Computational Discovery of Transition-metal Complexes: From High-throughput Screening to Machine Learning

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Ligand Field Stabilization and Activation Energies Revisited: Molecular Modeling of the Thermodynamic and Kinetic Properties of Divalent, First-Row Aqua Complexes

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Computational design of valence tautomeric adducts of Co II diketonates with redox-active o-benzoquinone ligands

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Predicting New TiO2 Phases with Low Band Gaps by a Multiobjective Global Optimization Approach

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In Silico Screening of Iron-Oxo Catalysts for CH Bond Cleavage

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Large-scale comparison of 3d and 4d transition metal complexes illuminates the reduced effect of exchange on second-row spin-state energetics

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Enhancement of Enantiomeric Excess by Ligand Distortion

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Optimal Heck Cross‐Coupling Catalysis: A Pseudo‐Pharmaceutical Approach

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Understanding Stereoinductionin Catalysis via Computer: New Tools for Asymmetric Synthesis

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Iterative Supervised Principal Component Analysis Driven Ligand Design for Regioselective Ti-Catalyzed Pyrrole Synthesis

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Structural systematics. Part 5. Conformation and bonding in the chiral metal complexes [M(η 5 -C 5 R 5 )(XO)Z(PPh 3 )]

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NDDO / MC : A new semiempirical SCF MO method for transition metal complexes

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How Much Can Density Functional Approximations (DFA) Fail? The Extreme Case of the FeO4 Species

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Assessing the Performance of Density Functional Theory for the Electronic Structure of Metal−Salens: The 3d0-Metals

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Molecular Mechanics Force Field for Octahedral Organometallic Compounds with Inclusion of the Trans Influence.

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Automated Building of Organometallic Complexes from 3D Fragments

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Supervised machine learning for prediction of zirconocene-catalyzed α-olefin polymerization

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Surfing Multiple Conformation-Property Landscapes via Machine Learning: Designing Single-Ion Magnetic Anisotropy

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Semi-supervised Machine Learning Enables the Robust Detection of Multireference Character at Low Cost

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Electronic Control of Spin-Crossover Properties in Four-Coordinate Bis(formazanate) Iron(II) Complexes

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Accurate and rapid prediction of p K a of transition metal complexes: semiempirical quantum chemistry with a data-augmented approach

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Assessing the Performance of Density Functional Theory for the Electronic Structure of Metal−Salens: The d2-Metals

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Optimization of Catalyst for Methanol Synthesis by a Combinatorial Approach Using a Parallel Activity Test and Genetic Algorithm Assisted by a Neural Network

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Are Inorganic Single-Molecule Magnets a Possibility? A Theoretical Insight into Dysprosium Double-Deckers with Inorganic Ring Systems

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Semiempirical Molecular Orbital Theory for Transition Metal Complexes

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Statistical Modeling of a Ligand Knowledge Base

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Polymerization Activity Prediction of Zirconocene Single-Site Catalysts Using 3D Quantitative Structure–Activity Relationship Modeling

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Globally Optimal Catalytic Fields – Inverse Design of Abstract Embeddings for Maximum Reaction Rate Acceleration

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Computational Design of an Iron Catalyst for Olefin Metathesis

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Machine Learning in Computational Chemistry: An Evaluation of Method Performance for Nudged Elastic Band Calculations

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Revealing the Strong Relationships between Ligand Conformers and Activation Barriers: A Case Study of Bisphosphine Reductive Elimination

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Adding Stochastic Negative Examples into Machine Learning Improves Molecular Bioactivity Prediction

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A B3LYP-DBLOC empirical correction scheme for ligand removal enthalpies of transition metal complexes: parameterization against experimental and CCSD(T)-F12 heats of formation

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Conformation of tripod Metal Templates in CH3C(CH2PPh2)3MLn (n = 2, 3): Neural Networks in Conformational Analysis

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Semi-Supervised Approach to Phase Identification from Combinatorial Sample Diffraction Patterns

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Identifying high-performance catalytic conditions for carbon dioxide reduction to dimethoxymethane by multivariate modelling

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In Silico Design of Heteroaromatic Half‐Sandwich RhI Catalysts for Acetylene [2+2+2] Cyclotrimerization: Evidence of a Reverse Indenyl Effect

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Are Quantum Chemistry Semiempirical Methods Effective to Predict Solid State Structure and Adsorption in Metal Organic Frameworks?

