OOIR: Observatory of International Research

Papers

(The H4-Index of Journal of Chemical Theory and Computation is 51. 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 2021-06-01 to 2025-06-01.)

Article	Citations
Spin Dynamics of Radical Pairs Using the Stochastic Schrödinger Equation in MolSpin	1588
Analytical Form of the Fluorescence Correlation Spectroscopy Autocorrelation Function in Chemically Reactive Systems	1154
Generation of Quantum Configurational Ensembles Using Approximate Potentials	347
Addressing Surface Effects at the Particle-Continuum Interface in a Molecular Dynamics and Finite Elements Coupled Multiscale Simulation Technique	257
Gaussian and Non-Gaussian Solvent Density Fluctuations within Solute Cavities in a Water-like Solvent	217
Transition Moments for STEOM-CCSD with Core Triples	197
Redfield Propagation of Photoinduced Electron Transfer Reactions in Vacuum and Solution	167
The Dynamic Diversity and Invariance of Ab Initio Water	163
Symmetry Breaking Slows Convergence of the ADAPT Variational Quantum Eigensolver	159
Exactly Fragment Additive Breakdown of Polarization for Energy Decomposition Analysis Based on the Self-Consistent Field for Molecular Interactions	136
Issue Editorial Masthead	131
Improving the Efficiency of Variationally Enhanced Sampling with Wavelet-Based Bias Potentials	129
Hydrogen, Oxygen, and Lead Adsorbates on Al₁₃Co₄(100): Accurate Potential Energy Surfaces at Low Computational Cost by Machine Learning and DFT-Based Data	128
Issue Publication Information	119
Allosteric Communication Mediated by Protein Contact Clusters: A Dynamical Model	110
Issue Publication Information	104
A General Nonbonded Force Field Based on Accurate Quantum Mechanics Calculations for Elements H–La and Hf–Rn	103
Chiral Spectroscopy of Bulk Systems with Propagated Localized Orbitals	99
Importance of Anion−π Interactions in RNA GAAA and GGAG Tetraloops: A Combined MD and QM Study	97
Pothos: A Python Package for Polymer Chain Orientation and Microstructure Evolution Monitoring	95
Implicit Solvent with Explicit Ions Generalized Born Model in Molecular Dynamics: Application to DNA	95
Novel Computational Chemistry Infrastructure for Simulating Astatide in Water: From Basis Sets to Force Fields Using Particle Swarm Optimization	94
Issue Editorial Masthead	92
Dual-Level Parametrically Managed Neural Network Method for Learning a Potential Energy Surface for Efficient Dynamics	90
Encapsulation of a Water Molecule inside C₆₀ Fullerene: The Impact of Confinement on Quantum Features	86

Issue Editorial Masthead	84
Integrating Solvent Effects into the Prediction of Kinetic Constants Using a COSMO-Based Equation of State	83
First-Principles Simulations of Molecular Optoelectronic Materials: Elementary Excitations and Spatiotemporal Dynamics	79
Accurate and Rapid Prediction of Protein pK_a: Protein Language Models Reveal the Sequence–pK_a Relationship	72
Extending Non-Perturbative Simulation Techniques for Open-Quantum Systems to Excited-State Proton Transfer and Ultrafast Non-Adiabatic Dynamics	72
Exploring Biomolecular Conformational Dynamics with Polarizable Force Field AMOEBA and Enhanced Sampling Method Milestoning	69
Accurate Prediction for Protein–Peptide Binding Based on High-Temperature Molecular Dynamics Simulations	66
NMR Indirect Spin–Spin Coupling Constants in a Modern Quasi-Relativistic Density Functional Framework	66
Scaling Graph Neural Networks to Large Proteins	65
Accurate Computation of Thermodynamic Activation Parameters in the Chorismate Mutase Reaction from Empirical Valence Bond Simulations	63
Benchmarking Aspects of Ab Initio Fragment Models for Accurate Excimer Potential Energy Surfaces	63
Good Vibrations: Calculating Excited-State Frequencies Using Ground-State Self-Consistent Field Models	62
Reinforcement Learning Configuration Interaction	62
GROMACS Stochastic Dynamics and BAOAB Are Equivalent Configurational Sampling Algorithms	60
Staggered Mesh Method for Correlation Energy Calculations of Solids: Second-Order Møller–Plesset Perturbation Theory	58
Assessing Nonbonded Aggregates Populations: Application to the Concentration-Dependent IR O–H Band of Phenol	57
New Local Explorations of the Unitary Coupled Cluster Energy Landscape	57
On Computing Equilibrium Binding Constants for Protein–Protein Association in Membranes	57
Double-Hybrid Density Functional Theory for Core Excitations: Theory and Benchmark Calculations	56
Characterization of the Coordination and Solvation Dynamics of Solvated Systems─Implications for the Analysis of Molecular Interactions in Solutions and Pure H₂O	55
Molecular Dynamics of Artificially Pair-Decoupled Systems: An Accurate Tool for Investigating the Importance of Intramolecular Couplings	55
Modeling the Fluorescence Quantum Yields of Aromatic Compounds: Benchmarking the Machinery to Compute Intersystem Crossing Rates	55
Theoretical Development of the Interaction-Asymptotic Region Decomposition Method for Tetratomic Reactive Scattering	54
Learning Collective Variables with Synthetic Data Augmentation through Physics-Inspired Geodesic Interpolation	53
Polymer-Unit Graph: Advancing Interpretability in Graph Neural Network Machine Learning for Organic Polymer Semiconductor Materials	52
Accurate Predictions of Molecular Properties of Proteins via Graph Neural Networks and Transfer Learning	52
Residue–Residue Contact Changes during Functional Processes Define Allosteric Communication Pathways	51