Alicja Mikolajczyk, Uladzislau Zhdan, Sylvain Antoniotti, Adam Smolinski, Karolina Jagiello, Piotr Skurski, Moussab Harb, Tomasz Puzyn and Jaroslaw Polanski

Green Chem., 2023, 25, 2971
DOI: 10.1039/D2GC04750K

An easy-to-perform evaluation of steric properties of Lewis acids

Ludwig Zapf, Melanie Riethmann, Steffen A. Föhrenbacher, Maik Finze and Udo Radius

Chem. Sci., 2023, 14, 2275
DOI: 10.1039/D3SC00037K

Interpretation of Tolman electronic parameters in the light of natural orbitals for chemical valence

G. Attilio Ardizzoia and Stefano Brenna

Phys. Chem. Chem. Phys., 2017, 19, 5971
DOI: 10.1039/C6CP07793E

Pendent group effects, PGEs, in P-donor ligands

Anthony J. Poë

New J. Chem., 2013, 37, 2957
DOI: 10.1039/c3nj00263b

On the relation between carbonyl stretching frequencies and the donor power of chelating diphosphines in nickel dicarbonyl complexes

Marco Fusè, Isabella Rimoldi, Edoardo Cesarotti, Sergio Rampino and Vincenzo Barone

Phys. Chem. Chem. Phys., 2017, 19, 9028
DOI: 10.1039/C7CP00982H

Quantifying and understanding the electronic properties of N-heterocyclic carbenes

David J. Nelson and Steven P. Nolan

Chem. Soc. Rev., 2013, 42, 6723
DOI: 10.1039/c3cs60146c

Theoretical and experimental studies on the structure–property relationship of chiral N,N′-dioxide–metal catalysts probed by the carbonyl–ene reaction of isatin

Junming Wang, Yini Zuo, Changwei Hu and Zhishan Su

Catal. Sci. Technol., 2017, 7, 2183
DOI: 10.1039/C7CY00322F

Data-driven discovery of active phosphine ligand space for cross-coupling reactions

Sicong Ma, Yanwei Cao, Yun-Fei Shi, Cheng Shang, Lin He and Zhi-Pan Liu

Chem. Sci., 2024, 15, 13359
DOI: 10.1039/D4SC02327G

3D-QSPR models for predicting the enantioselectivity and the activity for asymmetric hydroformylation of styrene catalyzed by Rh–diphosphane

Sonia Aguado-Ullate, Laura Guasch, Manuel Urbano-Cuadrado, Carles Bo and Jorge J. Carbó

Catal. Sci. Technol., 2012, 2, 1694
DOI: 10.1039/c2cy20089a

Exploring steric and electronic parameters of biaryl phosphacycles

Jairus L. Lamola, Adedapo S. Adeyinka, Frederick P. Malan, Paseka T. Moshapo, Cedric W. Holzapfel and Munaka Christopher Maumela

New J. Chem., 2022, 46, 4677
DOI: 10.1039/D1NJ05769C

Catalytic applications of small bite-angle diphosphorus ligands with single-atom linkers

S. M. Mansell

Dalton Trans., 2017, 46, 15157
DOI: 10.1039/C7DT03395H

The importance of conformational search: a test case on the catalytic cycle of the Suzuki–Miyaura cross-coupling

Maria Besora, Ataualpa A. C. Braga, Gregori Ujaque, Feliu Maseras and Agustí Lledós

Theor Chem Acc, 2011, 128, 639
DOI: 10.1007/s00214-010-0823-6

Mechanistic Insights into the Pd-Catalyzed Intermolecular Asymmetric Allylic Dearomatization of Multisubstituted Pyrroles: Understanding the Remarkable Regio- and Enantioselectivity

Chao Zheng, Chun-Xiang Zhuo and Shu-Li You

J. Am. Chem. Soc., 2014, 136, 16251
DOI: 10.1021/ja5080135

C–H Bond Activation of Methane by PtII–N-Heterocyclic Carbene Complexes. The Importance of Having the Ligands in the Right Place at the Right Time

