Mechanism and optimization of ruthenium-catalyzed oxalamide synthesis using DFT

Roger Monreal-Corona, Nicolas Joly, Sylvain Gaillard, Jean-Luc Renaud, Marc Valero, Enric Mayolas, Anna Pla-Quintana and Albert Poater

Dalton Trans., 2025, 54, 1655
DOI: 10.1039/D4DT03182B

Tuning the steric hindrance of alkylamines: a predictive model of steric editing of planar amines

Michele Tomasini, Maria Voccia, Lucia Caporaso, Michal Szostak and Albert Poater

Chem. Sci., 2024, 15, 13405
DOI: 10.1039/D4SC03873H

Computational tools for the prediction of site- and regioselectivity of organic reactions

Lukas M. Sigmund, Michele Assante, Magnus J. Johansson, Per-Ola Norrby, Kjell Jorner and Mikhail Kabeshov

Chem. Sci., 2025, 16, 5383
DOI: 10.1039/D5SC00541H

Trigonal bipyramidal or square planar? Density functional theory calculations of iron bis(dithiolene) N-heterocyclic carbene complexes

Katherine Merkel, Alyssa V. B. Santos and Scott Simpson

Dalton Trans., 2024, 53, 18110
DOI: 10.1039/D4DT02650K

Ligand coordination controlled by monomer binding: a hint from DFT for stereoselective lactide polymerization

Massimo Christian D'Alterio, Serena Moccia, Yolanda Rusconi, Claudio De Rosa and Giovanni Talarico

Catal. Sci. Technol., 2024, 14, 5624
DOI: 10.1039/D4CY00937A

Towards the activity of twisted acyclic amides

Michele Tomasini, Lucia Caporaso, Michal Szostak and Albert Poater

RSC Adv., 2025, 15, 8207
DOI: 10.1039/D5RA00229J

Systematic investigation of the role of the epoxides as substrates for CO2 capture in the cycloaddition reaction catalysed by ascorbic acid

Thalía Ortiz-García, Sergio Posada-Pérez, Layla El-Khchin, David Dalmau, Juan V. Alegre-Requena, Miquel Solà, Valerio D'Elia and Albert Poater

Ind. Chem. Mater., 2025, 3, 452
DOI: 10.1039/D5IM00037H

Electrophilic insertion and ring growth in 1,2,5-azadiborolidines: theoretical evidence for boron-driven expansion

Victor A. Lucas-Rosales, Miguel A. Vázquez, Gabriel Merino, Albert Poater and J. Oscar C. Jiménez-Halla

Org. Chem. Front., 2025
DOI: 10.1039/D5QO01081K

Rhenium Alkyne Catalysis: Sterics Control the Reactivity

Michele Tomasini, Martí Gimferrer, Lucia Caporaso and Albert Poater

Inorg. Chem., 2024, 63, 5842
DOI: 10.1021/acs.inorgchem.3c04235

Ligand-Based Principal Component Analysis Followed by Ridge Regression: Application to an Asymmetric Negishi Reaction

H. Ray Kelly, Sanil Sreekumar, Vidhyadhar Manee, Abbigayle E. Cuomo, Timothy R. Newhouse, Victor S. Batista and Frederic Buono

ACS Catal., 2024, 14, 5027
DOI: 10.1021/acscatal.3c06230

Stereoselectivity Control Interplay in Racemic Lactide Polymerization by Achiral Al‐Salen Complexes

Serena Moccia, Massimo Christian D’ Alterio, Eugenio Romano, Claudio De Rosa and Giovanni Talarico

Macromol. Rapid Commun., 2025, 46
DOI: 10.1002/marc.202400733

New halloysite-supported bio-based acidic ionic liquid as an efficient catalyst for conversion of fructose to 5-hydroxymethylfurfural: A combined experimental and computational studies

Samahe Sadjadi, Mohammad Fahimizadeh, Naeimeh Bahri-Laleh, Md Bin Yeamin, Peng Yuan and Albert Poater

Journal of Molecular Liquids, 2024, 410, 125650
DOI: 10.1016/j.molliq.2024.125650

Challenges in olefin metathesis: past, present and future

Artur Brotons-Rufes, Sergio Posada-Pérez, Juan Pablo Martínez, Steven P. Nolan and Albert Poater

