ray–Dutt, Bailar, and Conte–Hippler Twists

George Dhimba, Alfred Muller and Koop Lammertsma

Inorg. Chem., 2022, 61, 14918
DOI: 10.1021/acs.inorgchem.2c00824

Heats of Formation of Medium-Sized Organic Compounds from Contemporary Electronic Structure Methods

Yury Minenkov, Heng Wang, Zhandong Wang, S. Mani Sarathy and Luigi Cavallo

J. Chem. Theory Comput., 2017, 13, 3537
DOI: 10.1021/acs.jctc.7b00335

Mechanisms, challenges, and opportunities of dual Ni/photoredox‐catalyzed C(sp2)–C(sp3) cross‐couplings

Mingbin Yuan and Osvaldo Gutierrez

WIREs Comput Mol Sci, 2022, 12
DOI: 10.1002/wcms.1573

Computational insights into the mechanisms of Ru-catalyzed cycloisomerization of 2-ethynylaniline and 2-(2-propynyl)tosylanilide: The role of pyridine in assisting the metal-vinylidene formation

Abosede Adejoke Ogunlana, Jianping Zou and Xiaoguang Bao

Journal of Organometallic Chemistry, 2018, 864, 160
DOI: 10.1016/j.jorganchem.2018.03.036

Formation of Ni(I) Species upon Activation of 5,6,7-Trihydroquinolin-8-imine Nickel(II) Dihalides with MAO and MMAO

Artem D. Stepanov, Igor E. Soshnikov, Nina V. Semikolenova, Konstantin P. Bryliakov and Evgenii P. Talsi

Organometallics, 2024, 43, 3204
DOI: 10.1021/acs.organomet.4c00227

Preparation, reactivity and photoluminescence of copper(I) borohydride complexes with bis[(2-diphenylphosphino)phenyl] ether as chelating ligand

Valentina Ferraro, Jesús Castro, Enrico Trave and Marco Bortoluzzi

Journal of Organometallic Chemistry, 2022, 957, 122171
DOI: 10.1016/j.jorganchem.2021.122171

Experimental and Theoretical Study of CO2 Insertion into Ruthenium Hydride Complexes

Srinivasan Ramakrishnan, Kate M. Waldie, Ingolf Warnke, Antonio G. De Crisci, Victor S. Batista, Robert M. Waymouth and Christopher E. D. Chidsey

Inorg. Chem., 2016, 55, 1623
DOI: 10.1021/acs.inorgchem.5b02556

A density functional study on synthetic polymer–amino acid interaction

Bhabesh Chandra Deka and Pradip Kr. Bhattacharyya

J Chem Sci, 2018, 130
DOI: 10.1007/s12039-018-1524-2

Interaction between [(η6-p-cym)M(H2O)3]2+ (MII = Ru, Os) or [(η5-Cp*)M(H2O)3]2+ (MIII = Rh, Ir) and Phosphonate Derivatives of Iminodiacetic Acid: A Solution Equilibrium and DFT Study

Linda Bíró, Botond Tóth, Norbert Lihi, Etelka Farkas and Péter Buglyó

Molecules, 2023, 28, 1477
DOI: 10.3390/molecules28031477

Deciphering Supramolecular Interactions and Electronic Behavior via Frontier Molecular Orbitals, Time-Dependent Density Functional Theory and Molecular Electrostatic Potential Analyses of Pyrimidine Based Mn(II) Complex with Hirshfeld Surface Analysis and Binding with Serum Albumin Using Molecular Docking Studies

R. Modak, M. Raish, M. Guin, S. Paul, S. Bag, A. Jana and S. Konar

Russ. J. Phys. Chem. B, 2025, 19, 1032
DOI: 10.1134/S1990793125700721

Krypton-methanol spectroscopic study: Assessment of the complexation dynamics and the role of the van der Waals interaction

Amanda Bárbara Mendes de Aquino, Luciano Almeida Leal, Valter H. Carvalho-Silva, Ricardo Gargano, Luiz Antônio Ribeiro Junior and Wiliam Ferreira da Cunha

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2018, 205, 179
DOI: 10.1016/j.saa.2018.06.110

Destructive Effect of Zinc on TEX - A DFT Treatment

Lemi Türker

EJCS, 2019, 1
DOI: 10.34198/ejcs.3120.115

Synthesis and characterization of two one-dimensional CdII coordination polymers (CPs) with 5-amino-2,4,6-tribromoisophthalic acid and flexible N-donor bipyridyl ligands

Chong Zhang and Kou-Lin Zhang

Acta Crystallogr C Struct Chem, 2018, 74, 951
DOI: 10.1107/S205322961801015X

New Ni(II) and Cu(II) Schiff base coordination complexes derived from 5-Bromo-salicylaldehyde and 3-picoyl amine/ethylenediamine: Synthesis, structure, Hirshfeld surface and molecular docking study with SARS-CoV-2 7EFP-main protease

Aprajita and Mukesh Choudhary

Polyhedron, 2023, 232, 116296
DOI: 10.1016/j.poly.2023.116296

Infrared, Raman and computational study of a crystalline mononuclear copper complex of relevance to the pigment Verdigris

Elena Platania, Noëlle L.W. Streeton, Hartmut Kutzke, Arne Karlsson, Einar Uggerud and Niels Højmark Andersen

Vibrational Spectroscopy, 2018, 97, 66
DOI: 10.1016/j.vibspec.2018.05.004

2‐Hydroxy‐5‐nitropyridine and 5‐nitro‐2‐pyridone: Tautomerism, infrared, Raman, and NMR spectral interpretations, normal coordinate analysis, and DFT calculations

Tarek A. Mohamed, Ibrahim A. Shaaban, Usama A. Soliman and Wajdi M. Zoghaib

J Chinese Chemical Soc, 2021, 68, 1863
DOI: 10.1002/jccs.202100064

Super-Reduced Polyoxometalates: Excellent Molecular Cluster Battery Components and Semipermeable Molecular Capacitors

Yoshio Nishimoto, Daisuke Yokogawa, Hirofumi Yoshikawa, Kunio Awaga and Stephan Irle

J. Am. Chem. Soc., 2014, 136, 9042
DOI: 10.1021/ja5032369

Designing Pd and Ni Catalysts for Cross-Coupling Reactions by Minimizing Off-Cycle Species

David Balcells and Ainara Nova

ACS Catal., 2018, 8, 3499
DOI: 10.1021/acscatal.8b00230

Tuning the Optical Properties of Novel Antitumoral Drugs Based on Cyclometalated Iridium(III) Complexes

José Pedro Cerón-Carrasco, José Zúñiga and Alberto Requena

J. Phys. Chem. A, 2019, 123, 8644
DOI: 10.1021/acs.jpca.9b06216

Impact of Size and Electronegativity of Halide Anions on Hydrogen Bonds and Properties of 1-Ethyl-3-methylimidazolium-Based Ionic Liquids

Paridhi Sanchora, Deepak K. Pandey, Debkumar Rana, Arnulf Materny and Dheeraj K. Singh

J. Phys. Chem. A, 2019, 123, 4948
DOI: 10.1021/acs.jpca.9b04116

Analysis of the Phase Stability of LiMO2 Layered Oxides (M = Co, Mn, Ni)

Mariarosaria Tuccillo, Oriele Palumbo, Michele Pavone, Ana Belen Muñoz-García, Annalisa Paolone and Sergio Brutti

Crystals, 2020, 10, 526
DOI: 10.3390/cryst10060526

Functionalized Graphene-Incorporated Cupric Oxide Charge-Transport Layer for Enhanced Photoelectrochemical Performance and Hydrogen Evolution

Ambati Mounika Sai Krishna, Brindha Ramasubramanian, Sheik Haseena, Priyanka Bamola, Himani Sharma, Chandreswar Mahata, Alexander Chroneos, Satheesh Krishnamurthy, Mahesh Kumar Ravva, Basavaiah Chandu, Yee-Fun Lim, Avishek Kumar, Seeram Ramakrishna, Sajal Biring, Sabyasachi Chakrabortty and Goutam Kumar Dalapati

Catalysts, 2023, 13, 785
DOI: 10.3390/catal13040785

Mapping the Trajectory of Nucleophilic Substitution at Silicon Using a peri‐Substituted Acenaphthyl Scaffold

Emanuel Hupf, Marian Olaru, Ciprian I. Raţ, Malte Fugel, Christian B. Hübschle, Enno Lork, Simon Grabowsky, Stefan Mebs and Jens Beckmann

Chemistry A European J, 2017, 23, 10568
DOI: 10.1002/chem.201700992

The Protonation States of Oxo-Bridged MnIV Dimers Resolved by Experimental and Computational Mn K Pre-Edge X-ray Absorption Spectroscopy

