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Journal of Computational Chemistry

IF4.8
Papers7067
Citations61353
Journal Papers 7157
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Solution-Phase Energy Decomposition Analysis (SP-EDA): Theory and Applications
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deleteGábor Paragi; Célia Fonseca Guerra; F. Matthias Bickelhaupt
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From SMILES Codes for Reactants and Products to Transition States With VeloxChem
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deleteBastiaan van Hoorn; Patrick Norman; Mårten S. G. Ahlquist
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Reaction Enumeration Based on NBO-Informed Molecular Graphs
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deleteJavier E. Alfonso-Ramos; Thijs Stuyver
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Electric-Field Effects on Structure and Conductance in a Cytochrome b562 Junction
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deleteGowtham Nirmal Jonnalagadda; Zdenek Futera
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Quantum Chemistry Study of Luminescence Quenching in the Eu3+@UiO-67 Sensor Induced by Ag+ Ions
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deleteYoslainy Echevarria-Valdés; Yoan Hidalgo-Rosa; Eduardo Schott; Mario Saavedra-Torres; Dayán Páez-Hernández; Ximena Zarate
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The Chemical Smiler: CHEMICal Abstraction Leading to SMILEs of Reference
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deleteDavide Luciani; Anna Lombardo; Emilio Benfenati
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Nuclear Quantum Effects on the Organic Bifurcation Reaction in Microsolvated Water Clusters: Ring-Polymer Molecular Dynamics Calculations Using an Explicit Solvation Model
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deleteShoto Nakagawa; Hayato Matsubuchi; Haruki Ota; Toshiyuki Takayanagi; Tatsuhiro Murakami
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The Intricate Mechanism of Nitric Oxide Synthase
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deletePer E. M. Siegbahn
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Quantitative Assessment of Metal–Ligand Bonding in Halide-Containing Terpyridine Pincer Complexes of Group 10 Metals
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deleteYasin Gholiee
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How Do DICER1 Syndrome Mutations Disrupt Catalysis? Unveiling Dicer Metal Binding Architecture and Mechanism of Action Using MD Simulations and QM/MM Calculations
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deleteDylan J. Nikkel; Stacey D. Wetmore
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AutoSTOP-RT-TDDFT: Adaptive and Selected Real-Time Time-Dependent Density Functional Theory for Simulation of X-Ray Absorptions
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deleteLinfeng Ye; Hao Wang; Yong Zhang; Wenjian Liu
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OpenCafeMol With 3SPN.2 DNA Model: GPU Acceleration for Long-Time Coarse-Grained Chromatin Simulations
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deleteMasataka Yamauchi; Yutaka Murata; Toru Niina; Shoji Takada
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Projection-Modified Direct Inversion in the Iterative Subspace: A Memory-Efficient Convergence Method for the Extended Molecular Ornstein–Zernike Theory
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deleteYusei Matsui; Norio Yoshida
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Computational Analysis of the (4+3) Cycloaddition Reaction of a Sulfoximine-Stabilized Oxyallylic Cation With Furan
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deleteMary J. Richardson; Kurt R. Brorsen; Michael Harmata
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PrimaDORAC: An improved Web Interface for Rapid GAFF2 Parameter Assignment with ABCG2 Charge Models for Drug Design Applications
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deletePiero Procacci
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An Energy-Corrected Fast Post-SCF Local-Hybrid Scheme for Highly Accurate Energy Differences of Large Main-Group Systems
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delete2026-06-16
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deleteArtur Wodyński; Martin Kaupp
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Development and Validation of CHARMM Force Field Parameters for Major Phytochemicals of Phyllanthus emblica
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delete2026-06-12
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deleteNeha Arya; Vaibhav Charde; Vijay Kumar; Anagha Ranade; Ajay K. Meena; Narayanam Srikanth; Rabinarayan Acharya; Sairam S. Mallajosyula
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Structure-Based Design of Isoxazolidine RIPK1 Inhibitors for Neuroinflammation
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deleteShamima Rahman Shila; Mansour H. Almatarneh; Humaera Noor Suha; Istiak Hossain; Sahar Abdalla; Md Ahsan Ul Bari; Raymond A. Poirier; Kabir M. Uddin
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Synergistic Heavy-Atom and Vibronic-Coupling Effects for High-Performance Ionic TADF Emitters: A Theoretical Study
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deleteYizi Meng; Ziye Ning; Bowen Tang; Yanying Zhang; Leilei Cui; Xiaoning Liu; Lingling Lv
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Computational Insights Into g-C3N4-Based Heterojunctions for Photocatalytic Water Splitting Reaction
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delete2026-06-10
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deleteDhilshada V. N.; Neeraj Ramachandran; Mausumi Chattopadhyaya
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