Aquation and dimerization of osmium(ii) anticancer complexes: a density functional theory study

Hanlu Wang, Nathan J. De Yonker, Hui Gao, Caiping Tan, Xiting Zhang, Liangnian Ji, Cunyuan Zhao and Zong-Wan Mao

RSC Adv., 2012, 2, 436
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Guanine binding to dirhodium tetracarboxylate anticancer complexes: quantum chemical calculations unravel an elusive mechanism

Dirk V. Deubel and Helen T. Chifotides

Chem. Commun., 2007, 3438
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Theoretical estimation of kinetic parameters for nucleophilic substitution reactions in solution: an application of a solution translational entropy model

Ling-Li Han, Shi-Jun Li and De-Cai Fang

Phys. Chem. Chem. Phys., 2016, 18, 6182
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Theoretical analysis of glyoxal condensation with ammonia in aqueous solution

Vera P. Tuguldurova, Alexander V. Fateev, Oleg Kh. Poleshchuk and Olga V. Vodyankina

Phys. Chem. Chem. Phys., 2019, 21, 9326
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Influence of the substituent on the phosphine ligand in novel rhenium(i) aldehydes. Synthesis, computational studies and first insights into the antiproliferative activity

Michelle Muñoz-Osses, Daniel Siegmund, Alejandra Gómez, Fernando Godoy, Angélica Fierro, Leonel Llanos, Daniel Aravena and Nils Metzler-Nolte

Dalton Trans., 2018, 47, 13861
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Predicting the interactions of organometallic ruthenium ethylenediamine complexes with mononucleotides: insights from density functional theory

Hanlu Wang, Nathan J. De Yonker, Hui Gao, David Lee Phillips, Cunyuan Zhao, Liangnian Ji and Zong-Wan Mao

RSC Adv., 2012, 2, 7849
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A DFT kinetic study on 1,3-dipolar cycloaddition reactions in solution

Shi-Jun Li and De-Cai Fang

Phys. Chem. Chem. Phys., 2016, 18, 30815
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Water-soluble oxoglaucine-Y(iii), Dy(iii) complexes: in vitro and in vivo anticancer activities by triggering DNA damage, leading to S phase arrest and apoptosis

Jian-Hua Wei, Zhen-Feng Chen, Jiao-Lan Qin, Yan-Cheng Liu, Zhu-Quan Li, Taj-Malook Khan, Meng Wang, Yan-Hua Jiang, Wen-Ying Shen and Hong Liang

Dalton Trans., 2015, 44, 11408
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Electronic effects on reactivity and anticancer activity by half-sandwich N,N-chelated iridium(iii) complexes

Lihua Guo, Hairong Zhang, Meng Tian, Zhenzhen Tian, Yanjian Xu, Yuliang Yang, Hongwei Peng, Peng Liu and Zhe Liu

New J. Chem., 2018, 42, 16183
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Computation of rate coefficients in solutions based on transition state theory combined with a heuristically corrected polarizable continuum model: intermolecular Diels–Alder reactions as case studies

Yu-ichiro Izato, Mitsuo Koshi and Atsumi Miyake

Phys. Chem. Chem. Phys., 2024, 26, 22122
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A simple heuristic approach to estimate the thermochemistry of condensed-phase molecules based on the polarizable continuum model

Yu-ichiro Izato, Akira Matsugi, Mitsuo Koshi and Atsumi Miyake

Phys. Chem. Chem. Phys., 2019, 21, 18920
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A detailed quantum chemical investigation on the hydrolysis mechanism of osmium(iii) anticancer drug, (ImH)[trans-OsCl4(DMSO)(Im)] (Os-NAMI-A; Im = imidazole)

Amit Kumar Pradhan, Abhijit Shyam and Paritosh Mondal

New J. Chem., 2021, 45, 5682
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Half-sandwich iridium N-heterocyclic carbene anticancer complexes