Vera Krewald, Benedikt Lassalle-Kaiser, Thaddeus T. Boron, Christopher J. Pollock, Jan Kern, Martha A. Beckwith, Vittal K. Yachandra, Vincent L. Pecoraro, Junko Yano, Frank Neese and Serena DeBeer

Inorg. Chem., 2013, 52, 12904
DOI: 10.1021/ic4008203

Supramolecular characterisation of salts of 4-(2-methoxyphenyl)piperazin-1-ium and 4-phenylpiperazin-1-ium cations with simple-organic anions; a closer look at the binding energies of cation-anion pairs formed by charge-assisted (+)N−H···O(-) and (+)N−H···O hydrogen bonds

Holehundi J. Shankara Prasad, Haleyur G. Anil Kumar, Thaluru M. Mohan Kumar, Channappa N. Kavitha, Devaraju, Hemmige S. Yathirajan, Sean R. Parkin and Lilianna Chęcińska

Journal of Molecular Structure, 2023, 1292, 136193
DOI: 10.1016/j.molstruc.2023.136193

Mechanistic Insight into the 2° Alcohol Oxidation Mediated by an Efficient CuI/L-Proline-TEMPO Catalyst—A Density Functional Theory Study

Siyu Li, Lin Cheng, Qi Wu, Qiancheng Zhang, Jucai Yang and Juming Liu

Catalysts, 2017, 7, 264
DOI: 10.3390/catal7090264

Elusive intermediates in cisplatin reaction with target amino acids: Platinum(II)-cysteine complexes assayed by IR ion spectroscopy and DFT calculations

Davide Corinti, Roberto Paciotti, Cecilia Coletti, Nazzareno Re, Barbara Chiavarino, Maria Elisa Crestoni and Simonetta Fornarini

Journal of Inorganic Biochemistry, 2022, 237, 112017
DOI: 10.1016/j.jinorgbio.2022.112017

Microhydration of BH4–: Dihydrogen Bonds, Structure, Stability, and Raman Spectra

Yongquan Zhou, Koji Yoshida, Toshio Yamaguchi, Hongyan Liu, Chunhui Fang and Yan Fang

J. Phys. Chem. A, 2017, 121, 9146
DOI: 10.1021/acs.jpca.7b09703

Unparalleled single-atom catalytic efficiency of TM@Al12P12 (TM = Fe, Co, Ni, Cu) nanoclusters toward oxygen evolution reaction (OER)

Abdulrahman Allangawi, Naveen Kosar, Khurshid Ayub, Mazhar Amjad Gilani, Nadeem S. Sheikh, Muhammad Imran and Tariq Mahmood

Inorganic Chemistry Communications, 2024, 169, 113014
DOI: 10.1016/j.inoche.2024.113014

Redox-Active Metallodithiolene Groups Separated by Insulating Tetraphosphinobenzene Spacers

Kuppuswamy Arumugam, Malathy Selvachandran, Antony Obanda, Mohamed C. Shaw, Perumalreddy Chandrasekaran, Sonya L. Caston Good, Joel T. Mague, Stephen Sproules and James P. Donahue

Inorg. Chem., 2018, 57, 4023
DOI: 10.1021/acs.inorgchem.8b00201

Submerged Barriers in the Ni+ Assisted Decomposition of Propionaldehyde

A. Mansell, Z. Theis, M. G. Gutierrez, O. Nieto Faza, C. Silva Lopez and D. J. Bellert

J. Phys. Chem. A, 2016, 120, 2275
DOI: 10.1021/acs.jpca.5b08444

Benchmarking of Density Functionals for the Accurate Description of Thiol–Disulfide Exchange

Rui P. P. Neves, Pedro A. Fernandes, António J. C. Varandas and Maria J. Ramos

J. Chem. Theory Comput., 2014, 10, 4842
DOI: 10.1021/ct500840f

Pentamethylcyclopentadienyl Half-Sandwich Diazoalkane Complexes of Ruthenium: Preparation and Reactivity

Gabriele Albertin, Stefano Antoniutti, Marco Bortoluzzi, Alessandra Botter and Jesús Castro

Inorg. Chem., 2016, 55, 5592
DOI: 10.1021/acs.inorgchem.6b00671

NHC Copper(I) Complexes Bearing Dipyridylamine Ligands: Synthesis, Structural, and Photoluminescent Studies

Ronan Marion, Fabien Sguerra, Florent Di Meo, Elodie Sauvageot, Jean-François Lohier, Richard Daniellou, Jean-Luc Renaud, Mathieu Linares, Matthieu Hamel and Sylvain Gaillard

Inorg. Chem., 2014, 53, 9181
DOI: 10.1021/ic501230m

Benchmarking Ground-State Geometries and Vertical Excitation Energies of a Selection of P-Type Semiconducting Molecules with Different Polarity

Charlotte Brückner and Bernd Engels

J. Phys. Chem. A, 2015, 119, 12876
DOI: 10.1021/acs.jpca.5b10315

A Computational Study of Calcium(II) and Copper(II) Ion Binding to the Hyaluronate Molecule

Elizabeta Tratar Pirc, Jernej Zidar and Peter Bukovec

IJMS, 2012, 13, 12036
DOI: 10.3390/ijms130912036

Crystal Structure and Computational Investigation of an Analogue of Grubbs’ Second Generation Catalyst with a Fluorous Phosphine

Robert Tuba, Edward N. Brothers, Joseph H. Reibenspies, Hassan S. Bazzi and John A. Gladysz

Inorg. Chem., 2012, 51, 9943
DOI: 10.1021/ic301434g

Mechanistic Investigation of the Synthesis of Dianionic In-Derived Coordination Polymers

Caleb J. Tatebe, Emily Fromel, Michael K. Bellas, Matthias Zeller and Douglas T. Genna

Inorg. Chem., 2023, 62, 5881
DOI: 10.1021/acs.inorgchem.3c00148

Spectroscopic, structural, and intermolecular interactions of 4-(2-hydroxy-3-methoxybenzylideneamino)-N-(5-methylisoxazol-3-yl)benzenesulfonamide enol-imine and keto-amine isomers

Hitler Louis, Goodness J. Ogunwale, Ernest C. Agwamba, Tomsmith O. Unimuke, Eze F. Ahuekwe and Adedapo S. Adeyinka

Journal of Molecular Structure, 2023, 1279, 134978
DOI: 10.1016/j.molstruc.2023.134978

Deprotonation of Water Ligands in V, Cr, Mn, Fe, and Co Complexes Reduces Oxidation-Driven Carboxylate Ligand Frequency Shifts

Wooi Yee Chuah and Terry J. Frankcombe

J. Phys. Chem. B, 2016, 120, 2225
DOI: 10.1021/acs.jpcb.6b00168

MoD-QM/MM Structural Refinement Method: Characterization of Hydrogen Bonding in the Oxytricha nova G-Quadruplex

Junming Ho, Michael B. Newcomer, Christina M. Ragain, Jose A. Gascon, Enrique R. Batista, J. Patrick Loria and Victor S. Batista

J. Chem. Theory Comput., 2014, 10, 5125
DOI: 10.1021/ct500571k

Formations of bimolecular barbituric acid complexes through hydrogen bonding interactions: DFT analyses of structural and electronic features

Narjes Hajali, Afshin Taghva Manesh and Ahmad Seif

MGC, 2022, 21, 145
DOI: 10.3233/MGC-210102

Theoretical Study of the Monohydration of Mercury Compounds of Atmospheric Interest

Sonia Taamalli, Michal Pitoňák, Theodore S. Dibble, Ivan Černušák and Florent Louis

J. Phys. Chem. A, 2021, 125, 5819
DOI: 10.1021/acs.jpca.1c02772

Multiscale Simulation of the Depolymerization of Dehydrochlorinated Polyvinyl Chloride

Sophia Ezendu and Tibor Szilvási

Ind. Eng. Chem. Res., 2025, 64, 15579
DOI: 10.1021/acs.iecr.5c01412

DFT Study of Nickel‐Catalyzed Low‐Temperature Methanol Synthesis

David S. McGuinness, Jim Patel, Mohamad Hassan Amin and Suresh K. Bhargava

ChemCatChem, 2017, 9, 1837
DOI: 10.1002/cctc.201700213

Functionalized graphene-based Quantum Dots: Promising adsorbents for CO, NO2, SO2, and NH3 Pollutant Gases

Rafael Ferreira de Menezes, Fernando Pirani, Cecilia Coletti, Luiz Guilherme Machado de Macedo and Ricardo Gargano

Materials Today Communications, 2022, 31, 103426
DOI: 10.1016/j.mtcomm.2022.103426

Observation of the seleno bis-(S-glutathionyl) arsinium anion in rat bile

Graham N. George, Jürgen Gailer, Olena Ponomarenko, Paul F. La Porte, Karen Strait, Mohammad Alauddin, Habibul Ahsan, Selim Ahmed, Julian Spallholz and Ingrid J. Pickering

Journal of Inorganic Biochemistry, 2016, 158, 24
DOI: 10.1016/j.jinorgbio.2016.01.022

Does Hessian Data Improve the Performance of Machine Learning Potentials?