Coordination Chemistry Reviews, 2025, 542, 216827
DOI: 10.1016/j.ccr.2025.216827

Mechanism of Gold-Catalyzed Arylation-Lactonization: A Density Functional Theory Study on the Role of the (MIC^N)AuCl Complex in Au(I)/Au(III) Catalysis

Roger Monreal-Corona, Xavi Ribas, Anna Pla-Quintana and Albert Poater

Inorg. Chem., 2025, 64, 12755
DOI: 10.1021/acs.inorgchem.5c01666

Recent advances of machine learning applications in the development of experimental homogeneous catalysis

Nil Sanosa, David Dalmau, Diego Sampedro, Juan V. Alegre-Requena and Ignacio Funes-Ardoiz

Artificial Intelligence Chemistry, 2024, 2, 100068
DOI: 10.1016/j.aichem.2024.100068

Direct Catalytic Asymmetric Conjugate Addition of Benzofuran‐3(2H)‐Ones to α,β‐Unsaturated Thioamides: Stereodivergent Synthesis of Rocaglaol

Sadhanendu Samanta, Hidetoshi Noda, Takumi Watanabe, Jin Cui and Masakatsu Shibasaki

Angewandte Chemie, 2025, 137
DOI: 10.1002/ange.202415805

AI Approaches to Homogeneous Catalysis with Transition Metal Complexes

Lucía Morán-González, Arron L. Burnage, Ainara Nova and David Balcells

ACS Catal., 2025, 15, 9089
DOI: 10.1021/acscatal.5c01202

Iron Catalysts with Silyl‐NHC Chelate Ligands: Controlling Factors for Hydroboration vs. Dehydrogenative Borylation of Olefins

Nozomu Ishiwata, Takashi Komuro, Kasumi Takahashi, Yasuaki Zenzai, Hiromi Tobita and Hisako Hashimoto

Chemistry An Asian Journal, 2025, 20
DOI: 10.1002/asia.202500709

Selective Cross‐Metathesis Versus Ring‐Closing Metathesis of Terpenes, Taking the Path Less Travelled

Keren Iudanov, Noy B. Nechmad, Albert Poater and N. Gabriel Lemcoff

Angewandte Chemie, 2024, 136
DOI: 10.1002/ange.202412430

Site-Selective O-Arylation of Carbohydrate Derivatives through Nickel–Photoredox Catalysis

Sofia Jdanova, James G. Guthrie and Mark S. Taylor

J. Org. Chem., 2025, 90, 479
DOI: 10.1021/acs.joc.4c02402

Head–tail carboboration of multisubstituted alkenes enabled by chain recognition

Weiyu Kong, Dong Wu, Hong Wei, Ben Gao, Penghui Li, Yuqiang Li, Yangyang Li and Guoyin Yin

Nat. Chem., 2025
DOI: 10.1038/s41557-025-01903-y

Ring Opening Polymerization of Six- and Eight-Membered Racemic Cyclic Esters for Biodegradable Materials

Andrea Grillo, Yolanda Rusconi, Massimo Christian D'Alterio, Claudio De Rosa, Giovanni Talarico and Albert Poater

IJMS, 2024, 25, 1647
DOI: 10.3390/ijms25031647

Pd nanoparticles supported on modified magnetic kaolin as a novel hydrogenation catalyst

Mahsa Karimi, Samahe Sadjadi, Hassan Arabi, Naeimeh Bahri-Laleh and Albert Poater

Surfaces and Interfaces, 2025, 60, 106037
DOI: 10.1016/j.surfin.2025.106037

Combinatorial high throughput methodologies: the potentials in heterogeneous catalysts synthesis, screening and discovery—a review

Jovine Kamuhabwa Emmanuel

Bull Natl Res Cent, 2024, 48
DOI: 10.1186/s42269-024-01180-8

Data‐Driven Analysis of Ni‐Catalyzed Semihydrogenations of Alkynes

Miguel Martinez‐Fernandez, Md Bin Yeamin, David Dalmau, Jorge J. Carbó, Albert Poater and Juan V. Alegre‐Requena

