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 2021-11-01 to 2025-11-01.)

Article	Citations
Transition Moments for STEOM-CCSD with Core Triples	260
New Local Explorations of the Unitary Coupled Cluster Energy Landscape	231
A General Nonbonded Force Field Based on Accurate Quantum Mechanics Calculations for Elements H–La and Hf–Rn	228
Pothos: A Python Package for Polymer Chain Orientation and Microstructure Evolution Monitoring	206
Improving the Efficiency of Variationally Enhanced Sampling with Wavelet-Based Bias Potentials	199
Molecular Dynamics of Artificially Pair-Decoupled Systems: An Accurate Tool for Investigating the Importance of Intramolecular Couplings	177
Accurate Prediction for Protein–Peptide Binding Based on High-Temperature Molecular Dynamics Simulations	157
Hierarchical Machine Learning of Low-Resolution Coarse-Grained Free Energy Potentials	147
Chiral Spectroscopy of Bulk Systems with Propagated Localized Orbitals	130
Dual-Level Parametrically Managed Neural Network Method for Learning a Potential Energy Surface for Efficient Dynamics	123
Analytical Form of the Fluorescence Correlation Spectroscopy Autocorrelation Function in Chemically Reactive Systems	122
The Dynamic Diversity and Invariance of Ab Initio Water	119
Extrapolation Techniques in Database Construction for Machine-Learning Potentials: Achieving Subchemical Accuracy in Sampling Conformal Funnels in Catalytic Processes	116
BioStructNet: Structure-Based Network with Transfer Learning for Predicting Biocatalyst Functions	105
Residue–Residue Contact Changes during Functional Processes Define Allosteric Communication Pathways	101
From Chemical Drawing to Electronic Properties of Semiconducting Polymers in Bulk: A Tool for Chemical Discovery	97
Operator Formalism for Noncollinear Functionals in the Multicollinear Approach	94
Novel Computational Chemistry Infrastructure for Simulating Astatide in Water: From Basis Sets to Force Fields Using Particle Swarm Optimization	90
modXNA: A Modular Approach to Parametrization of Modified Nucleic Acids for Use with Amber Force Fields	89
Quantum Deep Descriptor: Physically Informed Transfer Learning from Small Molecules to Polymers	87
Exploring Biomolecular Conformational Dynamics with Polarizable Force Field AMOEBA and Enhanced Sampling Method Milestoning	85
Modeling the Fluorescence Quantum Yields of Aromatic Compounds: Benchmarking the Machinery to Compute Intersystem Crossing Rates	84
Efficient Composite Infrared Spectroscopy: Combining the Double-Harmonic Approximation with Machine Learning Potentials	79
Gaussian and Non-Gaussian Solvent Density Fluctuations within Solute Cavities in a Water-like Solvent	79
Symmetry Breaking Slows Convergence of the ADAPT Variational Quantum Eigensolver	78

Polymer-Unit Graph: Advancing Interpretability in Graph Neural Network Machine Learning for Organic Polymer Semiconductor Materials	73
Good Vibrations: Calculating Excited-State Frequencies Using Ground-State Self-Consistent Field Models	70
Accurate and Rapid Prediction of Protein pK_a: Protein Language Models Reveal the Sequence–pK_a Relationship	70
Physical Prior Mean-Driven Bayesian Committee Molecular Dynamics (BCMD): From Born–Oppenheimer Dynamics to Curvature-Guided Non-Adiabatic Dynamics	70
Extending Non-Perturbative Simulation Techniques for Open-Quantum Systems to Excited-State Proton Transfer and Ultrafast Non-Adiabatic Dynamics	67
Accurate Predictions of Molecular Properties of Proteins via Graph Neural Networks and Transfer Learning	66
Double-Hybrid Density Functional Theory for Core Excitations: Theory and Benchmark Calculations	65
Integrating Solvent Effects into the Prediction of Kinetic Constants Using a COSMO-Based Equation of State	64
From Molecules to Devices: A Multiscale Approach to Evaluating Organic Photovoltaics	63
Targeted Transferable Machine-Learned Potential for Linear Alkanes Trained on C₁₄H₃₀ and Tested for C₄H₁₀ to C₃₀H₆₂	62
Spin Dynamics of Radical Pairs Using the Stochastic Schrödinger Equation in MolSpin	62
New Framework for Computing a General Local Self-Diffusion Coefficient Using Statistical Mechanics	62
Issue Publication Information	61
Issue Editorial Masthead	60
Issue Publication Information	60
Issue Editorial Masthead	59
Issue Editorial Masthead	59
Scaling Graph Neural Networks to Large Proteins	58
Hydrogen, Oxygen, and Lead Adsorbates on Al₁₃Co₄(100): Accurate Potential Energy Surfaces at Low Computational Cost by Machine Learning and DFT-Based Data	58
Allosteric Communication Mediated by Protein Contact Clusters: A Dynamical Model	58
Metallicious: Automated Force-Field Parameterization of Covalently Bound Metals for Supramolecular Structures	58
On Computing Equilibrium Binding Constants for Protein–Protein Association in Membranes	57
Characterization of the Coordination and Solvation Dynamics of Solvated Systems─Implications for the Analysis of Molecular Interactions in Solutions and Pure H₂O	56
Assessing Nonbonded Aggregates Populations: Application to the Concentration-Dependent IR O–H Band of Phenol	55
Computational Approach to Phosphor-Sensitized Fluorescence Based on Monomer Transition Densities	54
First-Principles Simulations of Molecular Optoelectronic Materials: Elementary Excitations and Spatiotemporal Dynamics	54
Many-Body Perturbation Theory with Localized Orbitals: Accounting for Localization Diagrams as Integral Dressing	54
Enabling Fortran Standard Parallelism in GAMESS for Accelerated Quantum Chemistry Calculations	53
Enhanced Twist-Averaging Technique for Magnetic Metals: Applications Using Quantum Monte Carlo	53
On Sampling Minimum Energy Path	53
Local Resampling Trick for Focused Molecular Dynamics	53