Austin Rodriguez, Justin S. Smith and Jose L. Mendoza-Cortes

J. Chem. Theory Comput., 2025, 21, 6698
DOI: 10.1021/acs.jctc.5c00402

Theoretical/experimental investigation and antimutagenic effect of the oxidovanadium(IV) baicalin coordination complex

Juan J. Martínez Medina, Evelina G. Ferrer, Patricia A.M. Williams and Nora B. Okulik

Inorganica Chimica Acta, 2019, 487, 369
DOI: 10.1016/j.ica.2018.12.042

Azobenzene-Iron(III)porphyrin Hybrid Composite as a Light-Driven Molecular Spin Regulator: Some Promising Insights from DFT

Amrit Sarmah, Asma Wasfi, Pavel Hobza and Nacir Tit

Chem. Mater., 2021, 33, 8786
DOI: 10.1021/acs.chemmater.1c02883

Tailoring the dielectric and ferroelectric response of mixtures containing bent-core liquid crystals through light-irradiation and composition

Jasmin Liebsch, Rebecca Strachan, Sivanujan Suthaharan, Ivan Dominguez-Candela, Carlota Auria-Soro, Andres San-Millan, Rebecca Walker, Bhaskar Chilukuri, M. Blanca Ros and Alfonso Martinez-Felipe

Journal of Molecular Liquids, 2024, 399, 124371
DOI: 10.1016/j.molliq.2024.124371

Triel Bonds─Interactions without Borders, Similarly as Hydrogen Bonds

Sławomir J. Grabowski

Crystal Growth & Design, 2025, 25, 4539
DOI: 10.1021/acs.cgd.5c00466

Coordination of Be and Mg Centres by HCN Ligands – Be…N and Mg…N Interactions

Sławomir J. Grabowski

ChemPhysChem, 2018, 19, 1830
DOI: 10.1002/cphc.201800274

Gas-Phase Thermochemistry of MX3 and M2X6 (M = Sc, Y; X = F, Cl, Br, I) from a Composite Reaction-Based Approach: Homolytic versus Heterolytic Cleavage

Irina Minenkova, Evgeniya L. Osina, Luigi Cavallo and Yury Minenkov

Inorg. Chem., 2020, 59, 17084
DOI: 10.1021/acs.inorgchem.0c02292

Computational Investigations of Enantioselection in Carbon–Carbon Bond Forming Reactions of Ruthenium Guanidinobenzimidazole Second Coordination Sphere Hydrogen Bond Donor Catalysts

Taveechai Wititsuwannakul, Tathagata Mukherjee, Michael B. Hall and John A. Gladysz

Organometallics, 2020, 39, 1149
DOI: 10.1021/acs.organomet.0c00072

Theoretical probe of absorption and fluorescence emission characteristics of highly luminescent ReL(CO)3X (L = 12H-indazolo[5,6-f][1,10]phenanthroline and X = F, Cl, Br, I): a DFT/TD-DFT study

Lukman O. Olasunkanmi and Penny P. Govender

Molecular Physics, 2022, 120
DOI: 10.1080/00268976.2021.2018062

Structure and Frontier Molecular Orbital (FMO) energies of α-Keggin-type polyoxometalate [PW12O40]3−: A systematical study with different functionals of density functional theory

Han-Ni Wu, Jing Wang, Hong Li, Na-Na Ma, Ting Zhang, Shao-Qing Shi, Li-Kai Yan and Zhong-Min Su

Computational and Theoretical Chemistry, 2016, 1089, 28
DOI: 10.1016/j.comptc.2016.05.003

Synthesis and Structural Characterization of Non‐Homoleptic Carbamato Complexes of VV and WVI and Their Facile Implantation onto Silica Surfaces

Giulio Bresciani, Marco Bortoluzzi, Stefano Zacchini, Alessio Gabbani, Francesco Pineider, Fabio Marchetti and Guido Pampaloni

Eur J Inorg Chem, 2018, 2018, 1176
DOI: 10.1002/ejic.201701260

New one-dimensional mercury(II) coordination polymers built up from dispiro-dipyridyloxy-cyclotriphosphazene: Structural, thermal and UV–Vis absorption properties

Derya Davarcı, Süreyya Oğuz Tümay, Elif Şenkuytu, Michael Wörle and Yunus Zorlu

Polyhedron, 2019, 161, 104
DOI: 10.1016/j.poly.2019.01.010

Application of Semiempirical Methods to Transition Metal Complexes: Fast Results but Hard-to-Predict Accuracy

Yury Minenkov, Dmitry I. Sharapa and Luigi Cavallo

J. Chem. Theory Comput., 2018, 14, 3428
DOI: 10.1021/acs.jctc.8b00018

In Silico Olefin Metathesis with Ru‐Based Catalysts Containing N‐Heterocyclic Carbenes Bearing C60 Fullerenes

Juan Pablo Martínez, Sai Vikrama Chaitanya Vummaleti, Laura Falivene, Steven P. Nolan, Luigi Cavallo, Miquel Solà and Albert Poater

Chemistry A European J, 2016, 22, 6617
DOI: 10.1002/chem.201600383

Chemical and Radiation Stability of Ionic Liquids: A Computational Screening Study

Niranjan V. Ilawe, Jia Fu, Shriram Ramanathan, Bryan M. Wong and Jianzhong Wu

J. Phys. Chem. C, 2016, 120, 27757
DOI: 10.1021/acs.jpcc.6b08138

Solution and solid-state characterization of Zn(II) complexes containing a new tridentate N2S ligand

Valerie Tran, Kate E. Allen, Martin Garcia Chavez, Christopher Aaron, Joseph J. Dumais, John T. York and Eric C. Brown

Polyhedron, 2018, 147, 131
DOI: 10.1016/j.poly.2018.03.008

Palladium-catalyzed phosphination and amination through C H bond functionalization on biphenyl: Amido-substituent as directing group

I-Hsiang Kao, Ching-Yu Wang, Yu-Chang Chang, Chu-Lun Wu, Yu-Jen Chiu and Fung-E Hong

Tetrahedron, 2019, 75, 387
DOI: 10.1016/j.tet.2018.12.007

Computational Design of an Iron Catalyst for Olefin Metathesis

Bo Yang and Donald G. Truhlar

Organometallics, 2018, 37, 3917
DOI: 10.1021/acs.organomet.8b00583

Reliability of computed molecular structures

Yi‐Liang Zhang, Fu‐Li Wang and Ai‐Min Ren

J Comput Chem, 2022, 43, 465
DOI: 10.1002/jcc.26807

Investigation of interactions of doxorubicin with purine nucleobases by molecular modeling

Esra Şahin Akdeniz and Cenk Selçuki

J Mol Model, 2022, 28
DOI: 10.1007/s00894-022-05031-z

Thermochemistry and Geometries for Transition-Metal Chemistry from the Random Phase Approximation

Craig Waitt, Nashali M. Ferrara and Henk Eshuis

J. Chem. Theory Comput., 2016, 12, 5350
DOI: 10.1021/acs.jctc.6b00756

Synthesis of Sulfur-Containing Exo-Bicyclic Dienes and Their Diels–Alder Reactions To Access Thiacycle-Fused Polycyclic Systems

Thomas Castanheiro, Angèle Schoenfelder, Morgan Donnard, Isabelle Chataigner and Mihaela Gulea

J. Org. Chem., 2018, 83, 4505
DOI: 10.1021/acs.joc.8b00213

Investigation of the Nature of Intermolecular Interactions in Tetra(thiocyanato)corrolato-Ag(III) Complexes: Agostic or Hydrogen Bonded?