Adv Synth Catal, 2025, 367
DOI: 10.1002/adsc.202401444

Catalyst‐Directed Selectivity in Vinylcarbene Reactions: A Comparative Study of Ag, Rh, and Cu Complexes

Roger Monreal‐Corona, Àlex Díaz‐Jiménez, Pedro J. Pérez, Ana Caballero, Anna Roglans, Albert Poater and Anna Pla‐Quintana

Adv Synth Catal, 2025, 367
DOI: 10.1002/adsc.70007

A DFT study on the role of alkoxysilanes in the polymerization of isoprene over Ziegler-Natta catalyst

Ang Zhao, Jian Liu, RunChuan Zhou, Xia Yang and AiHua He

Computational and Theoretical Chemistry, 2024, 1237, 114661
DOI: 10.1016/j.comptc.2024.114661

Revisiting Stereoselective Propene Polymerization Mechanisms: Insights through the Activation Strain Model

Eugenio Romano, Vincenzo Barone, Peter H. M. Budzelaar, Claudio De Rosa and Giovanni Talarico

Chemistry An Asian Journal, 2024, 19
DOI: 10.1002/asia.202400155

Hydrophenoxylation of alkynes by gold catalysts: a mini review

Miguel Ramos, Miquel Solà and Albert Poater

J Mol Model, 2024, 30
DOI: 10.1007/s00894-024-06152-3

Direct Catalytic Asymmetric Conjugate Addition of Benzofuran‐3(2H)‐Ones to α,β‐Unsaturated Thioamides: Stereodivergent Synthesis of Rocaglaol

Sadhanendu Samanta, Hidetoshi Noda, Takumi Watanabe, Jin Cui and Masakatsu Shibasaki

Angew Chem Int Ed, 2025, 64
DOI: 10.1002/anie.202415805

Polymerization Rate Control in ATRP: Experimental Kinetics and Machine Learning Predictions of Initiator Efficiency in Quinol Ester, Phenolic Ester‐Amide, and Diamide‐Based Systems

Haridharan Neelamegan and Venkata Shivakumar Remella

J of Applied Polymer Sci, 2025
DOI: 10.1002/app.57799

Elucidating Mechanism and Selectivity in Pyridine Functionalization Through Silylium Catalysis

Yanling Shen, Yan Zhang, Cefei Zhang, Haoze Li, Changwei Hu, Zhipeng Yu, Ke Zheng and Zhishan Su

Chemistry A European J, 2024
DOI: 10.1002/chem.202402078

KOtBu Mediated Alcohol Dehydrogenation Strategy: Synthesis of 2‐Aryl Quinazolinones

Hima P, Michele Tomasini, Albert Poater and Raju Dey

ChemistrySelect, 2024, 9
DOI: 10.1002/slct.202400468

Late-stage functionalization of pharmaceuticals by C–C cross-coupling enabled by wingtip-flexible N-heterocyclic carbenes

Shiyi Yang, Tongliang Zhou, Xiang Yu, Albert Poater, Josep Duran, Maciej Spiegel, Luigi Cavallo, Steven P. Nolan and Michal Szostak

Chem Catalysis, 2025, 5, 101297
DOI: 10.1016/j.checat.2025.101297

Catalysis in the digital age: Unlocking the power of data with machine learning

Bokinala Moses Abraham, Mullapudi V. Jyothirmai, Priyanka Sinha, Francesc Viñes, Jayant K. Singh and Francesc Illas

WIREs Comput Mol Sci, 2024, 14
DOI: 10.1002/wcms.1730

ACLPred: an explainable machine learning and tree-based ensemble model for anticancer ligand prediction

Arvind Kumar Yadav and Jun-Mo Kim

Sci Rep, 2025, 15
DOI: 10.1038/s41598-025-16575-4

Synthesis and Reactivity of Oxorhenium(V) Complexes Incorporating 2,6-Bis[(diphenyl)methyl]diamidopyridine (DPMDAP) Pincer Ligands as the Basic Component of Transition Metal Frustrated Lewis-Pair Catalysts

