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 2021-05-01 to 2025-05-01.)

Article	Citations
Single and Multi-Hop Question-Answering Datasets for Reticular Chemistry with GPT-4-Turbo	1483
From Chemical Drawing to Electronic Properties of Semiconducting Polymers in Bulk: A Tool for Chemical Discovery	1105
Spin Dynamics of Radical Pairs Using the Stochastic Schrödinger Equation in MolSpin	340
Rank-Reduced Equation-of-Motion Coupled Cluster Triples: an Accurate and Affordable Way of Calculating Electronic Excitation Energies	246
On the Validity of Constant pH Simulations	204
Metallicious: Automated Force-Field Parameterization of Covalently Bound Metals for Supramolecular Structures	189
Analytical Form of the Fluorescence Correlation Spectroscopy Autocorrelation Function in Chemically Reactive Systems	157
Generation of Quantum Configurational Ensembles Using Approximate Potentials	155
Addressing Surface Effects at the Particle-Continuum Interface in a Molecular Dynamics and Finite Elements Coupled Multiscale Simulation Technique	149
Gaussian and Non-Gaussian Solvent Density Fluctuations within Solute Cavities in a Water-like Solvent	131
From Molecules to Devices: A Multiscale Approach to Evaluating Organic Photovoltaics	126
Validation of a Coarse-Grained Martini 3 Model for Molecular Oxygen	122
Transition Moments for STEOM-CCSD with Core Triples	117
Redfield Propagation of Photoinduced Electron Transfer Reactions in Vacuum and Solution	116
Harnessing Deep Learning for Optimization of Lennard-Jones Parameters for the Polarizable Classical Drude Oscillator Force Field	106
The Dynamic Diversity and Invariance of Ab Initio Water	103
Molecular Dynamics of Artificially Pair-Decoupled Systems: An Accurate Tool for Investigating the Importance of Intramolecular Couplings	101
Symmetry Breaking Slows Convergence of the ADAPT Variational Quantum Eigensolver	96
Exactly Fragment Additive Breakdown of Polarization for Energy Decomposition Analysis Based on the Self-Consistent Field for Molecular Interactions	92
Highly Accurate Many-Body Potentials for Simulations of N₂O₅ in Water: Benchmarks, Development, and Validation	91
Issue Editorial Masthead	90
Enhanced Twist-Averaging Technique for Magnetic Metals: Applications Using Quantum Monte Carlo	88
Computing Rates and Understanding Unbinding Mechanisms in Host–Guest Systems	88
Hydrogen, Oxygen, and Lead Adsorbates on Al₁₃Co₄(100): Accurate Potential Energy Surfaces at Low Computational Cost by Machine Learning and DFT-Based Data	85
Improving the Efficiency of Variationally Enhanced Sampling with Wavelet-Based Bias Potentials	85

Local Resampling Trick for Focused Molecular Dynamics	83
Three-Center Tight-Binding Together with Multipolar Auxiliary Functions	82
Issue Publication Information	79
Allosteric Communication Mediated by Protein Contact Clusters: A Dynamical Model	77
On Sampling Minimum Energy Path	72
Many-Body Perturbation Theory with Localized Orbitals: Accounting for Localization Diagrams as Integral Dressing	68
Electronic Excitations in Crystalline Solids through the Maximum Overlap Method	68
Issue Publication Information	66
A General Nonbonded Force Field Based on Accurate Quantum Mechanics Calculations for Elements H–La and Hf–Rn	65
Hierarchical Machine Learning of Low-Resolution Coarse-Grained Free Energy Potentials	61
Chiral Spectroscopy of Bulk Systems with Propagated Localized Orbitals	61
Importance of Anion−π Interactions in RNA GAAA and GGAG Tetraloops: A Combined MD and QM Study	60
Pothos: A Python Package for Polymer Chain Orientation and Microstructure Evolution Monitoring	59
Frozen Natural Orbitals for the State-Averaged Driven Similarity Renormalization Group	58
Implicit Solvent with Explicit Ions Generalized Born Model in Molecular Dynamics: Application to DNA	58
modXNA: A Modular Approach to Parametrization of Modified Nucleic Acids for Use with Amber Force Fields	57
Novel Computational Chemistry Infrastructure for Simulating Astatide in Water: From Basis Sets to Force Fields Using Particle Swarm Optimization	57
Issue Editorial Masthead	56
Reducing Circuit Depth in Adaptive Variational Quantum Algorithms via Effective Hamiltonian Theories	56
Computational Approach to Phosphor-Sensitized Fluorescence Based on Monomer Transition Densities	55
New Framework for Computing a General Local Self-Diffusion Coefficient Using Statistical Mechanics	55
Machine Learning Quantum Mechanical/Molecular Mechanical Potentials: Evaluating Transferability in Dihydrofolate Reductase-Catalyzed Reactions	53
Analyzing Lipid Membrane Defects via a Coarse-Grained to Triangulated Surface Map: The Role of Lipid Order and Local Curvature in Molecular Binding	53
Efficient Parameterization of Density Functional Tight-Binding for 5f-Elements: A Th–O Case Study	52
Reverse Nonequilibrium Molecular Dynamics Simulations of a Melt of Kremer-Grest Type Model under Fast Shear	52
Quantum Deep Descriptor: Physically Informed Transfer Learning from Small Molecules to Polymers	51
Dual-Level Parametrically Managed Neural Network Method for Learning a Potential Energy Surface for Efficient Dynamics	51