Kasturi Sahu, Juhi Dutta, Srimoy Nayak, Panisha Nayak, Himansu S. Biswal and Sanjib Kar

Inorg. Chem., 2022, 61, 6539
DOI: 10.1021/acs.inorgchem.2c00353

Tetravalent Oxygen and Sulphur Centres Mediated by Carborane Superacid: Theoretical Analysis

Sławomir J. Grabowski, David Casanova, Elena Formoso and Jesus M. Ugalde

ChemPhysChem, 2019, 20, 2443
DOI: 10.1002/cphc.201900687

Redox Potential Tuning of Dimolybdenum Systems through Systematic Substitution by Guanidinate Ligands

Nancy Rodríguez-López, Nathalie Metta, Alejandro J. Metta-Magana and Dino Villagrán

Inorg. Chem., 2020, 59, 3091
DOI: 10.1021/acs.inorgchem.9b03394

Luminescent heteroleptic copper(I) complexes with polydentate benzotriazolyl-based ligands

Valentina Ferraro, Jesús Castro, Lodovico Agostinis and Marco Bortoluzzi

Transit Met Chem, 2021, 46, 391
DOI: 10.1007/s11243-021-00458-4

Diluent effects in the solvent extraction of rhenium (VII) with amine extractants in [Tf2N]-based ionic liquids: Experimental and COSMO-RS analysis

E. Villarroel, F. Olea, C. Araya-López, J. Gajardo, G. Merlet, R. Cabezas, J. Romero and E. Quijada-Maldonado

Journal of Molecular Liquids, 2022, 346, 117091
DOI: 10.1016/j.molliq.2021.117091

Bimolecular Coupling as a Vector for Decomposition of Fast-Initiating Olefin Metathesis Catalysts

Gwendolyn A. Bailey, Marco Foscato, Carolyn S. Higman, Craig S. Day, Vidar R. Jensen and Deryn E. Fogg

J. Am. Chem. Soc., 2018, 140, 6931
DOI: 10.1021/jacs.8b02709

Origins of Selective Formation of 5-Vinyl-2-methylene Furans from Oxyallyl/Diene (3+2) Cycloadditions with Pd(0) Catalysis

Yike Zou, Shuming Chen and K. N. Houk

J. Am. Chem. Soc., 2019, 141, 12382
DOI: 10.1021/jacs.9b05762

Arginine: II. Interactions of Its Salt Bridges with Branched Aliphatic Side Chains

Christopher M. Ng, Vivian Kui, Katherine Y. Han, Eric R. Kempson and Margaret Mandziuk

J. Phys. Chem. B, 2025, 129, 7430
DOI: 10.1021/acs.jpcb.5c02172

An Anthracene-Thiolate-Ligated Ruthenium Complex: Computational Insights into Z-Stereoselective Cross Metathesis

Juan Pablo Martínez and Bartosz Trzaskowski

J. Phys. Chem. A, 2023, 127, 9465
DOI: 10.1021/acs.jpca.3c05021

Dissociative Water Adsorption on Gas-Phase Titanium Dioxide Cluster Anions Probed with Infrared Photodissociation Spectroscopy

Marissa L. Weichman, Sreekanta Debnath, John T. Kelly, Sandy Gewinner, Wieland Schöllkopf, Daniel M. Neumark and Knut R. Asmis

Top Catal, 2018, 61, 92
DOI: 10.1007/s11244-017-0863-4

An experimental and computational comparison of phosphorus- and selenium-based ligands for catalysis

Jamie S. Ritch and Bronte J. Charette

Can. J. Chem., 2016, 94, 386
DOI: 10.1139/cjc-2015-0417

Benchmarking of density functionals for the kinetics and thermodynamics of the hydrolysis of glycosidic bonds catalyzed by glycosidases

Andreia T. Pereira, António J. M. Ribeiro, Pedro A. Fernandes and Maria J. Ramos

Int J of Quantum Chemistry, 2017, 117
DOI: 10.1002/qua.25409

Multireference Methods are Realistic and Useful Tools for Modeling Catalysis

Jenny G. Vitillo, Christopher J. Cramer and Laura Gagliardi

Israel Journal of Chemistry, 2022, 62
DOI: 10.1002/ijch.202100136

A Theoretical Study on Redox Potential and pKa of [2Fe-2S] Cluster Model from Iron-Sulfur Proteins

Isman Kurniawan, Kazutomo Kawaguchi, Mitsuo Shoji, Toru Matsui, Yasuteru Shigeta and Hidemi Nagao

Bulletin of the Chemical Society of Japan, 2018, 91, 1451
DOI: 10.1246/bcsj.20180116

Density Functional Theory Computation of Organic Compound Penetration into Sepiolite Tunnels

Deniz Karataş, Adem Tekin and Mehmet Sabri Çelik

Clays and clay miner., 2017, 65, 1
DOI: 10.1346/CCMN.2016.064043

Unveiling the electronic and molecular structure of a trinuclear ruthenium cluster containing one nitrosyl ligand

Ana Paula de Lima Batista, Jamile Rocha Pavan, Marcos Antônio Ribeiro and Sofia Nikolaou

Journal of Molecular Structure, 2024, 1308, 138119
DOI: 10.1016/j.molstruc.2024.138119

Molybdenum Trihydride Complexes: Computational Determinations of Hydrogen Positions and Rearrangement Mechanisms

Lukasz Szatkowski and Michael B. Hall

Inorg. Chem., 2015, 54, 6380
DOI: 10.1021/acs.inorgchem.5b00693

Understanding the Origin of Phosphorescence in Bismoles: A Synthetic and Computational Study

Sarah M. Parke, Mary A. B. Narreto, Emanuel Hupf, Robert McDonald, Michael J. Ferguson, Frank A. Hegmann and Eric Rivard

Inorg. Chem., 2018, 57, 7536
DOI: 10.1021/acs.inorgchem.8b00149

Synthesis of DOPO-Based Phosphonamidates and their Thermal Properties

N. Matthias Neisius, Manuel Lutz, Daniel Rentsch, Patrick Hemberger and Sabyasachi Gaan

Ind. Eng. Chem. Res., 2014, 53, 2889
DOI: 10.1021/ie403677k

Transition states, electronic structure, and magnetic properties of small-sized nickel clusters

Omar López-Estrada and Emilio Orgaz

Phys. Rev. B, 2015, 91
DOI: 10.1103/PhysRevB.91.075428

Site-Averaged Ab Initio Kinetics: Importance Learning for Multistep Reactions on Amorphous Supports

Armin Shayesteh Zadeh, Salman A. Khan, Craig Vandervelden and Baron Peters

J. Chem. Theory Comput., 2023, 19, 2873
DOI: 10.1021/acs.jctc.3c00160

Experimental, benchmarks and theoretical investigations into the complexation of chalcopyrite and silica with guar gum and beneficiation of a siliceous copper ore using polyethylene oxide as a silica depressant

Levie Mweene, Chitalu Chipili, Jeanne Pauline Munganyinka, Govinda Prasad Khanal, Subramanian Sankaran, Hyunjung Kim and Lev Filippov

Minerals Engineering, 2024, 216, 108874
DOI: 10.1016/j.mineng.2024.108874

Surface hydration of zircon and its influence on the adsorption of typical flotation collectors: First-principle calculations

Jianyong He, Rui Liu, Yunxia Wu, Yun Zhang, Wei Sun, Guosheng Li, Yijun Cao and Zhiyong Gao

Applied Surface Science, 2023, 638, 158080
DOI: 10.1016/j.apsusc.2023.158080

Investigation of the cyclo[12]carbon nanoring and respective analogues (Al6N6 and B6N6) as support for the single atom catalysis of the hydrogen evolution reaction

Abdulrahman Allangawi, Haneen H. Shanaah, Tariq Mahmood and Khurshid Ayub

Materials Science in Semiconductor Processing, 2023, 162, 107544
DOI: 10.1016/j.mssp.2023.107544

Phosphine-Based Z-Selective Ruthenium Olefin Metathesis Catalysts

Wietse Smit, Vitali Koudriavtsev, Giovanni Occhipinti, Karl W. Törnroos and Vidar R. Jensen

Organometallics, 2016, 35, 1825
DOI: 10.1021/acs.organomet.6b00214

Assessment of Density Functional Theory Methods for the Structural Prediction of Transition and Post-Transition Metal–Nucleic Acid Complexes

Briana T. A. Boychuk and Stacey D. Wetmore

J. Chem. Theory Comput., 2023, 19, 5273
DOI: 10.1021/acs.jctc.3c00127

Coordination Compounds of Niobium(IV) Oxide Dihalides Including the Synthesis and the Crystallographic Characterization of NHC Complexes

Marco Bortoluzzi, Eleonora Ferretti, Fabio Marchetti, Guido Pampaloni, Calogero Pinzino and Stefano Zacchini

Inorg. Chem., 2016, 55, 4173
DOI: 10.1021/acs.inorgchem.5b02888

Unrivaled single atom catalytic efficiency of Fe@Mg12O12 toward N2 reduction reaction (NRR) for NH3 generation

Abdulrahman Allangawi, Naveen Kosar, Khurshid Ayub, Mazhar Amjad Gilani, Muhammad Imran and Tariq Mahmood

Phys. Scr., 2024, 99, 105023
DOI: 10.1088/1402-4896/ad741f

Sandwich, Triple-Decker and Other Sandwich-like Complexes of Cyclopentadienyl Anions with Lithium or Sodium Cations

Sławomir J. Grabowski and Rubén D. Parra

Molecules, 2022, 27, 6269
DOI: 10.3390/molecules27196269

Probing solvents effects on the absorption spectrum of oxo-centered carbonyl-triruthenium clusters

Natália Marcomini Perez, Gabrielle Yumi Higashijima, Vania Martins Ramos, Ana Paula de Lima Batista and Sofia Nikolaou