Bruce M. Prince and Thomas R. Cundari

Organometallics, 2012, 31, 1042
DOI: 10.1021/om201114d

Development of a Computer-Guided Workflow for Catalyst Optimization. Descriptor Validation, Subset Selection, and Training Set Analysis

Jeremy J. Henle, Andrew F. Zahrt, Brennan T. Rose, William T. Darrow, Yang Wang and Scott E. Denmark

J. Am. Chem. Soc., 2020, 142, 11578
DOI: 10.1021/jacs.0c04715

Advances and Prospects in Understanding London Dispersion Interactions in Molecular Chemistry

Lars Rummel and Peter R. Schreiner

Angewandte Chemie, 2024, 136
DOI: 10.1002/ange.202316364

Toward a computational tool predicting the stereochemical outcome of asymmetric reactions: Development of the molecular mechanics‐based program ACE and application to asymmetric epoxidation reactions

Nathanael Weill, Christopher R. Corbeil, Joris W. De Schutter and Nicolas Moitessier

J Comput Chem, 2011, 32, 2878
DOI: 10.1002/jcc.21869

Ligand–Substrate Dispersion Facilitates the Copper-Catalyzed Hydroamination of Unactivated Olefins

Gang Lu, Richard Y. Liu, Yang Yang, Cheng Fang, Daniel S. Lambrecht, Stephen L. Buchwald and Peng Liu

J. Am. Chem. Soc., 2017, 139, 16548
DOI: 10.1021/jacs.7b07373

Uncovering electronic and geometric descriptors of chemical activity for metal alloys and oxides using unsupervised machine learning

Jacques A. Esterhuizen, Bryan R. Goldsmith and Suljo Linic

Chem Catalysis, 2021, 1, 923
DOI: 10.1016/j.checat.2021.07.014

Predicting the Enantioselectivity of the Copper‐Catalysed Cyclopropanation of Alkenes by Using Quantitative Quadrant‐Diagram Representations of the Catalysts

Sonia Aguado‐Ullate, Manuel Urbano‐Cuadrado, Isabel Villalba, Elísabet Pires, José I. García, Carles Bo and Jorge J. Carbó

Chemistry A European J, 2012, 18, 14026
DOI: 10.1002/chem.201201135

Setting P-Donor Ligands into Context: An Application of the Ligand Knowledge Base (LKB) Approach

Natalie Fey, Sofia Papadouli, Paul G. Pringle, Arne Ficks, James T. Fleming, Lee J. Higham, Jennifer F. Wallis, Duncan Carmichael, Nicolas Mézailles and Christian Müller

Phosphorus, Sulfur, and Silicon and the Related Elements, 2015, 190, 706
DOI: 10.1080/10426507.2014.983599

Multinuclear NMR Spectroscopic and X‐ray Crystallographic Studies of Electronic and Steric Effects of Phosphonous Acid Ligands and Their Chlorophosphite Ligand Precursors in Tungsten Pentacarbonyl Complexes

Samantha D. Hastings, Houston Byrd, Leanne N. Gray, Michael J. Jablonsky, Jason L. Freeman and Gary M. Gray

Eur J Inorg Chem, 2013, 2013, 2900
DOI: 10.1002/ejic.201300121

Expansion of the Ligand Knowledge Base for Chelating P,P-Donor Ligands (LKB-PP)

Jesús Jover, Natalie Fey, Jeremy N. Harvey, Guy C. Lloyd-Jones, A. Guy Orpen, Gareth J. J. Owen-Smith, Paul Murray, David R. J. Hose, Robert Osborne and Mark Purdie

Organometallics, 2012, 31, 5302
DOI: 10.1021/om300312t

A Conformer‐Dependent, Quantitative Quadrant Model

Andrew F. Zahrt, N. Ian Rinehart and Scott E. Denmark

Eur J Org Chem, 2021, 2021, 2343
DOI: 10.1002/ejoc.202100027

Ichor: A Python library for computational chemistry data management and machine learning force field development