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CNDO-S2?a semiempirical SCF MO method for transition metal organometallics

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Nonempirical Definition of the Mendeleev Numbers: Organizing the Chemical Space

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Ligand distortion modes leading to increased chirality content of Katsuki‐Jacobsen catalysts

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Intermediate neglect of differential overlap for spectroscopy

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Accurate Prediction of One-Electron Reduction Potentials in Aqueous Solution by Variable-Temperature H-Atom Addition/Abstraction Methodology

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Method Calibration or Data Fitting?

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Performance of Metal-Catalyzed Hydrodebromination of Dibromomethane Analyzed by Descriptors Derived from Statistical Learning

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A Multi-Objective Approach to Force Field Optimization: Structures and Spin State Energetics of d6 Fe(II) Complexes

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Insights in the mechanism of selective olefin oligomerisation catalysis using stopped-flow freeze-quench techniques: A Mo K-edge QEXAFS study

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DFT Virtual Screening Identifies Rhodium–Amidinate Complexes As Potential Homogeneous Catalysts for Methane-to-Methanol Oxidation

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

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Machine learning guided design of single-molecule magnets for magnetocaloric applications

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Impact of Approximate DFT Density Delocalization Error on Potential Energy Surfaces in Transition Metal Chemistry

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Database Mining Using Soft Computing Techniques. An Integrated Neural Network−Fuzzy Logic−Genetic Algorithm Approach

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Molecular mechanics for multiple spin states of transition metal complexes

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When Hartree-Fock exchange admixture lowers DFT-predicted barrier heights: Natural bond orbital analyses and implications for catalysis

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Exploring the similarities between potential smoothing and simulated annealing

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Structural Analysis of Transition Metal β-X Substituent Interactions. Toward the Use of Soft Computing Methods for Catalyst Modeling

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Some critical issues in the application of quantum mechanics/molecular mechanics methods to the study of transition metal complexes

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Harnessing Organic Ligand Libraries for First-Principles Inorganic Discovery: Indium Phosphide Quantum Dot Precursor Design Strategies

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Exchange Spin Coupling from Gaussian Process Regression

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Quantitative estimation of uncertainties from wavefunction diagnostics

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Computational methods for training set selection and error assessment applied to catalyst design: guidelines for deciding which reactions to run first and which to run next

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Bioinspired Design and Computational Prediction of Iron Complexes with Pendant Amines for the Production of Methanol from CO2 and H2

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Mapping the Ultrafast Changes of Continuous Shape Measures in Photoexcited Spin Crossover Complexes without Long-Range Order

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Assessment of Tuned Range Separated Exchange Functionals for Spectroscopies and Properties of Uranium Complexes

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Rational Density Functional Selection Using Game Theory

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CNDO-S2: a new semiempirical SCF MO method for transition metal organometallics

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Control of C–H Bond Activation by Mo-Oxo Complexes: pKa or Bond Dissociation Free Energy (BDFE)?

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Interactive-quantum-chemical-descriptors enabling accurate prediction of an activation energy through machine learning

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Structural analysis of the coordination of dinitrogen to transition metal complexes

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

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Insights into Multi-Objective Design of Metal–Organic Frameworks

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Hammett neural networks: prediction of frontier orbital energies of tungsten–benzylidyne photoredox complexes

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Transition State Force Field for the Asymmetric Redox-Relay Heck Reaction

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Design of Electroceramic Materials Using Artificial Neural Networks and Multiobjective Evolutionary Algorithms

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Accelerating the search for global minima on potential energy surfaces using machine learning