Chuanlan Wang, Jinfeng Liu, Zhenzhen Tian, Meng Tian, Laijin Tian, Wenqian Zhao and Zhe Liu

Dalton Trans., 2017, 46, 6870
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Multifaceted half-sandwich arene–ruthenium complexes: interactions with biomolecules, photoactivation, and multinuclearity approach

Sanjay Kumar Singh and Daya Shankar Pandey

RSC Adv., 2014, 4, 1819
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Potent Half-Sandwich Iridium(III) and Ruthenium(II) Anticancer Complexes Containing a P^O-Chelated Ligand

Qing Du, Lihua Guo, Meng Tian, Xingxing Ge, Yuliang Yang, Xiyan Jian, Zhishan Xu, Zhenzhen Tian and Zhe Liu

Organometallics, 2018, 37, 2880
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Electrochemical Potential-Dependent Stability and Activity of MoS3 during the Hydrogen Evolution Reaction

Nawras Abidi, Amit Sahu, Pascal Raybaud and Stephan N. Steinmann

ACS Catal., 2023, 13, 15290
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Revisiting the Active Sites at the MoS2/H2O Interface via Grand-Canonical DFT: The Role of Water Dissociation

Nawras Abidi, Audrey Bonduelle-Skrzypczak and Stephan N. Steinmann

ACS Appl. Mater. Interfaces, 2020, 12, 31401
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Quantum Chemical Studies on Detail Mechanism of Nitrosylation of NAMI-A-HSA Adduct

Dharitri Das and Paritosh Mondal

J. Phys. Chem. B, 2015, 119, 10456
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Comparison of hydration reactions for “piano-stool” RAPTA-B and [Ru(η6− arene)(en)Cl]+ complexes: Density functional theory computational study

Zdeněk Chval, Zdeněk Futera and Jaroslav V. Burda

The Journal of Chemical Physics, 2011, 134
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Mapping the Kinetic and Thermodynamic Landscape of Formaldehyde Oligomerization under Neutral Conditions

Jeremy Kua, Joseph E. Avila, Christopher G. Lee and William D. Smith

J. Phys. Chem. A, 2013, 117, 12658
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The Hydrolysis Mechanism of the Anticancer Ruthenium Drugs NAMI-A and ICR Investigated by DFT−PCM Calculations

Attilio V. Vargiu, Arturo Robertazzi, Alessandra Magistrato, Paolo Ruggerone and Paolo Carloni

J. Phys. Chem. B, 2008, 112, 4401
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Quantum-Chemical Study of 1,2-Bis(dimethylethyleneguanidino)benzenes

Davor Margetić, Tsutomu Ishikawa, Waka Nakanishi and Takuya Kumamoto

HETEROCYCLES, 2007, 71, 2639
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Binding of Organometallic Ruthenium(II) Anticancer Compounds to Nucleobases: A Computational Study

Christian Gossens, Ivano Tavernelli and Ursula Rothlisberger

J. Phys. Chem. A, 2009, 113, 11888
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Role of Acid in the Co-oligomerization of Formaldehyde and Pyrrole

Jeremy Kua, Alyssa S. Miller, Camryn E. Wallace and Helen Loli

ACS Omega, 2019, 4, 22251
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HCN, Formamidic Acid, and Formamide in Aqueous Solution: A Free-Energy Map

Jeremy Kua and Kyra L. Thrush

J. Phys. Chem. B, 2016, 120, 8175
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Quantum chemical modeling of superbase-catalyzed reactions of acetophenone and methyl mesityl ketone with acetylene

V. B. Kobychev, V. B. Orel, D. V. Zankov, N. M. Vitkovskaya and B. A. Trofimov

Russ Chem Bull, 2017, 66, 2227
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Organometallic Anticancer Compounds

Gilles Gasser, Ingo Ott and Nils Metzler-Nolte

J. Med. Chem., 2011, 54, 3
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Interactions of the “piano‐stool” [ruthenium(II)(η6‐arene)(quinolone)Cl]+complexes with water; DFT computational study

