OOIR: Observatory of International Research

Papers

(The H4-Index of Journal of Chemical Theory and Computation is 56. 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 2022-08-01 to 2026-08-01.)

Article	Citations
Pothos: A Python Package for Polymer Chain Orientation and Microstructure Evolution Monitoring	354
Issue Publication Information	333
Molecular Dynamics of Artificially Pair-Decoupled Systems: An Accurate Tool for Investigating the Importance of Intramolecular Couplings	333
Issue Publication Information	292
Issue Editorial Masthead	269
Rank-Reduced Equation-of-Motion Coupled Cluster Triples: an Accurate and Affordable Way of Calculating Electronic Excitation Energies	210
Targeted Transferable Machine-Learned Potential for Linear Alkanes Trained on C₁₄H₃₀ and Tested for C₄H₁₀ to C₃₀H₆₂	182
Reverse Nonequilibrium Molecular Dynamics Simulations of a Melt of Kremer-Grest Type Model under Fast Shear	179
Redfield Propagation of Photoinduced Electron Transfer Reactions in Vacuum and Solution	169
Analytical Form of the Fluorescence Correlation Spectroscopy Autocorrelation Function in Chemically Reactive Systems	165
On Sampling Minimum Energy Path	128
First-Principles Simulations of Molecular Optoelectronic Materials: Elementary Excitations and Spatiotemporal Dynamics	123
Local Resampling Trick for Focused Molecular Dynamics	117
Enhanced Twist-Averaging Technique for Magnetic Metals: Applications Using Quantum Monte Carlo	115
Impact of Derivative Observations on Gaussian Process Machine Learning Potentials: A Direct Comparison of Three Modeling Approaches	110
A Unified Computational Framework for Polymer Self-Consistent Field and Density-Functional Theories	105
Metallicious : Automated Force-Field Parameterization of Covalently Bound Metals for Supramolecular Structures	98
Issue Editorial Masthead	95
New Local Explorations of the Unitary Coupled Cluster Energy Landscape	91
Extending Non-Perturbative Simulation Techniques for Open-Quantum Systems to Excited-State Proton Transfer and Ultrafast Non-Adiabatic Dynamics	91
Hierarchical Machine Learning of Low-Resolution Coarse-Grained Free Energy Potentials	90
From Molecules to Devices: A Multiscale Approach to Evaluating Organic Photovoltaics	89
Transition Moments for STEOM-CCSD with Core Triples	89
Double-Hybrid Density Functional Theory for Core Excitations: Theory and Benchmark Calculations	89
Molecular Resonance Identification in Complex Absorbing Potentials via Integrated Quantum Computing and High-Throughput Computing	87

Learning Collective Variables with Synthetic Data Augmentation through Physics-Inspired Geodesic Interpolation	85
The Interplay of Pauli Repulsion, Electrostatics, and Field Inhomogeneity for Blueshifting and Redshifting Vibrational Probe Molecules	85
Permutationally Invariant Fourier Series for Accurate and Robust Data-Driven Many-Body Potentials	83
Novel Computational Chemistry Infrastructure for Simulating Astatide in Water: From Basis Sets to Force Fields Using Particle Swarm Optimization	83
Global Optimization of Large Molecular Systems Using Rigid-Body Chain Stochastic Surface Walking	83
Single and Multi-Hop Question-Answering Datasets for Reticular Chemistry with GPT-4-Turbo	81
Exploring Biomolecular Conformational Dynamics with Polarizable Force Field AMOEBA and Enhanced Sampling Method Milestoning	80
Dual-Level Parametrically Managed Neural Network Method for Learning a Potential Energy Surface for Efficient Dynamics	80
The Dynamic Diversity and Invariance of Ab Initio Water	77
Orbital Optimization and Neural-Network-Assisted Configuration Interaction Calculations of Rydberg States	76
Physical Prior Mean-Driven Bayesian Committee Molecular Dynamics (BCMD): From Born–Oppenheimer Dynamics to Curvature-Guided Non-Adiabatic Dynamics	75
Evaluation of protein–RNA Docking Web Servers for Template-Free Docking and Comparison with the AlphaFold Server	75
Operator Formalism for Noncollinear Functionals in the Multicollinear Approach	74
MolCluster: An Unsupervised Framework for Multiscale Molecular Representations with Physically Consistent Resolution Control	73
Three-Center Tight-Binding Together with Multipolar Auxiliary Functions	73
Chiral Spectroscopy of Bulk Systems with Propagated Localized Orbitals	73
A General Stiffness-Scaling Framework for Accelerating Graph-Theoretical Kinetic Monte Carlo Simulations	71
A General Nonbonded Force Field Based on Accurate Quantum Mechanics Calculations for Elements H–La and Hf–Rn	70
Assessing Nonbonded Aggregates Populations: Application to the Concentration-Dependent IR O–H Band of Phenol	68
Semiclassical Multi-State Dynamics of High-Energy O + O ₂ Collisions: Influence of Electronic Excitation on Energy Relaxation	67
Exactly Fragment Additive Breakdown of Polarization for Energy Decomposition Analysis Based on the Self-Consistent Field for Molecular Interactions	67
Integrating Solvent Effects into the Prediction of Kinetic Constants Using a COSMO-Based Equation of State	66
Accelerating Coupled-Cluster Calculations with GPUs: An Implementation of the Density-Fitted CCSD(T) Approach for Heterogeneous Computing Architectures Using OpenMP Directives	66
Analyzing Lipid Membrane Defects via a Coarse-Grained to Triangulated Surface Map: The Role of Lipid Order and Local Curvature in Molecular Binding	65
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	62
Polymer-Unit Graph: Advancing Interpretability in Graph Neural Network Machine Learning for Organic Polymer Semiconductor Materials	59
All-Atom Biomolecular Simulation in the Exascale Era	58
Validation of a Coarse-Grained Martini 3 Model for Molecular Oxygen	58
modXNA: A Modular Approach to Parametrization of Modified Nucleic Acids for Use with Amber Force Fields	57
Frozen Natural Orbitals for the State-Averaged Driven Similarity Renormalization Group	57
Allosteric Communication Mediated by Protein Contact Clusters: A Dynamical Model	56
Benchmarking Aspects of Ab Initio Fragment Models for Accurate Excimer Potential Energy Surfaces	56