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Structural systematics. Part 4. Conformations of the diphosphine ligands in M 2 (µ-Ph 2 PCH 2 PPh 2 ) and M(Ph 2 PCH 2 CH 2 PPh 2 ) complexes

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Adding Value to Crystallographically-Derived Knowledge Bases

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Non-empirical, low-cost recovery of exact conditions with model-Hamiltonian inspired expressions in jmDFT

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Data mining for materials design: A computational study of single molecule magnet

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Extension of the PM3 Method on s,p,d Basis. Test Calculations on Organochromium Compounds

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Predicting Structures of Ru-Centered Dyes: A Computational Screening Tool

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Computational Design Principles of Two-Center First-Row Transition Metal Oxide Oxygen Evolution Catalysts

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Statistical and Numerical Methods of Data Analysis

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Prediction of catalytic activities of bis(imino)pyridine metal complexes by machine learning

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De NovoStructural Prediction of Transition Metal Complexes: Application to Technetium

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Integration of Ligand Field Molecular Mechanics in Tinker

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Local Coordination versus Overall Topology in Crystal Structures: Deriving Knowledge from Crystallographic Databases

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Oxidation-Potential Tuning of Tungsten–Alkylidyne Complexes over a 2 V Range

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In Silico Design of Metal Organic Frameworks with Enhanced CO2 Separation Performances: Role of Metal Sites

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Automated oxidation-state assignment for metal sites in coordination complexes in the Cambridge Structural Database

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Comparison of Single- And Multiobjective Design of Experiment in Combinatorial Chemistry for the Selective Dehydrogenation of Propane

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A modified INDO-MO study of electronic spectra of open-shell transition metal complexes

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Protein sequence threading, the alignment problem, and a two-step strategy

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De novo prediction of ground state multiplicity and structural isomerism for transition metal complexes

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Spin Crossover in a Hexaamineiron(II) Complex: Experimental Confirmation of a Computational Prediction

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Bio-mimetic self-assembled computationally designed catalysts of Mo and W for hydrogenation of CO 2 /dehydrogenation of HCOOH inspired by the active site of formate dehydrogenase

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Quantitative estimation of uncertainties from wavefunction diagnostics

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Understanding the Steric Control of Stereoselective Olefin Binding in Cyclopentadienyl Complexes of Rhenium: An Application of de Novo Ligand Design

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Mapping free energy regimes in electrocatalytic reductions to screen transition metal-based catalysts

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Simple Automatized Tool for Exchange–Correlation Functional Fitting

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Computational Analysis of Proton-Coupled Electron Transfer in Hydrotris(triazolyl)borate Mid–Late 3d and 4d Transition Metal Complexes

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ML4Chem: A Machine Learning Package for Chemistry and Materials SciencePreprint

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Application of indo method to calculation of electronic structure and electronic spectra of transition-metal complexes

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Electronic Structure of Isolated Molecules

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SELFIES and the future of molecular string representations

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Beyond conventional structures: emerging complex metal oxides for efficient oxygen and hydrogen electrocatalysis

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Machine Learning-Assisted Low-Dimensional Electrocatalysts Design for Hydrogen Evolution Reaction

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From Characterization to Discovery: Artificial Intelligence, Machine Learning and High-Throughput Experiments for Heterogeneous Catalyst Design

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The 2022 solar fuels roadmap

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Discovering metal complexes in vast chemical spaces

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Making machine learning a useful tool in the accelerated discovery of transition metal complexes

Kulik, H. J. (2019) · Wiley Interdisciplinary Reviews Computational Molecular Science · doi:10.1002/wcms.1439 · Cited by 49

Toward AI/ML-assisted discovery of transition metal complexes

Jin, H., & Merz, K. M. (2024) · Annual reports in computational chemistry · doi:10.1016/bs.arcc.2024.10.003 · Cited by 5

Data-Driven Mapping of Inorganic Chemical Space for the Design of Transition Metal Complexes and Metal-Organic Frameworks

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Navigating Transition-Metal Chemical Space: Artificial Intelligence for First-Principles Design

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