Tereza Zábojníková, Radim Cajzl, Jakob Kljun, Zdeněk Chval, Iztok Turel and Jaroslav V. Burda

J Comput Chem, 2016, 37, 1766
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Synthesis, and characterization of ruthenium(II) polypyridyl complexes containing α-amino acids and its DNA binding behavior

Prashant Kumar, Ashish Kumar Singh, Jitendra Kumar Saxena and Daya Shankar Pandey

Journal of Organometallic Chemistry, 2009, 694, 3570
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trans-[Ru(NO)Cl(cyclam)](PF6)2and [Ru(NO)(Hedta)] Incorporated in PLGA Nanoparticles for the Delivery of Nitric Oxide to B16–F10 Cells: Cytotoxicity and Phototoxicity

Anderson J. Gomes, Enilza M. Espreafico and Elia Tfouni

Mol. Pharmaceutics, 2013, 10, 3544
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Electrocatalytic Reduction Mechanisms of CO2 on MoS2 Edges Using Grand-Canonical DFT: From CO2 Adsorption to HCOOH or CO

Muhammad Akif Ramzan, Rémi Favre, Stephan N. Steinmann, Tangui Le Bahers and Pascal Raybaud

J. Phys. Chem. C, 2024, 128, 10025
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Effects of bidentate coordination on the molecular properties rapta-C based complex using theoretical approach

Adebayo A. Adeniyi and Peter A. Ajibade

J Mol Model, 2013, 19, 1325
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Computational studies of the electronic, conductivities, and spectroscopic properties of hydrolysed Ru(II) anticancer complexes

Adebayo A. Adeniyi and Peter A. Ajibade

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2013, 115, 426
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Two classes of heterocycles—6,8‐dioxabicyclo[3.2.1]octanes and cyclopentenols from the same reagents: A quantum‐chemical comparison of mechanism

Nadezhda M. Vitkovskaya, Vladimir B. Orel, Vladimir B. Kobychev, Elena Yu. Schmidt and Boris A. Trofimov

Int J of Quantum Chemistry, 2018, 118
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16-Electron Half-Sandwich Rhodium(III), Iridium(III), and Ruthenium(II) Complexes as Lysosome-Targeted Anticancer Agents

Jie Gao, Lihua Guo, Yuting Wu, Yihan Cheng, Xueyan Hu, Jinfeng Liu and Zhe Liu

Organometallics, 2021, 40, 3999
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Organometallic Half-Sandwich Iridium Anticancer Complexes

Zhe Liu, Abraha Habtemariam, Ana M. Pizarro, Sally A. Fletcher, Anna Kisova, Oldrich Vrana, Luca Salassa, Pieter C. A. Bruijnincx, Guy J. Clarkson, Viktor Brabec and Peter J. Sadler

J. Med. Chem., 2011, 54, 3011
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Exploring the Core Formose Cycle: Catalysis and Competition

Jeremy Kua and L. Philip Tripoli

Life, 2024, 14, 933
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Interactions of the “piano‐stool” [ruthenium(II) (η6‐arene)(en)CL]+complexes with water and nucleobases; ab initio and DFT study

Zdeněk Futera, Julia Klenko, Judit E. Šponer, Jiří Šponer and Jaroslav V. Burda

J Comput Chem, 2009, 30, 1758
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BODIPY-based Ir(III) rectangles containing bis-benzimidazole ligands with highly selective toxicity obtained through self-assembly

Gajendra Gupta, Abhishek Das, Seon Woong Lee, Ji Yeon Ryu, Junseong Lee, Narayana Nagesh, Nripendranath Mandal and Chang Yeon Lee

Journal of Organometallic Chemistry, 2018, 868, 86
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Metal-Based Paullones as Putative CDK Inhibitors for Antitumor Chemotherapy

Wolfgang F. Schmid, Roland O. John, Gerhard Mühlgassner, Petra Heffeter, Michael A. Jakupec, Mathea Sophia Galanski, Walter Berger, Vladimir B. Arion and Bernhard K. Keppler