Yulian T. Manchev, Matthew J. Burn and Paul L. A. Popelier

J Comput Chem, 2024, 45, 2912
DOI: 10.1002/jcc.27477

Ring Closure To Form Metal Chelates in 3D Fragment-Based de Novo Design

Marco Foscato, Benjamin J. Houghton, Giovanni Occhipinti, Robert J. Deeth and Vidar R. Jensen

J. Chem. Inf. Model., 2015, 55, 1844
DOI: 10.1021/acs.jcim.5b00424

Protective effect of the perchlorophenyl group in organophosphorus chemistry

Mª Ángeles García-Monforte, Miguel Baya, Antonio Martín and Babil Menjón

Journal of Organometallic Chemistry, 2024, 1022, 123385
DOI: 10.1016/j.jorganchem.2024.123385

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

Automated Building of Organometallic Complexes from 3D Fragments

Marco Foscato, Vishwesh Venkatraman, Giovanni Occhipinti, Bjørn K. Alsberg and Vidar R. Jensen

J. Chem. Inf. Model., 2014, 54, 1919
DOI: 10.1021/ci5003153

Design, Testing and Kinetic Analysis of Bulky Monodentate Phosphorus Ligands in the Mizoroki–Heck Reaction

Deborah L. Dodds, Maarten D. K. Boele, Gino P. F. van Strijdonck, Johannes G. de Vries, Piet W. N. M. van Leeuwen and Paul C. J. Kamer

Eur J Inorg Chem, 2012, 2012, 1660
DOI: 10.1002/ejic.201101271

A Study of Factors Affecting Enantioselectivity in the Oxidation of Aryl Benzyl Sulfides in the Presence of Chiral Titanium Catalysts

Maria Annunziata M. Capozzi, Caterina Centrone, Giuseppe Fracchiolla, Francesco Naso and Cosimo Cardellicchio

Eur J Org Chem, 2011, 2011, 4327
DOI: 10.1002/ejoc.201100310

Integration of data-intensive, machine learning and robotic experimental approaches for accelerated discovery of catalysts in renewable energy-related reactions

Oyawale Adetunji Moses, Wei Chen, Mukhtar Lawan Adam, Zhuo Wang, Kaili Liu, Junming Shao, Zhengsheng Li, Wentao Li, Chensu Wang, Haitao Zhao, Cheng Heng Pang, Zongyou Yin and Xuefeng Yu

Materials Reports: Energy, 2021, 1, 100049
DOI: 10.1016/j.matre.2021.100049

Air-Stable Chiral Primary Phosphines: A Gateway to MOP Ligands with Previously Inaccessible Stereoelectronic Profiles

Arne Ficks, William Clegg, Ross W. Harrington and Lee J. Higham

Organometallics, 2014, 33, 6319
DOI: 10.1021/om500582w

A Versatile Ru Catalyst for the Asymmetric Transfer Hydrogenation of Both Aromatic and Aliphatic Sulfinylimines

Óscar Pablo, David Guijarro, Gábor Kovács, Agustí Lledós, Gregori Ujaque and Miguel Yus

Chemistry A European J, 2012, 18, 1969
DOI: 10.1002/chem.201102426

Automated in Silico Design of Homogeneous Catalysts

Marco Foscato and Vidar R. Jensen

ACS Catal., 2020, 10, 2354
DOI: 10.1021/acscatal.9b04952

Toward Predicting Full Catalytic Cycle Using Automatic Reaction Path Search Method: A Case Study on HCo(CO)3-Catalyzed Hydroformylation

Satoshi Maeda and Keiji Morokuma

J. Chem. Theory Comput., 2012, 8, 380
DOI: 10.1021/ct200829p

Quantitative Structure–Selectivity Relationships in Enantioselective Catalysis: Past, Present, and Future