James L. Scott, Nikola S. Lambić, Ava G. Amthauer and Elon A. Ison

Organometallics, 2025, 44, 1404
DOI: 10.1021/acs.organomet.5c00072

Synthesis and crystal structures of 4,4′-methylenebis(2,6-diethylaniline) and 4,4′-methylenebis(3-chloro-2,6-diethylaniline)

Daniil E. Smirnov, Oleg S. Morozov, Ekaterina S. Afanasyeva and Viktor V. Avdeev

Acta Crystallogr E Cryst Commun, 2025, 81, 148
DOI: 10.1107/S2056989025000234

Advancements in Machine Learning Predicting Activation and Gibbs Free Energies in Chemical Reactions

Guo‐Jin Cao

Int J of Quantum Chemistry, 2025, 125
DOI: 10.1002/qua.70036

Heterotelechelic Organometallic PEG Reagents Enable Modular Access to Complex Bioconjugates

Grace E. Kunkel, Joseph W. Treacy, Magdalena F. Polite, Hayden R. Montgomery, Evan A. Doud, Kendall N. Houk, Alexander M. Spokoyny and Heather D. Maynard

ACS Macro Lett., 2024, 13, 1551
DOI: 10.1021/acsmacrolett.4c00588

Chromium Catalysts for Selective Ethylene Oligomerization Featuring Binuclear PNP Ligands

Xiangyang Meng, Zhiqiang Ding, Huan Gao, Zhe Ma, Li Pan, Bin Wang and Yuesheng Li

Molecules, 2024, 29, 2158
DOI: 10.3390/molecules29092158

Synthesis, Resolution, and Absolute Configuration of a Phosphine-Based Hemicryptophane Cage with an Endo Phosphorus Lone Pair and Formation of the Corresponding Gold Complex

Marc Hennebelle, Yoann Cirillo, Anne-Doriane Manick, Didier Nuel, Alexandre Martinez and Bastien Chatelet

J. Org. Chem., 2024, 89, 4741
DOI: 10.1021/acs.joc.3c02984

Structure–Activity Relationship in CuN4‐Catalyzed Reactions: The Exposition of Electronic and Steric Effects on Catalytic Reactivity

Shivanand Chettri, Debesh Sharma, Sagarmani Rasaily, Bikram Gurung, Suranjana Bose, Rajani Dewan, Sudarsan Tamang and Anand Pariyar

ChemCatChem, 2025, 17
DOI: 10.1002/cctc.202402108

Improving Environmental Stress Cracking Resistance of High‐Density Polyethylene Grades by Comonomer Addition and Nanocomposite Approach

AmirMohammad Mansouri, Nona Ghasemi Hamedani, Chen Zou, Saber Mousavi, Hossein Ali Khonakdar, Naeimeh Bahri‐Laleh, Montserrat Rodríguez‐Pizarro, Artur Brotons‐Rufes, Sergio Posada‐Pérez and Albert Poater

Chemistry A European J, 2024
DOI: 10.1002/chem.202401926

Access to Secondary Amines through Hydrogen Autotransfer Reaction Mediated by KOtBu

Hima P, Michele Tomasini, Vageesh M, Albert Poater and Raju Dey

Eur J Org Chem, 2024, 27
DOI: 10.1002/ejoc.202301213

Dihedral angle-controlled design for tunable microporosity in nanofiltration membranes for dye desalination

Priyanka Dobariya, Amrutha A., Adithya R.V., Karan Marvaniya, Ashish Maurya, Manoj V. Mane, Shilpi Kushwaha and Ketan Patel

Chemical Engineering Journal, 2025, 522, 167648
DOI: 10.1016/j.cej.2025.167648

Prediction of electronic density of states in guanine-TiO2 adsorption model based on machine learning

Yarkın A. Çetin, Benjamí Martorell and Francesc Serratosa

Computational and Structural Biotechnology Reports, 2024, 1, 100008
DOI: 10.1016/j.csbr.2024.100008

Computational Insights into the Regioselectivity of 1,3-Dipolar Cycloadditions inside Carbon Nanotubes

Michele Tomasini, Tainah Dorina Marforio, Matteo Calveresi, Albert Poater and Jordi Poater

J. Phys. Chem. C, 2024, 128, 14961
DOI: 10.1021/acs.jpcc.4c03830

Shaping of a Reactive Manganese Catalyst Enables Access to Polyfunctionalized Cyclohexanes via Enantioselective C(sp3)─H Bond Oxidation of 1,3‐meso Diethers