Polyhedron, 2021, 194, 114944
DOI: 10.1016/j.poly.2020.114944

Transition metal-modified 1-Azahomocubane dimers: Designed catalysts for enhanced hydrogen and oxygen evolution reactions via first-principles calculations

Shimna Biju, Abdulrahman Allangawi, Remabai Balachandran, Khurshid Ayub, Mazhar Amjad Gilani, Muhammad Imran and Tariq Mahmood

International Journal of Hydrogen Energy, 2024, 77, 906
DOI: 10.1016/j.ijhydene.2024.06.261

MD-DFT Computational Studies on the Mechanistic and Conformational Parameters for the Chemoselective Tyrosine Residue Reactions of G-Protein-Coupled Receptor Peptides with [Cp*Rh(H2O)3](OTf)2in Water To Form Their [(η6-Cp*Rh-Tyr#)-GPCR peptide]2+Complexes: Noncovalent H-Bonding Interactions, Molecular Orbital Analysis, Thermodynamics, and Lowest Energy Conformations

Roberto Paciotti, Richard H. Fish and Alessandro Marrone

Organometallics, 2022, 41, 2252
DOI: 10.1021/acs.organomet.2c00259

Hybrid nucleobases as new and efficient unnatural genetic letters

N. R. Jena and P. Das

Journal of Biomolecular Structure and Dynamics, 2023, 41, 366
DOI: 10.1080/07391102.2021.2003863

Cyclic Compound Formation Mechanisms during Pyrolysis of Typical Aliphatic Acidic Amino Acids

Ding Jiang, Jiancheng Li, Shuang Wang, Hongping Li, Lili Qian, Bin Li, Xiaoxue Cheng, Yamin Hu and Xun Hu

ACS Sustainable Chem. Eng., 2020, 8, 16968
DOI: 10.1021/acssuschemeng.0c07108

Cobalt complexes able to bind dioxygen: Thermodynamic studies and DFT calculations

Chiara Cappelli, Celia Duce, Mauro Formica, Vieri Fusi, Lisa Ghezzi, Luca Giorgi, Mauro Micheloni, Paola Paoli, Patrizia Rossi and Maria Rosaria Tiné

Inorganica Chimica Acta, 2014, 417, 230
DOI: 10.1016/j.ica.2013.12.021

Experimental and Computational Assessment of Reactivity and Mechanism in C(sp3)–N Bond-Forming Reductive Elimination from Palladium(IV)

Ian M. Pendleton, Mónica H. Pérez-Temprano, Melanie S. Sanford and Paul M. Zimmerman

J. Am. Chem. Soc., 2016, 138, 6049
DOI: 10.1021/jacs.6b02714

Molecular and Descriptor Spaces for Predicting Initial Rate of Catalytic Homogeneous Quinoline Hydrogenation with Ru, Rh, Os, and Ir Catalysts

Rodolfo Izquierdo, Rafael Zadorosny, Merlín Rosales, Yovani Marrero-Ponce and Néstor Cubillan

ACS Omega, 2025
DOI: 10.1021/acsomega.4c09503

Recent Advancements in Mechanistic Studies of Palladium- and Nickel-Catalyzed Ethylene Copolymerization with Polar Monomers

Zhihui Song, Shaochi Wang, Rong Gao, Ying Wang, Qingqiang Gou, Gang Zheng, Huasheng Feng, Guoqiang Fan and Jingjing Lai

Polymers, 2023, 15, 4343
DOI: 10.3390/polym15224343

A−H…σ Hydrogen Bonds: Dihydrogen and Cycloalkanes as Proton Acceptors

Sławomir J. Grabowski

ChemPhysChem, 2019, 20, 565
DOI: 10.1002/cphc.201900045

Enantioselective Arylation of N‐Tosylimines by Phenylboronic Acid Catalysed by a Rhodium/Diene Complex: Reaction Mechanism from Density Functional Theory

Nicolas Sieffert, Julien Boisson and Sandrine Py

Chemistry A European J, 2015, 21, 9753
DOI: 10.1002/chem.201500587

Halogen Bonds between Diiodotetrafluorobenzenes and Halide Anions: Theoretical Analysis

Sławomir J. Grabowski

Crystal Growth & Design, 2023, 23, 489
DOI: 10.1021/acs.cgd.2c01139

Optical signatures of cisplatin assembled with curcuminoids: Theoretical simulations to develop novel anticancer prodrugs

José P. Cerón-Carrasco, Natalia Sánchez and Denis Jacquemin

Dyes and Pigments, 2023, 216, 111312
DOI: 10.1016/j.dyepig.2023.111312

COMPARATIVE INVESTIGATION OF THE EFFECT OF TYPE OF DENSITY FUNCTIONAL IN THE DETERMINATION OF GEOMETRICAL PARAMETERS IN ACuCOMPLEX

JABER JAHANBIN SARDROODI, ALIREZA RASTKAR, NEGAR RAD YOUSEFNIA and JAFAR AZAMAT

J. Theor. Comput. Chem., 2013, 12, 1350066
DOI: 10.1142/S0219633613500661

Investigation of initiator metal efficiency in the ring‐opening polymerization of lactones: an experimental and computational study

Sıla Gümüştaş, Mehmet Balcan and Armağan Kinal

Polymer International, 2022, 71, 912
DOI: 10.1002/pi.6361

Assessing and applying DFT approaches for geometries and UV–Vis absorption spectra of tetragonal iron(II) complexes

Vania Martins Ramos, Bruno Campana Severino, Fernanda Milanez Brugnari, Lívia de Lima Conceição, Amanda Santos Rocha and Ana Paula de Lima Batista

Theor Chem Acc, 2024, 143
DOI: 10.1007/s00214-024-03150-9

Polydopamine-based molecularly imprinted thin films for electro-chemical sensing of nitro-explosives in aqueous solutions

Nadja Leibl, Luminita Duma, Carlo Gonzato and Karsten Haupt

Bioelectrochemistry, 2020, 135, 107541
DOI: 10.1016/j.bioelechem.2020.107541

Challenging Metathesis Catalysts with Nucleophiles and Brønsted Base: Examining the Stability of State-of-the-Art Ruthenium Carbene Catalysts to Attack by Amines

Daniel L. Nascimento, Immanuel Reim, Marco Foscato, Vidar R. Jensen and Deryn E. Fogg

ACS Catal., 2020, 10, 11623
DOI: 10.1021/acscatal.0c02760

The Se–S Bond Formation in the Covalent Inhibition Mechanism of SARS-CoV-2 Main Protease by Ebselen-like Inhibitors: A Computational Study

Angela Parise, Isabella Romeo, Nino Russo and Tiziana Marino

IJMS, 2021, 22, 9792
DOI: 10.3390/ijms22189792

Experimental and Computational Insights into the Thermophysical Properties of Glycerol and Triethanolamine Mixtures

Evis Muzhaqi, Aycan Altun Kavaklı, Osman Nuri Şara and M. Ferdi Fellah

Int J Thermophys, 2026, 47
DOI: 10.1007/s10765-026-03712-y

Computational Assessment of MLCT versus MC Stabilities in First‐to‐Third‐Row d6 Pseudo‐Octahedral Transition Metal Complexes

Aymerick Batlogg and Maria Fumanal

J Comput Chem, 2019, 40, 2377
DOI: 10.1002/jcc.26014

Bracelet-like Complexes of Lithium Fluoride with Aromatic Tetraamides, and Their Potential for LiF-Mediated Self-Assembly: A DFT Study

Rubén D. Parra

Molecules, 2023, 28, 4812
DOI: 10.3390/molecules28124812

CO2 Adsorption on Ti3O6–: A Novel Carbonate Binding Motif

Sreekanta Debnath, Xiaowei Song, Matias R. Fagiani, Marissa L. Weichman, Min Gao, Satoshi Maeda, Tetsuya Taketsugu, Wieland Schöllkopf, Andrey Lyalin, Daniel M. Neumark and Knut R. Asmis

J. Phys. Chem. C, 2019, 123, 8439
DOI: 10.1021/acs.jpcc.8b10724

Transition metal loaded carbon penta-belt SACs for hydrogen and oxygen evolution reactions and identification of systematic DFT method to characterize the main interacting orbital for non-periodic system

Abdulrahman Allangawi, Khurshid Ayub, Mazhar Amjad Gilani, Muhammad Imran and Tariq Mahmood

International Journal of Hydrogen Energy, 2024, 53, 989
DOI: 10.1016/j.ijhydene.2023.11.333

Straightforward Access to Stable, 16-Valence-Electron Phosphine-Stabilized Fe0 Olefin Complexes and Their Reactivity

Benjamin Burcher, Kevin J. Sanders, Ladislav Benda, Guido Pintacuda, Erwann Jeanneau, Andreas A. Danopoulos, Pierre Braunstein, Hélène Olivier-Bourbigou and Pierre-Alain R. Breuil