J. Med. Chem., 2007, 50, 6343
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Exploring Free Energy Profiles of Uracil and Cytosine Reactions with Formaldehyde

Jeremy Kua

J. Phys. Chem. A, 2019, 123, 3840
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Supramolecular and structural modification on conformational by mixed ligand

A.Z. El-Sonbati, M.A. Diab, A.A. El-Bindary and M.K. Abd El-Kader

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2012, 99, 211
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Imidazole and Benzimidazole Modified Half-Sandwich IridiumIIIN-Heterocyclic Carbene Complexes: Synthesis, Anticancer Application, and Organelle Targeting

Xicheng Liu, Yali Han, Xingxing Ge and Zhe Liu

Front. Chem., 2020, 8
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Thermodynamics and Kinetics of Imidazole Formation from Glyoxal, Methylamine, and Formaldehyde: A Computational Study

Jeremy Kua, Hadley E. Krizner and David O. De Haan

J. Phys. Chem. A, 2011, 115, 1667
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Nucleophilic Addition of Ketones To Acetylenes and Allenes: A Quantum-Chemical Insight

Nadezhda M. Vitkovskaya, Vladimir B. Kobychev, Alexander S. Bobkov, Vladimir B. Orel, Elena Yu. Schmidt and Boris A. Trofimov

J. Org. Chem., 2017, 82, 12467
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Contrasting Reactivity and Cancer Cell Cytotoxicity of Isoelectronic Organometallic Iridium(III) Complexes

Zhe Liu, Luca Salassa, Abraha Habtemariam, Ana M. Pizarro, Guy J. Clarkson and Peter J. Sadler

Inorg. Chem., 2011, 50, 5777
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DNA Binding and Topoisomerase II Inhibitory Activity of Water-Soluble Ruthenium(II) and Rhodium(III) Complexes

Sanjay Kumar Singh, Shweta Joshi, Alok Ranjan Singh, Jitendra Kumar Saxena and Daya Shankar Pandey

Inorg. Chem., 2007, 46, 10869
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Glycolaldehyde Monomer and Oligomer Equilibria in Aqueous Solution: Comparing Computational Chemistry and NMR Data

Jeremy Kua, Melissa M. Galloway, Katherine D. Millage, Joseph E. Avila and David O. De Haan

J. Phys. Chem. A, 2013, 117, 2997
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Reaction mechanism of Ru(II) piano‐stool complexes: Umbrella sampling QM/MM MD study

Zdeněk Futera and Jaroslav V. Burda

J Comput Chem, 2014, 35, 1446
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Thermodynamics of Potential CHO Metabolites in a Reducing Environment

Jeremy Kua, Alexandra L. Hernandez and Danielle N. Velasquez

Life, 2021, 11, 1025
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Biological activity of ruthenium nitrosyl complexes

Elia Tfouni, Daniela Ramos Truzzi, Aline Tavares, Anderson Jesus Gomes, Leonardo Elias Figueiredo and Douglas Wagner Franco

Nitric Oxide, 2012, 26, 38
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Binding of piano‐stool Ru(II) complexes to DNA; QM/MM study

Zdeněk Futera, James A. Platts and Jaroslav V. Burda

J Comput Chem, 2012, 33, 2092
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Quantum Chemical Investigation on Hydrolysis of Orally Active Organometallic Ruthenium(II) and Osmium(II) Anticancer Drugs and Their Interaction with Histidine

Amit Kumar Pradhan, Abhijit Shyam, Abhijit Dutta and Paritosh Mondal

J. Phys. Chem. B, 2022, 126, 9516
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Reactions of Glycolonitrile with Ammonia and Water: A Free Energy Map