Andrea Palone, Arnau Call, Aleria Garcia‐Roca, Josep M. Luis, Matthew S. Sigman, Massimo Bietti, Cristina Nevado and Miquel Costas

Angew Chem Int Ed, 2025, 64
DOI: 10.1002/anie.202507755

Head-to-Tail Selective [2 + 2 + 2] Cycloadditions of Bisallenes Enabled by Ligand-Free Nickel(0)

Stuart C. D. Kennington, Mou Mandal, Roger Monreal-Corona, Arijit Saha, Albert Poater, Anna Roglans and Anna Pla-Quintana

ACS Catal., 2025, 15, 15043
DOI: 10.1021/acscatal.5c04046

Machine Learning in Predicting Activation Barrier Energy of C=N Bond Rotation in Amides

Michele Tomasini, Michal Szostak and Albert Poater

Asian J Org Chem, 2025, 14
DOI: 10.1002/ajoc.202400749

A Practical Start-Up Guide for Synthetic Chemists to Implement Design of Experiments (DoE)

Brendan J. Wall, Mason T. Koeritz, Levi M. Stanley and Brett VanVeller

ACS Catal., 2025, 15, 8885
DOI: 10.1021/acscatal.5c01626

Divalent Organo‐Bimetallic Chelates of Poly‐Dentate O,N,O‐dihydrazone Ligand as Effective Agents for Antitumor and Antimicrobial Assays, Interacting Modes With DNA

Mohamed Shaker S. Adam, Mostafa Y. Nassar, Mustafa J. Abdelmageed Abualreish, Ahmed Desoky M. Mohamad and Mamdouh A. Mohamed

Applied Organom Chemis, 2025, 39
DOI: 10.1002/aoc.7943

A green approach to synthesize polybutene lubricants from mixed C4 monomers using supported dendritic ionic liquids

Amirhossein Ghavampoor, Naeimeh Bahri-Laleh, Samahe Sadjadi, Mehdi Nekoomanesh, Amir Vahid, Josep Duran, Maciej Spiegel and Albert Poater

Journal of Molecular Liquids, 2024, 412, 125814
DOI: 10.1016/j.molliq.2024.125814

First Row Transition Metals in Olefin Metathesis: The Role of Iron and Manganese

Artur Brotons Rufes, Juan Pablo Martínez, Nicolas Joly, Sylvain Gaillard, Jean Luc Renaud, Sergio Posada Pérez and Albert Poater

ChemCatChem, 2025, 17
DOI: 10.1002/cctc.202500570

Design and Synthesis of a Novel Catalytic System Based on Pd Supported on Alumina Extrudates for Hydrotreating of PAO Lubricants

Mahsa Karimi, Samahe Sadjadi, Hassan Arabi, Naeimeh Bahri‐Laleh and Albert Poater

Applied Organom Chemis, 2024, 38
DOI: 10.1002/aoc.7730

Shaping of a Reactive Manganese Catalyst Enables Access to Polyfunctionalized Cyclohexanes via Enantioselective C(sp3)─H Bond Oxidation of 1,3‐meso Diethers

Andrea Palone, Arnau Call, Aleria Garcia‐Roca, Josep M. Luis, Matthew S. Sigman, Massimo Bietti, Cristina Nevado and Miquel Costas

Angewandte Chemie, 2025, 137
DOI: 10.1002/ange.202507755

C3-Symmetric tris(binaphthyl) phosphite ligands: Correlation of structural properties with performance in enantioselective palladium and gold catalysis

Fanji Kong, Aaron A. Ruch, Matthew C. Ellison, Vladimir N. Nesterov and LeGrande M. Slaughter

Polyhedron, 2024, 253, 116903
DOI: 10.1016/j.poly.2024.116903

Selective Cross‐Metathesis Versus Ring‐Closing Metathesis of Terpenes, Taking the Path Less Travelled

Keren Iudanov, Noy B. Nechmad, Albert Poater and N. Gabriel Lemcoff

Angew Chem Int Ed, 2024, 63
DOI: 10.1002/anie.202412430