Organometallics, 2017, 36, 605
DOI: 10.1021/acs.organomet.6b00803

Tuning Heptazine-Based g-C3N4 Structures for Photocatalysis by Enhancing Chemical Stability and Electron–Hole Pair Separation: A Computational Study

Leticia C.S. Faria, Aditya N. Raju, Julio C.V. Chagas, Adelia J.A. Aquino, Reed Nieman, Francisco B.C. Machado, Leonardo T. Ueno, Hans Lischka and Luiz F. A. Ferrão

ACS Omega, 2026, 11, 5170
DOI: 10.1021/acsomega.5c07366

Design and Synthesis of Novel Indole and Carbazole Based Organic Dyes for Dye Sensitized Solar Cells: Theoretical Studies by DFT/TDDFT

Srilaxmi M. Patel, Kuntal Pal, P. Naresh Kumar, Melepurath Deepa and Duddu S. Sharada

ChemistrySelect, 2018, 3, 1623
DOI: 10.1002/slct.201702991

Computational study of structural, vibrational and electronic properties of the highly symmetric molecules M4S6 (M = P, As, Sb, Bi)

E. Semidalas and A. Chrissanthopoulos

Computational and Theoretical Chemistry, 2019, 1149, 41
DOI: 10.1016/j.comptc.2019.01.003

Revelation of enzyme activity of mutant pyrazinamidases from Mycobacterium tuberculosis upon binding with various metals using quantum mechanical approach

Nouman Rasool, Waqar Husssain and Yaser Daanial Khan

Computational Biology and Chemistry, 2019, 83, 107108
DOI: 10.1016/j.compbiolchem.2019.107108

Quantum chemical calculations of 31P NMR chemical shifts of P-donor ligands in platinum(II) complexes

Martin Sojka, Marek Nečas and Jaromir Toušek

J Mol Model, 2019, 25
DOI: 10.1007/s00894-019-4222-1

Analytical Gradients for Density Functional Calculations with Approximate Spin Projection

Toru Saito and Walter Thiel

J. Phys. Chem. A, 2012, 116, 10864
DOI: 10.1021/jp308916s

Utilizing the carbon nano-belt (8-CNB) loaded late second-row transition metal (TM) single-atom catalysts for hydrogen and oxygen evolution during water electrolysis

Abdulrahman Allangawi, Shimna Biju, Remabai Balachandran, Khurshid Ayub, Mazhar Amjad Gilani, Muhammad Imran and Tariq Mahmood

Materials Science in Semiconductor Processing, 2025, 187, 109139
DOI: 10.1016/j.mssp.2024.109139

Reactions of Platinum Carbonyl Chini Clusters with Ag(NHC)Cl Complexes: Formation of Acid–Base Lewis Adducts and Heteroleptic Clusters

Marco Bortoluzzi, Cristiana Cesari, Iacopo Ciabatti, Cristina Femoni, Maria Carmela Iapalucci and Stefano Zacchini

Inorg. Chem., 2017, 56, 6532
DOI: 10.1021/acs.inorgchem.7b00665

Charge modulation strategies for enhancing H2S sensing performance in Li-decorated B12C6N6 hybrid nanocage: A DFT approach

Unnati Jethawa and Ajay Chaudhari

Materials Today Chemistry, 2025, 46, 102771
DOI: 10.1016/j.mtchem.2025.102771

Ligand-protected gold nanoclusters probed by IRMPD spectroscopy and quantum chemistry calculations

N. Nieuwjaer, A. Beydoun, F. Lecomte, B. Manil, D. Scuderi and C. Desfrançois

Journal of Molecular Spectroscopy, 2022, 383, 111562
DOI: 10.1016/j.jms.2021.111562

High-Performance Synthesis of Phosphorus-Doped Graphene Materials and Stabilization of Phosphoric Micro- and Nanodroplets

Alexey S. Galushko, Evgeniy G. Gordeev and Valentine P. Ananikov

Langmuir, 2018, 34, 15739
DOI: 10.1021/acs.langmuir.8b03417

Structural, vibrational, and electronic properties of an uncoordinated pseudoephedrine derivative and its mononuclear and trinuclear copper(II)-coordinated compounds: A combined theoretical and experimental study

Israel Valencia, Yenny Ávila-Torres, Norah Barba-Behrens and Ignacio L. Garzón

Journal of Molecular Structure, 2014, 1076, 387
DOI: 10.1016/j.molstruc.2014.08.020

Accurate Ionization Energies for Mononuclear Copper Complexes Remain a Challenge for Density Functional Theory

Büsra Dereli, Manuel A. Ortuño and Christopher J. Cramer

ChemPhysChem, 2018, 19, 959
DOI: 10.1002/cphc.201701334

One Collision—Two Substituents: Gas‐Phase Preparation of Xylenes under Single‐Collision Conditions

Iakov A. Medvedkov, Anatoliy A. Nikolayev, Chao He, Zhenghai Yang, Alexander M. Mebel and Ralf I. Kaiser

Angewandte Chemie, 2024, 136
DOI: 10.1002/ange.202315147

Benchmarking DFT functionals for photophysics of pyranoflavylium cations

Jhonathan R. Souza, Carles Curutchet, Yuri A. Aoto and Paula Homem-De-Mello

Journal of Molecular Graphics and Modelling, 2023, 122, 108460
DOI: 10.1016/j.jmgm.2023.108460

Cadmium(II) inhibition of human uracil-DNA glycosylase by catalytic water supplantation

Trevor Gokey, Bo Hang and Anton B. Guliaev

Sci Rep, 2016, 6
DOI: 10.1038/srep39137

Benchmarking of DFT methods using experimental free energies and volumes of activation for the cycloaddition of alkynes to cuboidal Mo3S4 clusters

Elena Pedrajas, José A. Pino‐Chamorro, Montserrat Ferrer, M. Jesús Fernández‐Trujillo, Rosa Llusar, Manuel Martínez, Manuel G. Basallote and Andrés G. Algarra

Int J of Quantum Chemistry, 2020, 120
DOI: 10.1002/qua.26353

DFT Simulation of Structural and Optical Properties of 9-Aminoacridine Half-Sandwich Ru(II), Rh(III), and Ir(III) Antitumoral Complexes and Their Interaction with DNA

José Pedro Cerón-Carrasco, José Ruiz, Consuelo Vicente, Concepción de Haro, Delia Bautista, José Zúñiga and Alberto Requena

J. Chem. Theory Comput., 2017, 13, 3898
DOI: 10.1021/acs.jctc.7b00139

Complete Reaction Pathway of Ruthenium-Catalyzed Olefin Metathesis of Ethyl Vinyl Ether: Kinetics and Mechanistic Insight from DFT

Yury Minenkov, Giovanni Occhipinti and Vidar R. Jensen

Organometallics, 2013, 32, 2099
DOI: 10.1021/om301192a

Hydrogen–Hydrogen Bonds in Highly Branched Alkanes and in Alkane Complexes: A DFT, ab initio, QTAIM, and ELF Study

Norberto K. V. Monteiro and Caio L. Firme

J. Phys. Chem. A, 2014, 118, 1730
DOI: 10.1021/jp500131z

Ground-State Gas-Phase Structures of Inorganic Molecules Predicted by Density Functional Theory Methods

Yury Minenkov and Luigi Cavallo

ACS Omega, 2017, 2, 8373
DOI: 10.1021/acsomega.7b01203

Pt, Pd and Au decorated reduced graphene oxide: Sensing properties for phenol gas detection at room temperature

Şeyma Korucu, Ahmet Kose and M. Ferdi Fellah

Synthetic Metals, 2024, 306, 117623
DOI: 10.1016/j.synthmet.2024.117623

Metal-catalyzed rearrangement of allenylsulfides to furan: A theoretical mechanistic approach

Michel Rajzmann, Jianbo Wang and Stephane Humbel

Molecular Catalysis, 2017, 443, 148
DOI: 10.1016/j.mcat.2017.09.031

Intermolecular Hydroamination of Vinylarenes by Iminoanilide Alkaline‐Earth Catalysts: A Computational Scrutiny of Mechanistic Pathways

Sven Tobisch

Chemistry A European J, 2014, 20, 8988
DOI: 10.1002/chem.201402557

Reactivity of Gold(I) Monocarbene Complexes with Protein Targets: A Theoretical Study

Iogann Tolbatov, Cecilia Coletti, Alessandro Marrone and Nazzareno Re

IJMS, 2019, 20, 820
DOI: 10.3390/ijms20040820

DFT analysis of different substitutions on optoelectronic properties of carbazole-based small acceptor materials for Organic Photovoltaics

Shafiq UrRehman, Makhvela Anwer, Shamsa BiBi, Saba Jamil, Muhammad Yasin, Shanza Rauf Khan, Raziya Nadeem, Sarmed Ali and Ran Jia