Andrew F. Zahrt, Soumitra V. Athavale and Scott E. Denmark

Chem. Rev., 2020, 120, 1620
DOI: 10.1021/acs.chemrev.9b00425

How to Conceptualize Catalytic Cycles? The Energetic Span Model

Sebastian Kozuch and Sason Shaik

Acc. Chem. Res., 2011, 44, 101
DOI: 10.1021/ar1000956

Theoretical Studies of Asymmetric Hydroformylation Using the Rh(R,S)‐BINAPHOS Catalyst—Origin of Coordination Preferences and Stereoinduction

Sonia Aguado‐Ullate, Sergi Saureu, Laura Guasch and Jorge J. Carbó

Chemistry A European J, 2012, 18, 995
DOI: 10.1002/chem.201101230

SambVca 2. A Web Tool for Analyzing Catalytic Pockets with Topographic Steric Maps

Laura Falivene, Raffaele Credendino, Albert Poater, Andrea Petta, Luigi Serra, Romina Oliva, Vittorio Scarano and Luigi Cavallo

Organometallics, 2016, 35, 2286
DOI: 10.1021/acs.organomet.6b00371

Data-Driven Advancement of Homogeneous Nickel Catalyst Activity for Aryl Ether Cleavage

Manuel Cordova, Matthew D. Wodrich, Benjamin Meyer, Boodsarin Sawatlon and Clémence Corminboeuf

ACS Catal., 2020, 10, 7021
DOI: 10.1021/acscatal.0c00774

Developing Comprehensive Computational Parameter Sets To Describe the Performance of Pyridine-Oxazoline and Related Ligands

Jing-Yao Guo, Yury Minko, Celine B. Santiago and Matthew S. Sigman

ACS Catal., 2017, 7, 4144
DOI: 10.1021/acscatal.7b00739

In Situ FTIR and NMR Spectroscopic Investigations on Ruthenium‐Based Catalysts for Alkene Hydroformylation

Christoph Kubis, Irina Profir, Ivana Fleischer, Wolfgang Baumann, Detlef Selent, Christine Fischer, Anke Spannenberg, Ralf Ludwig , Dieter Hess, Robert Franke and Armin Börner

Chemistry A European J, 2016, 22, 2746
DOI: 10.1002/chem.201504051

Identifying Dynamic Metal–Ligand Coordination Modes with Ensemble Learning

Jacob W. Toney, Roland G. St. Michel, Aaron G. Garrison, Ilia Kevlishvili and Heather J. Kulik

J. Am. Chem. Soc., 2025, 147, 48218
DOI: 10.1021/jacs.5c17169

Substituent Effect Parameters: Extending the Applications to Organometallic Chemistry

Geetha S. Remya and Cherumuttathu H. Suresh

ChemPhysChem, 2020, 21, 1028
DOI: 10.1002/cphc.202000113

Computational Discovery of Stable Transition-Metal Vinylidene Complexes

Oliver J. S. Pickup, Iman Khazal, Elizabeth J. Smith, Adrian C. Whitwood, Jason M. Lynam, Keshan Bolaky, Timothy C. King, Benjamin W. Rawe and Natalie Fey

Organometallics, 2014, 33, 1751
DOI: 10.1021/om500114u

Towards the online computer-aided design of catalytic pockets

Laura Falivene, Zhen Cao, Andrea Petta, Luigi Serra, Albert Poater, Romina Oliva, Vittorio Scarano and Luigi Cavallo

Nat. Chem., 2019, 11, 872
DOI: 10.1038/s41557-019-0319-5

Interplay of Computation and Experiment in Enantioselective Catalysis: Rationalization, Prediction, and─Correction?