Kyra L. Thrush and Jeremy Kua

J. Phys. Chem. A, 2018, 122, 6769
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Identification of (η6-arene)ruthenium(II) protein binding sites in E. coli cells by combined multidimensional liquid chromatography and ESI tandem mass spectrometry: specific binding of [(η6-p-cymene)RuCl2(DMSO)] to stress-regulated proteins and to helicases

Joanna Will, Andreas Kyas, William S. Sheldrick and Dirk Wolters

J Biol Inorg Chem, 2007, 12, 883
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Organometallic Iridium(III) Cyclopentadienyl Anticancer Complexes Containing C,N-Chelating Ligands

Zhe Liu, Abraha Habtemariam, Ana M. Pizarro, Guy J. Clarkson and Peter J. Sadler

Organometallics, 2011, 30, 4702
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Computational properties of η6-toluene and η6-trifluorotoluene half-sandwich Ru(II) anticancer complexes

Adebayo A. Adeniyi and Peter A. Ajibade

Journal of Biomolecular Structure and Dynamics, 2014, 32, 1351
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Activation of the Ir–N(pyridine) Bond in Half-Sandwich Tethered Iridium(III) Complexes

Ana C. Carrasco, Vanessa Rodríguez-Fanjul and Ana M. Pizarro

Inorg. Chem., 2020, 59, 16454
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How Stable Are 2H-MoS2 Edges under Hydrogen Evolution Reaction Conditions?

Nawras Abidi, Audrey Bonduelle-Skrzypczak and Stephan N. Steinmann

J. Phys. Chem. C, 2021, 125, 17058
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Synthesis, Structure, DNA/Protein Binding, and Anticancer Activity of Some Half-Sandwich Cyclometalated Rh(III) and Ir(III) Complexes

Sujay Mukhopadhyay, Rakesh Kumar Gupta, Rajendra Prasad Paitandi, Nishant Kumar Rana, Gunjan Sharma, Biplob Koch, Love Karan Rana, Maninder Singh Hundal and Daya Shankar Pandey

Organometallics, 2015, 34, 4491
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Impact of Ligand and Silane on the Regioselectivity in Catalytic Aldehyde–Alkyne Reductive Couplings: A Theoretical Study

Tao Liu and Siwei Bi

Organometallics, 2016, 35, 1114
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Exploration of selected electronic characteristics of half-sandwich organoruthenium(II) β-diketonate complexes

Zuzana Sochorová Vokáčová, Iztok Turel and Jaroslav V. Burda

J Mol Model, 2018, 24
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Early Steps of Glycolonitrile Oligomerization: A Free-Energy Map

Jeremy Kua and Teena L. Paradela

J. Phys. Chem. A, 2020, 124, 10019
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Density Functional Theory Studies of Interactions of Ruthenium–Arene Complexes with Base Pair Steps

Shaun T. Mutter and James A. Platts

J. Phys. Chem. A, 2011, 115, 11293
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Sugars to Acids via Thioesters: A Computational Study

Jeremy Kua and Jonathan D. Karin

Life, 2025, 15, 1189
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A comparative DFT study on aquation and nucleobase binding of ruthenium (II) and osmium (II) arene complexes

Hanlu Wang, Xingye Zeng, Rujin Zhou and Cunyuan Zhao

J Mol Model, 2013, 19, 4849
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Opening the lid on piano-stool complexes: An account of ruthenium(II)–arene complexes with medicinal applications

Alexey A. Nazarov, Christian G. Hartinger and Paul J. Dyson

Journal of Organometallic Chemistry, 2014, 751, 251
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Exploration of various electronic properties along the reaction coordinate for hydration of Pt(II) and Ru(II) complexes; the CCSD, MPx, and DFT computational study

Jaroslav V. Burda, Zdeněk Futera and Zdeněk Chval

J Mol Model, 2013, 19, 5245
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A Case Study of the Mechanism of Alcohol-Mediated Morita Baylis–Hillman Reactions. The Importance of Experimental Observations

