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 2021-09-01 to 2025-09-01.)

Article	Citations
Generation of Quantum Configurational Ensembles Using Approximate Potentials	1870
Transition Moments for STEOM-CCSD with Core Triples	263
Redfield Propagation of Photoinduced Electron Transfer Reactions in Vacuum and Solution	239
A General Nonbonded Force Field Based on Accurate Quantum Mechanics Calculations for Elements H–La and Hf–Rn	209
Importance of Anion−π Interactions in RNA GAAA and GGAG Tetraloops: A Combined MD and QM Study	208
Pothos: A Python Package for Polymer Chain Orientation and Microstructure Evolution Monitoring	182
Implicit Solvent with Explicit Ions Generalized Born Model in Molecular Dynamics: Application to DNA	171
Novel Computational Chemistry Infrastructure for Simulating Astatide in Water: From Basis Sets to Force Fields Using Particle Swarm Optimization	153
Residue–Residue Contact Changes during Functional Processes Define Allosteric Communication Pathways	145
Molecular Dynamics of Artificially Pair-Decoupled Systems: An Accurate Tool for Investigating the Importance of Intramolecular Couplings	139
Improving the Efficiency of Variationally Enhanced Sampling with Wavelet-Based Bias Potentials	125
Dual-Level Parametrically Managed Neural Network Method for Learning a Potential Energy Surface for Efficient Dynamics	119
Three-Center Tight-Binding Together with Multipolar Auxiliary Functions	110
Global Optimization of Large Molecular Systems Using Rigid-Body Chain Stochastic Surface Walking	109
Accelerating Coupled-Cluster Calculations with GPUs: An Implementation of the Density-Fitted CCSD(T) Approach for Heterogeneous Computing Architectures Using OpenMP Directives	109
Impact of Derivative Observations on Gaussian Process Machine Learning Potentials: A Direct Comparison of Three Modeling Approaches	109
Efficient Parameterization of Density Functional Tight-Binding for 5f-Elements: A Th–O Case Study	109
Accurate and Rapid Prediction of Protein pK_a: Protein Language Models Reveal the Sequence–pK_a Relationship	105
Reverse Nonequilibrium Molecular Dynamics Simulations of a Melt of Kremer-Grest Type Model under Fast Shear	100
Assessing Nonbonded Aggregates Populations: Application to the Concentration-Dependent IR O–H Band of Phenol	96
First-Principles Simulations of Molecular Optoelectronic Materials: Elementary Excitations and Spatiotemporal Dynamics	90
Exploring Biomolecular Conformational Dynamics with Polarizable Force Field AMOEBA and Enhanced Sampling Method Milestoning	89
Accurate Computation of Thermodynamic Activation Parameters in the Chorismate Mutase Reaction from Empirical Valence Bond Simulations	83
Benchmarking Aspects of Ab Initio Fragment Models for Accurate Excimer Potential Energy Surfaces	79
Good Vibrations: Calculating Excited-State Frequencies Using Ground-State Self-Consistent Field Models	77

GROMACS Stochastic Dynamics and BAOAB Are Equivalent Configurational Sampling Algorithms	77
Spin Dynamics of Radical Pairs Using the Stochastic Schrödinger Equation in MolSpin	76
Quantum Deep Descriptor: Physically Informed Transfer Learning from Small Molecules to Polymers	73
The Effective Fragment Molecular Orbital Method: Achieving High Scalability and Accuracy for Large Systems	73
Computational Approach to Phosphor-Sensitized Fluorescence Based on Monomer Transition Densities	69
Frozen Natural Orbitals for the State-Averaged Driven Similarity Renormalization Group	69
Analytical Form of the Fluorescence Correlation Spectroscopy Autocorrelation Function in Chemically Reactive Systems	68
Unifying Charge-Flow Polarization Models	67
Harnessing Deep Learning for Optimization of Lennard-Jones Parameters for the Polarizable Classical Drude Oscillator Force Field	65
Reducing Circuit Depth in Adaptive Variational Quantum Algorithms via Effective Hamiltonian Theories	65
Many-Body Perturbation Theory with Localized Orbitals: Accounting for Localization Diagrams as Integral Dressing	64
Analyzing Lipid Membrane Defects via a Coarse-Grained to Triangulated Surface Map: The Role of Lipid Order and Local Curvature in Molecular Binding	64
Electronic Excitations in Crystalline Solids through the Maximum Overlap Method	63
Computing Rates and Understanding Unbinding Mechanisms in Host–Guest Systems	62
On Sampling Minimum Energy Path	61
Enabling Fortran Standard Parallelism in GAMESS for Accelerated Quantum Chemistry Calculations	61
Local Resampling Trick for Focused Molecular Dynamics	59
Fast Approximate but Accurate QM/MM Interactions for Polarizable Embedding	58
Enhanced Twist-Averaging Technique for Magnetic Metals: Applications Using Quantum Monte Carlo	58
Targeted Transferable Machine-Learned Potential for Linear Alkanes Trained on C₁₄H₃₀ and Tested for C₄H₁₀ to C₃₀H₆₂	58
Validation of a Coarse-Grained Martini 3 Model for Molecular Oxygen	58
A Unified Computational Framework for Polymer Self-Consistent Field and Density-Functional Theories	55
On the Validity of Constant pH Simulations	55
Single and Multi-Hop Question-Answering Datasets for Reticular Chemistry with GPT-4-Turbo	55
Nuclear Quantum Effects Made Accessible: Local Density Fitting in Multicomponent Methods	54
Metallicious: Automated Force-Field Parameterization of Covalently Bound Metals for Supramolecular Structures	54
Extending Non-Perturbative Simulation Techniques for Open-Quantum Systems to Excited-State Proton Transfer and Ultrafast Non-Adiabatic Dynamics	53
From Chemical Drawing to Electronic Properties of Semiconducting Polymers in Bulk: A Tool for Chemical Discovery	52
Double-Hybrid Density Functional Theory for Core Excitations: Theory and Benchmark Calculations	52
Accurate Predictions of Molecular Properties of Proteins via Graph Neural Networks and Transfer Learning	52
Physical Prior Mean-Driven Bayesian Committee Molecular Dynamics (BCMD): From Born–Oppenheimer Dynamics to Curvature-Guided Non-Adiabatic Dynamics	52