Michael P. Maloney, Brock A. Stenfors, Paul Helquist, Per-Ola Norrby and Olaf Wiest

ACS Catal., 2023, 13, 14285
DOI: 10.1021/acscatal.3c03921

Direct Measure of Metal–Ligand Bonding Replacing the Tolman Electronic Parameter

Dani Setiawan, Robert Kalescky, Elfi Kraka and Dieter Cremer

Inorg. Chem., 2016, 55, 2332
DOI: 10.1021/acs.inorgchem.5b02711

The Computational Road to Better Catalysts

Jesús Jover and Natalie Fey

Chemistry An Asian Journal, 2014, 9, 1714
DOI: 10.1002/asia.201301696

PyDFT-QMMM: A modular, extensible software framework for DFT-based QM/MM molecular dynamics

John P. Pederson and Jesse G. McDaniel

The Journal of Chemical Physics, 2024, 161
DOI: 10.1063/5.0219851

Reaction Mechanism of an Intramolecular Oxime Transfer Reaction: A Computational Study

Jani Moilanen, Antti Neuvonen and Petri Pihko

J. Org. Chem., 2014, 79, 2006
DOI: 10.1021/jo402676z

Evaluating continuous chirality measure as a 3D descriptor in chemoinformatics applied to asymmetric catalysis

Andrew F. Zahrt and Scott E. Denmark

Tetrahedron, 2019, 75, 1841
DOI: 10.1016/j.tet.2019.02.007

Assessment of Stereoelectronic Effects in Grubbs First-Generation Olefin Metathesis Catalysis Using Molecular Electrostatic Potential

Jomon Mathew and Cherumuttathu H. Suresh

Organometallics, 2011, 30, 1438
DOI: 10.1021/om101034a

Tolman Electronic Parameter Predictions from a Machine Learning Model Provide Insight into Phosphine Ligand Electronic Effects

Harlan P. Stevens, Jeffrey Olsen, Justin K. Kirkland and Daniel H. Ess

Organometallics, 2024, 43, 40
DOI: 10.1021/acs.organomet.3c00432

Machine Learning-Driven Prediction of Ethylene Homopolymerization Reaction Performance: FI Catalyst Activity, Polyethylene Molecular Weight, and Molecular Weight Distribution

Tao Yang, Jie Liang, Yao Qin, Xiaokun Zhou, Jing He, Yuan Wang, Yuanqin Zhu, Zengxi Wei and Shuangliang Zhao

Chemical Engineering Journal, 2025, 511, 162198
DOI: 10.1016/j.cej.2025.162198

Importance of thorough conformational analysis in modelling transition metal-mediated reactions: Case studies on pincer complexes containing phosphine groups

Kristin Munkerup, Michael Thulin, Davin Tan, Xiaozhi Lim, Richmond Lee and Kuo-Wei Huang

Journal of Saudi Chemical Society, 2019, 23, 1206
DOI: 10.1016/j.jscs.2019.07.005

Can Enantioselectivity be Computed in Enthalpic Barrierless Reactions? The Case of CuI‐Catalyzed Cyclopropanation of Alkenes

José I. García, Gonzalo Jiménez‐Osés and José A. Mayoral

Chemistry A European J, 2011, 17, 529
DOI: 10.1002/chem.201001262

A Clear‐Cut Example of Selective BpinBdan Activation and Precise Bdan Transfer on Boron Conjugate Addition

Jessica Cid, Jorge J. Carbó and Elena Fernández

Chemistry A European J, 2014, 20, 3616
DOI: 10.1002/chem.201304615

DFT-based QM/MM with particle-mesh Ewald for direct, long-range electrostatic embedding

John P. Pederson and Jesse G. McDaniel

The Journal of Chemical Physics, 2022, 156
DOI: 10.1063/5.0087386

Automated Design of Realistic Organometallic Molecules from Fragments

Marco Foscato, Giovanni Occhipinti, Vishwesh Venkatraman, Bjørn K. Alsberg and Vidar R. Jensen

J. Chem. Inf. Model., 2014, 54, 767
DOI: 10.1021/ci4007497

π-Face Donation from the Aromatic N-Substituent of N-Heterocyclic Carbene Ligands to Metal and Its Role in Catalysis

Raffaele Credendino, Laura Falivene and Luigi Cavallo

J. Am. Chem. Soc., 2012, 134, 8127
DOI: 10.1021/ja212133j

Current Outlooks on Machine Learning Methods for the Development of Industrial Homogeneous Catalytic Systems