Materials Science in Semiconductor Processing, 2022, 140, 106381
DOI: 10.1016/j.mssp.2021.106381

Revealing Factors Influencing the Fluorine‐Centered Non‐Covalent Interactions in Some Fluorine‐Substituted Molecular Complexes: Insights from First‐Principles Studies

Arpita Varadwaj, Pradeep R. Varadwaj, Helder M. Marques and Koichi Yamashita

ChemPhysChem, 2018, 19, 1486
DOI: 10.1002/cphc.201800023

Pentacoordinate Ruthenium(II) Catecholthiolate and Mercaptophenolate Catalysts for Olefin Metathesis: Anionic Ligand Exchange and Ease of Initiation

Malte S. Mikus, Sebastian Torker, Chaofan Xu, Bo Li and Amir H. Hoveyda

Organometallics, 2016, 35, 3878
DOI: 10.1021/acs.organomet.6b00773

Synthesis and study of nonlinear optical properties of an enaminone derived from dibenzoylmethane and N,N-diethylaminoaniline

Rita S Elias, Qusay M A Hassan, Bahjat A Saeed, H A Sultan, Poul Erik Hansen and C A Emshary

Phys. Scr., 2024, 99, 105915
DOI: 10.1088/1402-4896/ad720c

Silver(I) coordination polymers assembled from flexible cyclotriphosphazene ligand: structures, topologies and investigation of the counteranion effects

Derya Davarcı, Rüştü Gür, Serap Beşli, Elif Şenkuytu and Yunus Zorlu

Acta Crystallogr B Struct Sci Cryst Eng Mater, 2016, 72, 344
DOI: 10.1107/S2052520616002663

Electron exchange reactions between tungsten hexachloride and nitrogen donors

Marco Bortoluzzi, Francesco Foschi, Fabio Marchetti, Guido Pampaloni and Stefano Zacchini

Polyhedron, 2016, 115, 30
DOI: 10.1016/j.poly.2016.04.031

One-Pot Synthetic Approach to 3-Carboxyl- and 3-Ketopyridines in Aqueous Media

Aleksander R. Bena, Evangelos G. Bakalbassis, Michail M. Sigalas and Ioannis N. Lykakis

J. Org. Chem., 2023, 88, 8055
DOI: 10.1021/acs.joc.3c00067

Reductive Coupling of Carbon Monoxide by an Anionic Calcium Hydride: A Computational Mechanistic Study

Alireza Ariafard, Farshad Shiri, Robert Stranger, Liesa Eickhoff and Jamie Hicks

Organometallics, 2025, 44, 637
DOI: 10.1021/acs.organomet.4c00464

Steric effects in pyrazole palladium(II) compounds: Synthetic, structural, and theoretical studies of a highly distorted octahedral palladium(II) pyrazole compound

Debasish Das, Bal Govind Vats, Shanmugaperumal Kannan, Dilip K. Maity and Michael G.B. Drew

Polyhedron, 2013, 54, 104
DOI: 10.1016/j.poly.2013.01.051

[MnBrL(CO)4] (L = Amidinatogermylene): Reductive Dimerization, Carbonyl Substitution, and Hydrolysis Reactions

Javier A. Cabeza, Pablo García-Álvarez, Roberto Gobetto, Laura González-Álvarez, Carlo Nervi, Enrique Pérez-Carreño and Diego Polo

Organometallics, 2016, 35, 1761
DOI: 10.1021/acs.organomet.6b00168

A comprehensive study of olefin metathesis catalyzed by Ru-based catalysts

Albert Poater and Luigi Cavallo

Beilstein J. Org. Chem., 2015, 11, 1767
DOI: 10.3762/bjoc.11.192

N-Heterocyclic Carbene–Copper-Catalyzed Group-, Site-, and Enantioselective Allylic Substitution with a Readily Accessible Propargyl(pinacolato)boron Reagent: Utility in Stereoselective Synthesis and Mechanistic Attributes

Ying Shi, Byunghyuck Jung, Sebastian Torker and Amir H. Hoveyda

J. Am. Chem. Soc., 2015, 137, 8948
DOI: 10.1021/jacs.5b05805

Half-sandwich ruthenium(II)-arene complexes: synthesis, spectroscopic studies, biological properties, and molecular modeling

Stefan Nikolić, Sanja Grgurić-Šipka, Ivana S. Djordjević, Rahma Dahmani, Dragana Dekanski, Sašenka Vidičević, Jelena Tošić, Dragana Mitić and Sonja Grubišić

Journal of Coordination Chemistry, 2019, 72, 148
DOI: 10.1080/00958972.2018.1553298

Modelling the Anti-Methicillin-Resistant Staphylococcus Aureus (MRSA) Activity of Cannabinoids: A QSAR and Docking Study

Eliceo Cortes, José Mora and Edgar Márquez

Crystals, 2020, 10, 692
DOI: 10.3390/cryst10080692

Preparation of Deuterium-Labeled Armodafinil by Hydrogen–Deuterium Exchange and Its Application in Quantitative Analysis by LC-MS

Paulina Grocholska, Robert Wieczorek and Remigiusz Bąchor

Metabolites, 2022, 12, 578
DOI: 10.3390/metabo12070578

On the Catalytic Activity of [RuH2(PPh3)3(CO)] (PPh3=triphenylphosphine) in Ruthenium‐Catalysed Generation of Hydrogen from Alcohols: a Combined Experimental and DFT study

Patrizia Lorusso, Shahbaz Ahmad, Karin Brill (née Schmid), David J. Cole‐Hamilton, Nicolas Sieffert and Michael Bühl

ChemCatChem, 2020, 12, 2995
DOI: 10.1002/cctc.202000159

Describing transition metal homogeneous catalysis using the random phase approximation

Julianna Chedid, Nashali M. Ferrara and Henk Eshuis

Theor Chem Acc, 2018, 137
DOI: 10.1007/s00214-018-2369-y

Tetrasubstituted Selenophenes from the Stepwise Assembly of Molecular Fragments on a Diiron Frame and Final Cleavage of a Bridging Alkylidene

Giacomo Provinciali, Marco Bortoluzzi, Tiziana Funaioli, Stefano Zacchini, Beatrice Campanella, Guido Pampaloni and Fabio Marchetti

Inorg. Chem., 2020, 59, 17497
DOI: 10.1021/acs.inorgchem.0c02748

Elucidating Two Distinct Pathways for Electrocatalytic Hydrogen Production Using CoII Pincer Complexes

Josh Brown, Jeffrey Ovens and Darrin Richeson

ChemSusChem, 2022, 15
DOI: 10.1002/cssc.202102542

The structure of dichlorotris(triphenylphosphine)ruthenium(II): a DFT study of interaction energies and substitution mechanism

José Antônio de Sousa, Mayrla Letícia Alves de Oliveira, Francisco das Chagas Alves Lima, José Luiz Silva Sá, Benedito dos Santos Lima Neto, Luciano Tavares Costa and José Walkimar de Mesquita Carneiro

Molecular Simulation, 2021, 47, 628
DOI: 10.1080/08927022.2021.1895434

Electrophilicity of Hoveyda‐Grubbs Olefin Metathesis Catalysts as the Driving Force that Controls Initiation Rates

Juan Pablo Martínez and Bartosz Trzaskowski

ChemPhysChem, 2022, 23
DOI: 10.1002/cphc.202200580

Combined Machine Learning, Computational, and Experimental Analysis of the Iridium(III) Complexes with Red to Near-Infrared Emission

Anas Karuth, Gerardo M. Casanola-Martin, Levi Lystrom, Wenfang Sun, Dmitri Kilin, Svetlana Kilina and Bakhtiyor Rasulev

J. Phys. Chem. Lett., 2024, 15, 471
DOI: 10.1021/acs.jpclett.3c02533

Theoretical studies on the catalytic hydrogenation of carbon dioxide by 3d transition metals single-atom catalyst supported on covalent triazine frameworks

Jikai Sun, Huixuan Zhao, Xu Fang, Shengliang Zhai, Dong Zhai, Lei Sun and Weiqiao Deng

Molecular Catalysis, 2021, 508, 111581
DOI: 10.1016/j.mcat.2021.111581

DFT Study of Imine‐Exchange Reactions in Iron(II)‐Coordinated Pincers

Annemieke van Dam, Robin van Schendel, Satesh Gangarapu, Han Zuilhof and Maarten M. J. Smulders

Chemistry A European J, 2023, 29
DOI: 10.1002/chem.202301795

The Calculated Infrared Spectra of Functionalized Hexamethylenetetramine (HMT) Molecules

Partha P. Bera, Scott A. Sandford, Timothy J. Lee and Michel Nuevo

ApJ, 2019, 884, 64
DOI: 10.3847/1538-4357/ab3c4f

Exploring the potential of hydrophobic deep eutectic solvents for bioethanol separation using DFT and COSMO-RS model