R. Erik Plata and Daniel A. Singleton

J. Am. Chem. Soc., 2015, 137, 3811
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Porphinogen Formation from the Co-Oligomerization of Formaldehyde and Pyrrole: Free Energy Pathways

Jeremy Kua and Helen Loli

J. Phys. Chem. A, 2017, 121, 8154
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Calculation of Reaction Free Energies in Solution: A Comparison of Current Approaches

Maria Besora, Pietro Vidossich, Agustí Lledós, Gregori Ujaque and Feliu Maseras

J. Phys. Chem. A, 2018, 122, 1392
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Preliminary Free Energy Map of Prebiotic Compounds Formed from CO2, H2 and H2S

Jeremy Kua and Nicole A. Miller

Life, 2022, 12, 1763
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Sulfur Analogs of the Core Formose Cycle: A Free Energy Map

Jeremy Kua, Maria T. Peña, Samantha N. Cotter and John Leca

Life, 2024, 15, 1
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Mechanistic Aspects of Nucleophilic Substitution at Half-Sandwich Metal Complexes

Shrabani Dinda, K. L. Sebastian and Ashoka G. Samuelson

Organometallics, 2010, 29, 6209
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Mechanism of aquation and nucleobase binding of ruthenium (II) and osmium (II) arene complexes: A systematic comparison DFT study

Hanlu Wang, Nathan J. DeYonker, Hui Gao, Liangnian Ji, Cunyuan Zhao and Zong-Wan Mao

Journal of Organometallic Chemistry, 2012, 704, 17
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Mechanism and Control of Rare Tautomer Trapping at a Metal−Metal Bond: Adenine Binding to Dirhodium Antitumor Agents1

Dirk V. Deubel

J. Am. Chem. Soc., 2008, 130, 665
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Preliminary Oligomerization in a Glycolic Acid–Glycine Mixture: A Free Energy Map

Jeremy Kua and Lauren M. Sweet

J. Phys. Chem. A, 2016, 120, 7577
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Using general computational chemistry strategy to unravel the reactivity of emerging pollutants: An example of sulfonamide chlorination

Wenjie Fu, Guang-Jie Xia, Yixiang Zhang, Jiahui Hu, Yang-Gang Wang, Jun Li, Xiaoyan Li and Bing Li

Water Research, 2021, 202, 117391
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Benzothiazole bipyridine complexes of ruthenium(II) with cytotoxic activity

Caitriona B. Spillane, Nicholas C. Fletcher, Sandra M. Rountree, Hendrik van den Berg, Severine Chanduloy, Joy L. Morgan and F. Richard Keene

J Biol Inorg Chem, 2007, 12, 797
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Potent Half-Sandwich Iridium(III) Anticancer Complexes Containing C∧N-Chelated and Pyridine Ligands

Zhe Liu, Isolda Romero-Canelón, Abraha Habtemariam, Guy J. Clarkson and Peter J. Sadler

Organometallics, 2014, 33, 5324
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Reactivity of M(en)Cl2 (M=PdII/PtII, en=1,2-diaminoethane) with N,N′-bis(salicylidene)-p-phenylenediamine: Binding with hexafluorobenzene

Niraj Kumari, Rishikesh Prajapati and Lallan Mishra

Polyhedron, 2008, 27, 241
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Free Energy Map for the Co-Oligomerization of Formaldehyde and Ammonia

Jeremy Kua, Alyssa A. Rodriguez, Lily A. Marucci, Melissa M. Galloway and David O. De Haan

J. Phys. Chem. A, 2015, 119, 2122
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Combined Theoretical and Computational Study of Interstrand DNA Guanine–Guanine Cross-Linking by trans-[Pt(pyridine)2] Derived from the Photoactivated Prodrug trans,trans,trans-[Pt(N3)2(OH)2(pyridine)2]

Hui-Chung Tai, Ralf Brodbeck, Jana Kasparkova, Nicola J. Farrer, Viktor Brabec, Peter J. Sadler and Robert J. Deeth

Inorg. Chem., 2012, 51, 6830
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