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 2022-05-01 to 2026-05-01.)

Article	Citations
Pothos: A Python Package for Polymer Chain Orientation and Microstructure Evolution Monitoring	315
Molecular Dynamics of Artificially Pair-Decoupled Systems: An Accurate Tool for Investigating the Importance of Intramolecular Couplings	299
Reverse Nonequilibrium Molecular Dynamics Simulations of a Melt of Kremer-Grest Type Model under Fast Shear	286
Redfield Propagation of Photoinduced Electron Transfer Reactions in Vacuum and Solution	263
Frozen Natural Orbitals for the State-Averaged Driven Similarity Renormalization Group	236
Analytical Form of the Fluorescence Correlation Spectroscopy Autocorrelation Function in Chemically Reactive Systems	176
Machine Learning Quantum Mechanical/Molecular Mechanical Potentials: Evaluating Transferability in Dihydrofolate Reductase-Catalyzed Reactions	159
Evaluation of protein–RNA Docking Web Servers for Template-Free Docking and Comparison with the AlphaFold Server	157
Orbital Optimization and Neural-Network-Assisted Configuration Interaction Calculations of Rydberg States	155
Benchmarking Aspects of Ab Initio Fragment Models for Accurate Excimer Potential Energy Surfaces	153
Strategy toward Kinase-Selective Drug Discovery	148
From Chemical Drawing to Electronic Properties of Semiconducting Polymers in Bulk: A Tool for Chemical Discovery	130
Metallicious : Automated Force-Field Parameterization of Covalently Bound Metals for Supramolecular Structures	123
WaveMixings.jl: A Julia Package for Computing Time-Resolved Nonlinear Electronic Spectra from on-the-Fly Quasi-Classical Trajectories	117
Scaling Graph Neural Networks to Large Proteins	108
Efficient Composite Infrared Spectroscopy: Combining the Double-Harmonic Approximation with Machine Learning Potentials	107
Issue Publication Information	103
Issue Publication Information	95
Issue Editorial Masthead	94
Rank-Reduced Equation-of-Motion Coupled Cluster Triples: an Accurate and Affordable Way of Calculating Electronic Excitation Energies	91
New Local Explorations of the Unitary Coupled Cluster Energy Landscape	86
Chemoton 2.0: Autonomous Exploration of Chemical Reaction Networks	85
Accurate Computation of Thermodynamic Activation Parameters in the Chorismate Mutase Reaction from Empirical Valence Bond Simulations	83
Polymer-Unit Graph: Advancing Interpretability in Graph Neural Network Machine Learning for Organic Polymer Semiconductor Materials	82
Accelerating Coupled-Cluster Calculations with GPUs: An Implementation of the Density-Fitted CCSD(T) Approach for Heterogeneous Computing Architectures Using OpenMP Directives	81

The Interplay of Pauli Repulsion, Electrostatics, and Field Inhomogeneity for Blueshifting and Redshifting Vibrational Probe Molecules	78
Physical Prior Mean-Driven Bayesian Committee Molecular Dynamics (BCMD): From Born–Oppenheimer Dynamics to Curvature-Guided Non-Adiabatic Dynamics	78
Global Optimization of Large Molecular Systems Using Rigid-Body Chain Stochastic Surface Walking	78
Hydrogen, Oxygen, and Lead Adsorbates on Al₁₃Co₄(100): Accurate Potential Energy Surfaces at Low Computational Cost by Machine Learning and DFT-Based Data	78
Computational Methods in Immunology and Vaccinology: Design and Development of Antibodies and Immunogens	77
Nuclear Quantum Effects Made Accessible: Local Density Fitting in Multicomponent Methods	75
Accurate Predictions of Molecular Properties of Proteins via Graph Neural Networks and Transfer Learning	75
Theoretical Development of the Interaction-Asymptotic Region Decomposition Method for Tetratomic Reactive Scattering	74
Dual-Level Parametrically Managed Neural Network Method for Learning a Potential Energy Surface for Efficient Dynamics	74
Single and Multi-Hop Question-Answering Datasets for Reticular Chemistry with GPT-4-Turbo	70
The Dynamic Diversity and Invariance of Ab Initio Water	69
Accurate Prediction for Protein–Peptide Binding Based on High-Temperature Molecular Dynamics Simulations	68
Exploring Biomolecular Conformational Dynamics with Polarizable Force Field AMOEBA and Enhanced Sampling Method Milestoning	68
Gaussian and Non-Gaussian Solvent Density Fluctuations within Solute Cavities in a Water-like Solvent	67
Novel Computational Chemistry Infrastructure for Simulating Astatide in Water: From Basis Sets to Force Fields Using Particle Swarm Optimization	64
Permutationally Invariant Fourier Series for Accurate and Robust Data-Driven Many-Body Potentials	64
Spin Dynamics of Radical Pairs Using the Stochastic Schrödinger Equation in MolSpin	64
Modeling the Fluorescence Quantum Yields of Aromatic Compounds: Benchmarking the Machinery to Compute Intersystem Crossing Rates	63
Dielectric Properties of Nanoconfined Water from Ab Initio Thermopotentiostat Molecular Dynamics	61
Operator Formalism for Noncollinear Functionals in the Multicollinear Approach	61
Extrapolation Techniques in Database Construction for Machine-Learning Potentials: Achieving Subchemical Accuracy in Sampling Conformal Funnels in Catalytic Processes	61
Symmetry Breaking Slows Convergence of the ADAPT Variational Quantum Eigensolver	61
Chiral Spectroscopy of Bulk Systems with Propagated Localized Orbitals	61
Learning Collective Variables with Synthetic Data Augmentation through Physics-Inspired Geodesic Interpolation	59
Reducing Circuit Depth in Adaptive Variational Quantum Algorithms via Effective Hamiltonian Theories	57
modXNA: A Modular Approach to Parametrization of Modified Nucleic Acids for Use with Amber Force Fields	56
Implicit Solvent with Explicit Ions Generalized Born Model in Molecular Dynamics: Application to DNA	56
First-Principles Simulations of Molecular Optoelectronic Materials: Elementary Excitations and Spatiotemporal Dynamics	56
Enabling Fortran Standard Parallelism in GAMESS for Accelerated Quantum Chemistry Calculations	55
Enhanced Twist-Averaging Technique for Magnetic Metals: Applications Using Quantum Monte Carlo	54
Local Resampling Trick for Focused Molecular Dynamics	54