Palwasha Khan, Muhammad Yasin, Hamad AlMohamadi, Xiangping Zhang, Asim Laeeq Khan, R. Nawaz and Mazhar Amjad Gilani

Journal of Molecular Liquids, 2024, 393, 123665
DOI: 10.1016/j.molliq.2023.123665

Synthesis, spectroscopy, density functional theory study and biological activity of [Cu(phen)(L-arg)Cl]Cl·2.5H2O

Jessica A. O. Rodrigues, Deusilene M. Barros, Antonio D. S. G. Lima, Natan A. B. de Sousa, Thallysson J. D. de Sousa, Raisa M. C. S. Diniz, Aramys S. Reis, Mateus R. Lage, Clenilton C. dos Santos, Eliana B. Souto, Francisco F. de Sousa and Alan S. de Menezes

Sci Rep, 2026, 16
DOI: 10.1038/s41598-025-24577-5

Deciphering the Origin of Regioselectivity in Ru(II)-Catalyzed C–H Annulation of N-Chlorobenzamides with 1,3-Diynes

Janavi Rajput, Arijit Ghosh, Amit B. Pawar and Bhaskar Mondal

J. Org. Chem., 2024, 89, 6838
DOI: 10.1021/acs.joc.4c00209

Switching the nature of catalytic centers in Pd/NHC systems by solvent effect driven non‐classical R‐NHC Coupling

Evgeniy G. Gordeev and Valentine P. Ananikov

J Comput Chem, 2019, 40, 191
DOI: 10.1002/jcc.25572

Analytical First-Order Molecular Properties and Forces within the Adiabatic Connection Random Phase Approximation

Asbjörn M. Burow, Jefferson E. Bates, Filipp Furche and Henk Eshuis

J. Chem. Theory Comput., 2014, 10, 180
DOI: 10.1021/ct4008553

Thermal Growth of Au–Fe Heterometallic Carbonyl Clusters Containing N-Heterocyclic Carbene and Phosphine Ligands

Beatrice Berti, Marco Bortoluzzi, Cristiana Cesari, Cristina Femoni, Maria Carmela Iapalucci, Rita Mazzoni, Federico Vacca and Stefano Zacchini

Inorg. Chem., 2020, 59, 2228
DOI: 10.1021/acs.inorgchem.9b02912

In silico studies reveal the mechanisms behind the antioxidant and anti-inflammatory activities of hydroxytyrosol

Charis Semidalas, Emmanouil Semidalas, Minos T. Matsoukas, Christos Nixarlidis and Panagiotis Zoumpoulakis

Med Chem Res, 2016, 25, 2498
DOI: 10.1007/s00044-016-1689-5

Mechanistic insights on how hydroquinone disarms OH and OOH radicals

Ðura Nakarada and Milena Petković

Int J of Quantum Chemistry, 2018, 118
DOI: 10.1002/qua.25496

Computational Study of the Coordination of Methane to First Row Transition Metal Dication Complexes

Gavin W. Roffe and Hazel Cox

J. Phys. Chem. A, 2013, 117, 3017
DOI: 10.1021/jp309739s

Olefin Insertion Reactivity of a (Phosphine-arenesulfonate)Palladium(II) Fluoride Complex

Rebecca E. Black, Stefan M. Kilyanek, Erik D. Reinhart and Richard F. Jordan

Organometallics, 2019, 38, 4250
DOI: 10.1021/acs.organomet.9b00545

Antimony–Oxo Porphyrins as Photocatalysts for Redox-Neutral C–H to C–C Bond Conversion

Luca Capaldo, Martin Ertl, Maurizio Fagnoni, Günther Knör and Davide Ravelli

ACS Catal., 2020, 10, 9057
DOI: 10.1021/acscatal.0c02250

Mechanism of Action of Antitumor Au(I) N-Heterocyclic Carbene Complexes: A Computational Insight on the Targeting of TrxR Selenocysteine

Iogann Tolbatov, Paolo Umari and Alessandro Marrone

IJMS, 2024, 25, 2625
DOI: 10.3390/ijms25052625

Structure of Aqueous KNO3 Solutions by Wide-Angle X-ray Scattering and Density Functional Theory

Hongyan Liu, Yongquan Zhou, Dong An, Guangguo Wang, Fayan Zhu and Toshio Yamaguchi

J. Phys. Chem. B, 2022, 126, 5866
DOI: 10.1021/acs.jpcb.2c02247

Macrocyclic NHC Ligands in Hoveyda-Type Ru Alkene Metathesis Catalysts: Only Sterics?

Artur Brotons-Rufes, Sergio Posada-Pérez, Steven T. Diver and Albert Poater

Inorg. Chem., 2025, 64, 19485
DOI: 10.1021/acs.inorgchem.5c03590

Controllable ROMP Tacticity by Harnessing the Fluxionality of Stereogenic‐at‐Ruthenium Complexes

Malte S. Mikus, Sebastian Torker and Amir H. Hoveyda

Angewandte Chemie, 2016, 128, 5081
DOI: 10.1002/ange.201601004

Apigenin oxidovanadium(IV) cation interactions. Synthesis, spectral, bovine serum albumin binding, antioxidant and anticancer studies

Juan J. Martínez Medina, Luciana G. Naso, Ana L. Pérez, Alberto Rizzi, Nora B. Okulik, Evelina G. Ferrer and Patricia A.M. Williams

Journal of Photochemistry and Photobiology A: Chemistry, 2017, 344, 84
DOI: 10.1016/j.jphotochem.2017.05.007

Calix[n]arene-based drug carriers: A DFT study of their electronic interactions with a chemotherapeutic agent used against leukemia

Rodrigo Galindo-Murillo, Alberto Olmedo-Romero, Eduardo Cruz-Flores, P.M. Petrar, Sandor Kunsagi-Mate and Joaquín Barroso-Flores

Computational and Theoretical Chemistry, 2014, 1035, 84
DOI: 10.1016/j.comptc.2014.03.001

Preparation and crystal structure of the boranehydrazine complex [RuCl(κ1-NH2NH2BPh3){P(OEt)3}4]BPh4

Gabriele Albertin, Stefano Antoniutti, Marco Bortoluzzi and Jesús Castro

Polyhedron, 2019, 169, 78
DOI: 10.1016/j.poly.2019.04.044

Gas Phase Silver Thermochemistry from First Principles

Irina Minenkova, Valery V. Sliznev, Luigi Cavallo and Yury Minenkov

Inorg. Chem., 2019, 58, 7873
DOI: 10.1021/acs.inorgchem.9b00556

Metathesis of norbornene-derivatives bearing trimethylsilyl groups using Ru-alkylidene catalysts: An experimental and computational study

Daniel Zárate-Saldaña, Bruno Landeros-Rivera, Jorge A. Cruz-Morales and Selena Gutiérrez

Journal of Organometallic Chemistry, 2020, 913, 121206
DOI: 10.1016/j.jorganchem.2020.121206

The damage of the Watson–Crick base pairs by nickel nanoparticles: A first-principles molecular dynamics study

Daniel Martínez-Zapata and Ruben Santamaria

Computational Biology and Chemistry, 2020, 87, 107262
DOI: 10.1016/j.compbiolchem.2020.107262

Regarding a Persisting Puzzle in Olefin Metathesis with Ru Complexes: Why are Transformations of Alkenes with a Small Substituent Z-Selective?

Sebastian Torker, Ming Joo Koh, R. Kashif M. Khan and Amir H. Hoveyda

Organometallics, 2016, 35, 543
DOI: 10.1021/acs.organomet.5b00970

On the acid-base properties of pyrazine-2-thiocarboxamide and its complexes with Fe(II), Cu(II), Zn(II) and Ni(II) in polar solvents

Przemysław Sumczyński, Robert Wieczorek and Mariusz Makowski

Journal of Molecular Liquids, 2020, 311, 113349
DOI: 10.1016/j.molliq.2020.113349

Revisiting C–C and C–H Bond Activation in Rhodium Pincer Complexes: Thermodynamics and Kinetics Involving a Common Agostic Intermediate

Irena Efremenko and Michael Montag

Organometallics, 2022, 41, 2379
DOI: 10.1021/acs.organomet.2c00176

Predictive Catalysis in Olefin Metathesis with Ru‐based Catalysts with Annulated C60 Fullerenes in the N‐heterocyclic Carbenes

Juan Pablo Martínez, Miquel Solà and Albert Poater

Chemistry A European J, 2021, 27, 18074
DOI: 10.1002/chem.202100840

Titanium(IV) Alkoxide‐Carbamate Complexes: Synthesis and Catalytic Potential in H2O2‐Oxidation of Organic Sulfides

Giulio Bresciani, Marco Bortoluzzi, Fabio Marchetti and Guido Pampaloni

Eur J Inorg Chem, 2022, 2022
DOI: 10.1002/ejic.202200402