OOIR: Observatory of International Research

Papers

(The H4-Index of Journal of Chemical Theory and Computation is 48. 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 2021-02-01 to 2025-02-01.)

Article	Citations
Issue Publication Information	1181
Issue Editorial Masthead	898
Benchmark of the Extension of Frozen-Density Embedding Theory to Nonvariational Correlated Methods: The Embedded-MP2 Case	270
When MELD Meets GaMD: Accelerating Biomolecular Landscape Exploration	182
Numerical Equivalence of Diabatic and Adiabatic Representations in Diatomic Molecules	146
Gaussian and Non-Gaussian Solvent Density Fluctuations within Solute Cavities in a Water-like Solvent	139
Issue Publication Information	125
The Harmonic and Gaussian Approximations in the Potential Energy Landscape Formalism for Quantum Liquids	114
Mixed Resolution-of-the-Identity Compressed Exchange for Hybrid Mixed Deterministic-Stochastic Density Functional Theory from Low to Extreme Temperatures	109
The Role of Cholesterol in M2 Clustering and Viral Budding Explained	103
Correction to “The Localized Active Space Method with Unitary Selective Coupled Cluster”	100
Constrained Nuclear-Electronic Orbital Transition State Theory Using Energy Surfaces with Nuclear Quantum Effects	98
Correction to “AMOEBA Polarizable Force Field for Molecular Dynamics Simulations of Glyme Solvents”	93
Machine Learning Quantum Mechanical/Molecular Mechanical Potentials: Evaluating Transferability in Dihydrofolate Reductase-Catalyzed Reactions	91
QUEST#4X: An Extension of QUEST#4 for Benchmarking Multireference Wave Function Methods	90
Can We Ever Develop an Ideal RNA Force Field? Lessons Learned from Simulations of the UUCG RNA Tetraloop and Other Systems	87
Minimal Basis Iterative Stockholder Decomposition with Multipole Constraints	87
SPONGE-FEP: An Automated Relative Binding Free Energy Calculation Accelerated by Selective Integrated Tempering Sampling	86
MLTB: Enhancing Transferability and Extensibility of Density Functional Tight-Binding Theory with Many-body Interaction Corrections	76
Reinforcement Learning Configuration Interaction	75
Kartograf: A Geometrically Accurate Atom Mapper for Hybrid-Topology Relative Free Energy Calculations	75
High-Precision Calculation of Nanoparticle (Nanocrystal) Potentials of Mean Force and Internal Energies	72
Evaluation of Force Fields for Molecular Dynamics Simulations of Platinum in Bulk and Nanoparticle Forms	71
Addressing the Excessive Aggregation of Membrane Proteins in the MARTINI Model	70
Hierarchical Clifford Transformations to Reduce Entanglement in Quantum Chemistry Wave Functions	70

Diabatic Decomposition Perspective on the Role of Charge Transfer and Local Excitations in Thermally Activated Delayed Fluorescence	69
From Many-Body Ab Initio to Effective Excitonic Models: A Versatile Mapping Approach Including Environmental Embedding Effects	68
Buckets Instead of Umbrellas for Enhanced Sampling and Free Energy Calculations	67
Structure of Multi-State Correlation in Electronic Systems	67
Excitonic Approach for Nonadiabatic Dynamics: Extending Beyond the Frenkel Exciton Model	67
Singlet–Triplet Inversion in Triangular Boron Carbon Nitrides	66
Spin Dynamics of Radical Pairs Using the Stochastic Schrödinger Equation in MolSpin	65
Nutmeg and SPICE: Models and Data for Biomolecular Machine Learning	64
Completely Multipolar Model as a General Framework for Many-Body Interactions as Illustrated for Water	64
Implicit Solvent with Explicit Ions Generalized Born Model in Molecular Dynamics: Application to DNA	64
Power Laws Used to Extrapolate the Coupled Cluster Correlation Energy to the Thermodynamic Limit	63
Charge-Transfer Excitations within Density Functional Theory: How Accurate Are the Most Recommended Approaches?	61
Size-and-Shape Space Gaussian Mixture Models for Structural Clustering of Molecular Dynamics Trajectories	58
Symmetry-Adapted Perturbation Theory Based on Multiconfigurational Wave Function Description of Monomers	57
Machine Learning Approach Based on a Range-Corrected Deep Potential Model for Efficient Vibrational Frequency Computation	56
Redfield Propagation of Photoinduced Electron Transfer Reactions in Vacuum and Solution	56
Molecular Dynamics of Artificially Pair-Decoupled Systems: An Accurate Tool for Investigating the Importance of Intramolecular Couplings	55
Modeling Electronic Response Properties with an Explicit-Electron Machine Learning Potential	54
Symmetry-Adapted Perturbation with Half-Projection for Spin Unrestricted Geminals	53
Efficient Search for Energetically Favorable Molecular Conformations against Metastable States via Gray-Box Optimization	53
Corrections to “A Machine Learning Approach for MP2 Correlation Energies and Its Application to Organic Compounds”	51
Structural and Energetic Origin of Different Product Specificities and Activities for SETD3 and Its Mutants on the Methylation of the β-Actin H73K Peptide: Insights from a QM/MM Study	49
Issue Publication Information	48
Issue Editorial Masthead	48
Issue Publication Information	48
Issue Editorial Masthead	48