OOIR: Observatory of International Research

Papers

(The H4-Index of Journal of Chemical Theory and Computation is 52. 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 2021-08-01 to 2025-08-01.)

Article	Citations
Generation of Quantum Configurational Ensembles Using Approximate Potentials	1787
Transition Moments for STEOM-CCSD with Core Triples	253
Redfield Propagation of Photoinduced Electron Transfer Reactions in Vacuum and Solution	224
The Dynamic Diversity and Invariance of Ab Initio Water	197
A General Nonbonded Force Field Based on Accurate Quantum Mechanics Calculations for Elements H–La and Hf–Rn	196
Chiral Spectroscopy of Bulk Systems with Propagated Localized Orbitals	177
Importance of Anion−π Interactions in RNA GAAA and GGAG Tetraloops: A Combined MD and QM Study	161
Pothos: A Python Package for Polymer Chain Orientation and Microstructure Evolution Monitoring	143
Implicit Solvent with Explicit Ions Generalized Born Model in Molecular Dynamics: Application to DNA	141
Novel Computational Chemistry Infrastructure for Simulating Astatide in Water: From Basis Sets to Force Fields Using Particle Swarm Optimization	137
Strategy toward Kinase-Selective Drug Discovery	122
All-Atom Biomolecular Simulation in the Exascale Era	115
Characterization of the Coordination and Solvation Dynamics of Solvated Systems─Implications for the Analysis of Molecular Interactions in Solutions and Pure H₂O	108
Gaussian and Non-Gaussian Solvent Density Fluctuations within Solute Cavities in a Water-like Solvent	107
Molecular Dynamics of Artificially Pair-Decoupled Systems: An Accurate Tool for Investigating the Importance of Intramolecular Couplings	107
Residue–Residue Contact Changes during Functional Processes Define Allosteric Communication Pathways	107
Improving the Efficiency of Variationally Enhanced Sampling with Wavelet-Based Bias Potentials	102
Three-Center Tight-Binding Together with Multipolar Auxiliary Functions	98
Dual-Level Parametrically Managed Neural Network Method for Learning a Potential Energy Surface for Efficient Dynamics	98
Efficient Parameterization of Density Functional Tight-Binding for 5f-Elements: A Th–O Case Study	94
Global Optimization of Large Molecular Systems Using Rigid-Body Chain Stochastic Surface Walking	88
Machine Learning Quantum Mechanical/Molecular Mechanical Potentials: Evaluating Transferability in Dihydrofolate Reductase-Catalyzed Reactions	88
Impact of Derivative Observations on Gaussian Process Machine Learning Potentials: A Direct Comparison of Three Modeling Approaches	87
Accelerating Coupled-Cluster Calculations with GPUs: An Implementation of the Density-Fitted CCSD(T) Approach for Heterogeneous Computing Architectures Using OpenMP Directives	77
Accurate and Rapid Prediction of Protein pK_a: Protein Language Models Reveal the Sequence–pK_a Relationship	76

BioStructNet: Structure-Based Network with Transfer Learning for Predicting Biocatalyst Functions	75
Accurate Prediction for Protein–Peptide Binding Based on High-Temperature Molecular Dynamics Simulations	74
Reverse Nonequilibrium Molecular Dynamics Simulations of a Melt of Kremer-Grest Type Model under Fast Shear	73
Assessing Nonbonded Aggregates Populations: Application to the Concentration-Dependent IR O–H Band of Phenol	72
First-Principles Simulations of Molecular Optoelectronic Materials: Elementary Excitations and Spatiotemporal Dynamics	69
Exploring Biomolecular Conformational Dynamics with Polarizable Force Field AMOEBA and Enhanced Sampling Method Milestoning	67
Scaling Graph Neural Networks to Large Proteins	66
Benchmarking Aspects of Ab Initio Fragment Models for Accurate Excimer Potential Energy Surfaces	64
Reinforcement Learning Configuration Interaction	64
Accurate Computation of Thermodynamic Activation Parameters in the Chorismate Mutase Reaction from Empirical Valence Bond Simulations	64
GROMACS Stochastic Dynamics and BAOAB Are Equivalent Configurational Sampling Algorithms	63
Good Vibrations: Calculating Excited-State Frequencies Using Ground-State Self-Consistent Field Models	63
Spin Dynamics of Radical Pairs Using the Stochastic Schrödinger Equation in MolSpin	63
Symmetry Breaking Slows Convergence of the ADAPT Variational Quantum Eigensolver	62
Quantum Deep Descriptor: Physically Informed Transfer Learning from Small Molecules to Polymers	60
Frozen Natural Orbitals for the State-Averaged Driven Similarity Renormalization Group	59
The Effective Fragment Molecular Orbital Method: Achieving High Scalability and Accuracy for Large Systems	59
Analytical Form of the Fluorescence Correlation Spectroscopy Autocorrelation Function in Chemically Reactive Systems	57
Efficient Composite Infrared Spectroscopy: Combining the Double-Harmonic Approximation with Machine Learning Potentials	57
Computational Approach to Phosphor-Sensitized Fluorescence Based on Monomer Transition Densities	57
On Computing Equilibrium Binding Constants for Protein–Protein Association in Membranes	55
Unifying Charge-Flow Polarization Models	55
Permutationally Invariant Fourier Series for Accurate and Robust Data-Driven Many-Body Potentials	54
Harnessing Deep Learning for Optimization of Lennard-Jones Parameters for the Polarizable Classical Drude Oscillator Force Field	54
Modeling the Fluorescence Quantum Yields of Aromatic Compounds: Benchmarking the Machinery to Compute Intersystem Crossing Rates	54
Reducing Circuit Depth in Adaptive Variational Quantum Algorithms via Effective Hamiltonian Theories	53
Electronic Excitations in Crystalline Solids through the Maximum Overlap Method	52
Many-Body Perturbation Theory with Localized Orbitals: Accounting for Localization Diagrams as Integral Dressing	52
Analyzing Lipid Membrane Defects via a Coarse-Grained to Triangulated Surface Map: The Role of Lipid Order and Local Curvature in Molecular Binding	52