OOIR: Observatory of International Research

Papers

(The H4-Index of Journal of Chemical Theory and Computation is 53. 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 2022-01-01 to 2026-01-01.)

Article	Citations
New Local Explorations of the Unitary Coupled Cluster Energy Landscape	290
A General Nonbonded Force Field Based on Accurate Quantum Mechanics Calculations for Elements H–La and Hf–Rn	256
Pothos: A Python Package for Polymer Chain Orientation and Microstructure Evolution Monitoring	254
Improving the Efficiency of Variationally Enhanced Sampling with Wavelet-Based Bias Potentials	236
Molecular Dynamics of Artificially Pair-Decoupled Systems: An Accurate Tool for Investigating the Importance of Intramolecular Couplings	223
Hierarchical Machine Learning of Low-Resolution Coarse-Grained Free Energy Potentials	197
Chiral Spectroscopy of Bulk Systems with Propagated Localized Orbitals	154
Dual-Level Parametrically Managed Neural Network Method for Learning a Potential Energy Surface for Efficient Dynamics	138
Reverse Nonequilibrium Molecular Dynamics Simulations of a Melt of Kremer-Grest Type Model under Fast Shear	133
Redfield Propagation of Photoinduced Electron Transfer Reactions in Vacuum and Solution	130
Analyzing Lipid Membrane Defects via a Coarse-Grained to Triangulated Surface Map: The Role of Lipid Order and Local Curvature in Molecular Binding	129
Frozen Natural Orbitals for the State-Averaged Driven Similarity Renormalization Group	127
Analytical Form of the Fluorescence Correlation Spectroscopy Autocorrelation Function in Chemically Reactive Systems	122
The Dynamic Diversity and Invariance of Ab Initio Water	120
Symmetry Breaking Slows Convergence of the ADAPT Variational Quantum Eigensolver	106
Physical Prior Mean-Driven Bayesian Committee Molecular Dynamics (BCMD): From Born–Oppenheimer Dynamics to Curvature-Guided Non-Adiabatic Dynamics	101
Integrating Solvent Effects into the Prediction of Kinetic Constants Using a COSMO-Based Equation of State	99
From Molecules to Devices: A Multiscale Approach to Evaluating Organic Photovoltaics	98
Issue Publication Information	95
Issue Publication Information	89
Issue Editorial Masthead	86
Issue Editorial Masthead	84
Issue Editorial Masthead	82
Hydrogen, Oxygen, and Lead Adsorbates on Al₁₃Co₄(100): Accurate Potential Energy Surfaces at Low Computational Cost by Machine Learning and DFT-Based Data	79
Scaling Graph Neural Networks to Large Proteins	78

Rank-Reduced Equation-of-Motion Coupled Cluster Triples: an Accurate and Affordable Way of Calculating Electronic Excitation Energies	75
Nuclear Quantum Effects Made Accessible: Local Density Fitting in Multicomponent Methods	74
Targeted Transferable Machine-Learned Potential for Linear Alkanes Trained on C₁₄H₃₀ and Tested for C₄H₁₀ to C₃₀H₆₂	73
Allosteric Communication Mediated by Protein Contact Clusters: A Dynamical Model	71
Many-Body Perturbation Theory with Localized Orbitals: Accounting for Localization Diagrams as Integral Dressing	70
First-Principles Simulations of Molecular Optoelectronic Materials: Elementary Excitations and Spatiotemporal Dynamics	70
Enabling Fortran Standard Parallelism in GAMESS for Accelerated Quantum Chemistry Calculations	70
Local Resampling Trick for Focused Molecular Dynamics	69
Enhanced Twist-Averaging Technique for Magnetic Metals: Applications Using Quantum Monte Carlo	68
Accurate Computation of Thermodynamic Activation Parameters in the Chorismate Mutase Reaction from Empirical Valence Bond Simulations	66
Impact of Derivative Observations on Gaussian Process Machine Learning Potentials: A Direct Comparison of Three Modeling Approaches	65
Unifying Charge-Flow Polarization Models	64
Reducing Circuit Depth in Adaptive Variational Quantum Algorithms via Effective Hamiltonian Theories	64
A Unified Computational Framework for Polymer Self-Consistent Field and Density-Functional Theories	63
On the Validity of Constant pH Simulations	63
Gaussian and Non-Gaussian Solvent Density Fluctuations within Solute Cavities in a Water-like Solvent	62
BioStructNet: Structure-Based Network with Transfer Learning for Predicting Biocatalyst Functions	61
Accurate and Rapid Prediction of Protein p K _a : Protein Language Models Reveal the Sequence–p K	61
Machine Learning Quantum Mechanical/Molecular Mechanical Potentials: Evaluating Transferability in Dihydrofolate Reductase-Catalyzed Reactions	60
Three-Center Tight-Binding Together with Multipolar Auxiliary Functions	60
Accurate Predictions of Molecular Properties of Proteins via Graph Neural Networks and Transfer Learning	60
Extrapolation Techniques in Database Construction for Machine-Learning Potentials: Achieving Subchemical Accuracy in Sampling Conformal Funnels in Catalytic Processes	58
Assessing Nonbonded Aggregates Populations: Application to the Concentration-Dependent IR O–H Band of Phenol	58
Characterization of the Coordination and Solvation Dynamics of Solvated Systems─Implications for the Analysis of Molecular Interactions in Solutions and Pure H₂O	57
On Computing Equilibrium Binding Constants for Protein–Protein Association in Membranes	56
On Sampling Minimum Energy Path	54
Dielectric Properties of Nanoconfined Water from Ab Initio Thermopotentiostat Molecular Dynamics	54
Computational Approach to Phosphor-Sensitized Fluorescence Based on Monomer Transition Densities	53
Learning Collective Variables with Synthetic Data Augmentation through Physics-Inspired Geodesic Interpolation	53