OOIR: Observatory of International Research

Papers

(The H4-Index of Journal of Chemical Theory and Computation is 52. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2021-04-01 to 2025-04-01.)

Article	Citations
Issue Publication Information	1401
Issue Editorial Masthead	1057
Issue Publication Information	331
Constrained Nuclear-Electronic Orbital Transition State Theory Using Energy Surfaces with Nuclear Quantum Effects	238
Correction to “AMOEBA Polarizable Force Field for Molecular Dynamics Simulations of Glyme Solvents”	185
Machine Learning Quantum Mechanical/Molecular Mechanical Potentials: Evaluating Transferability in Dihydrofolate Reductase-Catalyzed Reactions	175
Correction to “The Localized Active Space Method with Unitary Selective Coupled Cluster”	149
Tight Binding Simulation of the MgO and Mg(OH)₂ Hydration and Carbonation Processes	147
Acceleration with Interpretability: A Surrogate Model-Based Collective Variable for Enhanced Sampling	143
Scaling Graph Neural Networks to Large Proteins	119
Negative Ion Conversion by Neutral Carbon Atoms Grazing Scattering from the KI(100) Surface	117
Simulating Non-Markovian Quantum Dynamics on NISQ Computers Using the Hierarchical Equations of Motion	113
Enhanced Sampling with Suboptimal Collective Variables: Reconciling Accuracy and Convergence Speed	112
A General Nonbonded Force Field Based on Accurate Quantum Mechanics Calculations for Elements H–La and Hf–Rn	109
Broadening the Scope of Neural Network Potentials through Direct Inclusion of Additional Molecular Attributes	102
Tucker Tensor Approach for Accelerating Fock Exchange Computations in a Real-Space Finite-Element Discretization of Generalized Kohn–Sham Density Functional Theory	99
Bridging the Gap between Transformer-Based Neural Networks and Tensor Networks for Quantum Chemistry	98
Renormalized Internally Contracted Multireference Coupled Cluster with Perturbative Triples	98
Quantum Control of Resonance Lifetimes in Molecular Photodissociation with Intense Laser Fields	96
Dual-Level Parametrically Managed Neural Network Method for Learning a Potential Energy Surface for Efficient Dynamics	88
Effective Electron-Vibration Coupling by Ab Initio Methods	88
Computational Approach to Phosphor-Sensitized Fluorescence Based on Monomer Transition Densities	87
Thermodynamic Interpolation: A Generative Approach to Molecular Thermodynamics and Kinetics	85
Linear-Scaling Local Natural Orbital-Based Full Triples Treatment in Coupled-Cluster Theory	84
Significance of Energy Conservation in Coupled-Trajectory Approaches to Nonadiabatic Dynamics	82

Removing Thermostat Distortions of Protein Dynamics in Constant-Temperature Molecular Dynamics Simulations	81
Super High-Throughput Screening of Enzyme Variants by Spectral Graph Convolutional Neural Networks	81
MDexciteR: Enhanced Sampling Molecular Dynamics by Excited Normal Modes or Principal Components Obtained from Experiments	80
Hydrogen, Oxygen, and Lead Adsorbates on Al₁₃Co₄(100): Accurate Potential Energy Surfaces at Low Computational Cost by Machine Learning and DFT-Based Data	78
Minimizing Redundancy and Data Requirements of Machine Learning Potential: A Case Study in Interface Combustion	76
Improving the Efficiency of Variationally Enhanced Sampling with Wavelet-Based Bias Potentials	73
Automated QM/MM Screening of Rhodopsin Variants with Enhanced Fluorescence	72
Allosteric Communication Mediated by Protein Contact Clusters: A Dynamical Model	71
Reverse Nonequilibrium Molecular Dynamics Simulations of a Melt of Kremer-Grest Type Model under Fast Shear	68
Implementation of Nuclear Velocity Perturbation and Magnetic Field Perturbation Theory in CP2K and Their Application to Vibrational Circular Dichroism	65
Electrostatics as a Guiding Principle in Understanding and Designing Enzymes	65
Issue Publication Information	64
Issue Publication Information	61
Issue Editorial Masthead	58
Integrating Solvent Effects into the Prediction of Kinetic Constants Using a COSMO-Based Equation of State	58
Accurate Computation of Thermodynamic Activation Parameters in the Chorismate Mutase Reaction from Empirical Valence Bond Simulations	57
Accurate Ionization Potentials, Electron Affinities, and Band Gaps from the ωLH22t Range-Separated Local Hybrid Functional: No Tuning Required	57
General Charge Transfer Dipole Model for AMOEBA-Like Force Fields	57
Dielectric Properties of Nanoconfined Water from Ab Initio Thermopotentiostat Molecular Dynamics	55
Automated Exploration of Reaction Networks and Mechanisms Based on Metadynamics Nanoreactor Simulations	55
Hierarchical Machine Learning of Low-Resolution Coarse-Grained Free Energy Potentials	55
Going beyond the Computational Tool: Fermi Potential from DFT as an Electron (De)Localization Descriptor for Correlated Wave Functions	55
Accurate and Rapid Prediction of Protein pK_a: Protein Language Models Reveal the Sequence–pK_a Relationship	54
Fixed- and Partial-Node Approximations in Slater Determinant Space for Molecules	53
Development of the Quantum-Inspired SIBFA Many-Body Polarizable Force Field: Enabling Condensed-Phase Molecular Dynamics Simulations	53
Improved CPS and CBS Extrapolation of PNO-CCSD(T) Energies: The MOBH35 and ISOL24 Data Sets	52
Issue Publication Information	52