José Ferraz-Caetano

COCAT, 2022, 9, 276
DOI: 10.2174/2213337209666220728094248

Building a Toolbox for the Analysis and Prediction of Ligand and Catalyst Effects in Organometallic Catalysis

Derek J. Durand and Natalie Fey

Acc. Chem. Res., 2021, 54, 837
DOI: 10.1021/acs.accounts.0c00807

Searching for Hidden Descriptors in the Metal–Ligand Bond through Statistical Analysis of Density Functional Theory (DFT) Results

Oier Lakuntza, Maria Besora and Feliu Maseras

Inorg. Chem., 2018, 57, 14660
DOI: 10.1021/acs.inorgchem.8b02372

Decoding chemical information from vibrational spectroscopy data: Local vibrational mode theory

Elfi Kraka, Wenli Zou and Yunwen Tao

WIREs Comput Mol Sci, 2020, 10
DOI: 10.1002/wcms.1480

Expansion of the Ligand Knowledge Base for Monodentate P-Donor Ligands (LKB-P)

Jesús Jover, Natalie Fey, Jeremy N. Harvey, Guy C. Lloyd-Jones, A. Guy Orpen, Gareth J. J. Owen-Smith, Paul Murray, David R. J. Hose, Robert Osborne and Mark Purdie

Organometallics, 2010, 29, 6245
DOI: 10.1021/om100648v

Evaluation of Donor and Steric Properties of Anionic Ligands on High Valent Transition Metals

Stephen A. DiFranco, Nicholas A. Maciulis, Richard J. Staples, Rami J. Batrice and Aaron L. Odom

Inorg. Chem., 2012, 51, 1187
DOI: 10.1021/ic202524r

Lost in chemical space? Maps to support organometallic catalysis

Natalie Fey

Chemistry Central Journal, 2015, 9
DOI: 10.1186/s13065-015-0104-5

Quantitative Structure–Activity Relationships for the Nucleophilicity of Trivalent Boron Compounds

Diego García‐López, Jessica Cid, Ruben Marqués, Elena Fernández and Jorge J. Carbó

Chemistry A European J, 2017, 23, 5066
DOI: 10.1002/chem.201605798

Manganese Carbonyl Compounds Reveal Ultrafast Metal–Solvent Interactions

Benjamin J. Aucott, Anne-Kathrin Duhme-Klair, Benjamin E. Moulton, Ian P. Clark, Igor V. Sazanovich, Michael Towrie, L. Anders Hammarback, Ian J. S. Fairlamb and Jason M. Lynam

Organometallics, 2019, 38, 2391
DOI: 10.1021/acs.organomet.9b00212

Comparison of dimensionality reduction techniques for the visualisation of chemical space in organometallic catalysis

Mario Villares, Carla M. Saunders and Natalie Fey

Artificial Intelligence Chemistry, 2024, 2, 100055
DOI: 10.1016/j.aichem.2024.100055

Assessment of Steric and Electronic Effects of N-Heterocyclic Carbenes in Grubbs Olefin Metathesis Using Molecular Electrostatic Potential

Jomon Mathew and Cherumuttathu H. Suresh

Organometallics, 2011, 30, 3106
DOI: 10.1021/om200196u

Advances and Prospects in Understanding London Dispersion Interactions in Molecular Chemistry

Lars Rummel and Peter R. Schreiner

Angew Chem Int Ed, 2024, 63
DOI: 10.1002/anie.202316364

LASP to the Future of Atomic Simulation: Intelligence and Automation

Xin-Tian Xie, Zheng-Xin Yang, Dongxiao Chen, Yun-Fei Shi, Pei-Lin Kang, Sicong Ma, Ye-Fei Li, Cheng Shang and Zhi-Pan Liu

Precision Chemistry, 2024, 2, 612
DOI: 10.1021/prechem.4c00060

NHC-Cracker: A Platform for the In Silico Engineering of N-Heterocyclic Carbenes for Diverse Chemical Applications

Gentoku Takasao, Bholanath Maity, Sayan Dutta, Rajesh Kancherla, Magnus Rueping and Luigi Cavallo

