OOIR: Observatory of International Research

Papers

(The H4-Index of Journal of Chemical Theory and Computation is 54. 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 2022-06-01 to 2026-06-01.)

Article	Citations
Pothos: A Python Package for Polymer Chain Orientation and Microstructure Evolution Monitoring	324
Molecular Dynamics of Artificially Pair-Decoupled Systems: An Accurate Tool for Investigating the Importance of Intramolecular Couplings	309
Issue Publication Information	294
Issue Publication Information	271
Issue Editorial Masthead	244
Rank-Reduced Equation-of-Motion Coupled Cluster Triples: an Accurate and Affordable Way of Calculating Electronic Excitation Energies	183
Targeted Transferable Machine-Learned Potential for Linear Alkanes Trained on C₁₄H₃₀ and Tested for C₄H₁₀ to C₃₀H₆₂	166
Reverse Nonequilibrium Molecular Dynamics Simulations of a Melt of Kremer-Grest Type Model under Fast Shear	165
Redfield Propagation of Photoinduced Electron Transfer Reactions in Vacuum and Solution	159
Frozen Natural Orbitals for the State-Averaged Driven Similarity Renormalization Group	156
Analytical Form of the Fluorescence Correlation Spectroscopy Autocorrelation Function in Chemically Reactive Systems	131
On Sampling Minimum Energy Path	122
Computational Approach to Phosphor-Sensitized Fluorescence Based on Monomer Transition Densities	113
Enabling Fortran Standard Parallelism in GAMESS for Accelerated Quantum Chemistry Calculations	109
First-Principles Simulations of Molecular Optoelectronic Materials: Elementary Excitations and Spatiotemporal Dynamics	109
Local Resampling Trick for Focused Molecular Dynamics	101
Enhanced Twist-Averaging Technique for Magnetic Metals: Applications Using Quantum Monte Carlo	97
Impact of Derivative Observations on Gaussian Process Machine Learning Potentials: A Direct Comparison of Three Modeling Approaches	91
A Unified Computational Framework for Polymer Self-Consistent Field and Density-Functional Theories	89
Metallicious : Automated Force-Field Parameterization of Covalently Bound Metals for Supramolecular Structures	88
From Chemical Drawing to Electronic Properties of Semiconducting Polymers in Bulk: A Tool for Chemical Discovery	87
Efficient Composite Infrared Spectroscopy: Combining the Double-Harmonic Approximation with Machine Learning Potentials	84
WaveMixings.jl: A Julia Package for Computing Time-Resolved Nonlinear Electronic Spectra from on-the-Fly Quasi-Classical Trajectories	83
Issue Editorial Masthead	82
Scaling Graph Neural Networks to Large Proteins	81

New Framework for Computing a General Local Self-Diffusion Coefficient Using Statistical Mechanics	79
Extending Non-Perturbative Simulation Techniques for Open-Quantum Systems to Excited-State Proton Transfer and Ultrafast Non-Adiabatic Dynamics	79
New Local Explorations of the Unitary Coupled Cluster Energy Landscape	78
Efficient Parameterization of Density Functional Tight-Binding for 5f-Elements: A Th–O Case Study	78
GROMACS Stochastic Dynamics and BAOAB Are Equivalent Configurational Sampling Algorithms	77
Hierarchical Machine Learning of Low-Resolution Coarse-Grained Free Energy Potentials	77
The Effective Fragment Molecular Orbital Method: Achieving High Scalability and Accuracy for Large Systems	77
Double-Hybrid Density Functional Theory for Core Excitations: Theory and Benchmark Calculations	72
Transition Moments for STEOM-CCSD with Core Triples	72
Accurate and Rapid Prediction of Protein p K _a : Protein Language Models Reveal the Sequence–p K	70
From Molecules to Devices: A Multiscale Approach to Evaluating Organic Photovoltaics	69
Learning Collective Variables with Synthetic Data Augmentation through Physics-Inspired Geodesic Interpolation	68
The Interplay of Pauli Repulsion, Electrostatics, and Field Inhomogeneity for Blueshifting and Redshifting Vibrational Probe Molecules	68
Molecular Resonance Identification in Complex Absorbing Potentials via Integrated Quantum Computing and High-Throughput Computing	68
Novel Computational Chemistry Infrastructure for Simulating Astatide in Water: From Basis Sets to Force Fields Using Particle Swarm Optimization	66
Accurate Predictions of Molecular Properties of Proteins via Graph Neural Networks and Transfer Learning	66
Hydrogen, Oxygen, and Lead Adsorbates on Al₁₃Co₄(100): Accurate Potential Energy Surfaces at Low Computational Cost by Machine Learning and DFT-Based Data	64
Permutationally Invariant Fourier Series for Accurate and Robust Data-Driven Many-Body Potentials	64
Global Optimization of Large Molecular Systems Using Rigid-Body Chain Stochastic Surface Walking	64
Spin Dynamics of Radical Pairs Using the Stochastic Schrödinger Equation in MolSpin	64
Accurate Computation of Thermodynamic Activation Parameters in the Chorismate Mutase Reaction from Empirical Valence Bond Simulations	62
Gaussian and Non-Gaussian Solvent Density Fluctuations within Solute Cavities in a Water-like Solvent	62
Single and Multi-Hop Question-Answering Datasets for Reticular Chemistry with GPT-4-Turbo	61
Dual-Level Parametrically Managed Neural Network Method for Learning a Potential Energy Surface for Efficient Dynamics	60
Theoretical Development of the Interaction-Asymptotic Region Decomposition Method for Tetratomic Reactive Scattering	59
Exploring Biomolecular Conformational Dynamics with Polarizable Force Field AMOEBA and Enhanced Sampling Method Milestoning	58
Orbital Optimization and Neural-Network-Assisted Configuration Interaction Calculations of Rydberg States	57
The Dynamic Diversity and Invariance of Ab Initio Water	57
Evaluation of protein–RNA Docking Web Servers for Template-Free Docking and Comparison with the AlphaFold Server	55
Physical Prior Mean-Driven Bayesian Committee Molecular Dynamics (BCMD): From Born–Oppenheimer Dynamics to Curvature-Guided Non-Adiabatic Dynamics	54
Accurate Prediction for Protein–Peptide Binding Based on High-Temperature Molecular Dynamics Simulations	54
Operator Formalism for Noncollinear Functionals in the Multicollinear Approach	54