ACS Catal., 2025, 15, 5915
DOI: 10.1021/acscatal.4c06474

A Way towards Reliable Predictive Methods for the Prediction of Physicochemical Properties of Chemicals Using the Group Contribution and other Methods

Robert J. Meier

Applied Sciences, 2019, 9, 1700
DOI: 10.3390/app9081700

Metal Complexes of a Structurally Embellished Phosphinane Ligand: An Assessment of Stereoelectronic Effects

Peter G. Edwards, Benson M. Kariuki, Matthieu Limon, Li‐Ling Ooi, James A. Platts and Paul D. Newman

Eur J Inorg Chem, 2011, 2011, 1230
DOI: 10.1002/ejic.201001170

Computational Ligand Descriptors for Catalyst Design

Derek J. Durand and Natalie Fey

Chem. Rev., 2019, 119, 6561
DOI: 10.1021/acs.chemrev.8b00588

Assessment of Stereoelectronic Factors That Influence the CO2Fixation Ability of N-Heterocyclic Carbenes: A DFT Study

Manjaly J. Ajitha and Cherumuttathu H. Suresh

J. Org. Chem., 2012, 77, 1087
DOI: 10.1021/jo202382g

New Approach to Tolman’s Electronic Parameter Based on Local Vibrational Modes

Robert Kalescky, Elfi Kraka and Dieter Cremer

Inorg. Chem., 2014, 53, 478
DOI: 10.1021/ic4024663

London Dispersion as a Design Element in Molecular Catalysis

Marvin H. J. Domanski, Michael Fuhrmann and Peter R. Schreiner

J. Am. Chem. Soc., 2025, 147, 29611
DOI: 10.1021/jacs.5c09212

Microkinetic Assessment of Ligand-Exchanging Catalytic Cycles

Orkhan Abdullayev, Diego Garay-Ruiz, Berta Bori-Bru and Carles Bo

ACS Catal., 2025, 15, 4739
DOI: 10.1021/acscatal.5c00348

The chemistry of the carbon–transition metal double and triple bond: Annual survey covering the year 2010

James W. Herndon

Coordination Chemistry Reviews, 2012, 256, 1281
DOI: 10.1016/j.ccr.2012.02.015

Microkinetic Model as a Crucial Tool for Understanding Homogeneous Catalysis

Raquel J. Rama, Ainara Nova and M. Carmen Nicasio

ChemCatChem, 2024, 16
DOI: 10.1002/cctc.202400224

The Future, Faster: Roles for High-Throughput Experimentation in Accelerating Discovery in Organometallic Chemistry and Catalysis

Sebastien Monfette, Johanna M. Blacquiere and Deryn E. Fogg

Organometallics, 2011, 30, 36
DOI: 10.1021/om1010319

Molecular electrostatic potential analysis: A powerful tool to interpret and predict chemical reactivity

Cherumuttathu H. Suresh, Geetha S. Remya and Puthannur K. Anjalikrishna

WIREs Comput Mol Sci, 2022, 12
DOI: 10.1002/wcms.1601

Revisiting Benzylidenequinolinylnickel Catalysts through the Electronic Effects on Catalytic Activity by DFT Studies

Wenhong Yang, Jun Yi and Wen-Hua Sun

Macromol. Chem. Phys., 2015, 216, 1125
DOI: 10.1002/macp.201500028

Machine Learning for Catalysis Informatics: Recent Applications and Prospects

Takashi Toyao, Zen Maeno, Satoru Takakusagi, Takashi Kamachi, Ichigaku Takigawa and Ken-ichi Shimizu

ACS Catal., 2020, 10, 2260
DOI: 10.1021/acscatal.9b04186

Redox Control of Aluminum Ring-Opening Polymerization: A Combined Experimental and DFT Investigation

Junnian Wei, Madeline N. Riffel and Paula L. Diaconescu

Macromolecules, 2017, 50, 1847
DOI: 10.1021/acs.macromol.6b02402