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Journal of Computational Chemistry|April 15, 2022
Time-dependent density functional theory study of the optical properties of tetrahedral aluminum nanoparticlesGyun-Tack Bae, Christine M AikensJournal of Computational Chemistry|October 20, 2022
How deeply are core electrons perturbed when valence electrons are spin polarized? The case study of transition metal compoundsFabien Pascale, Klaus Doll, Francesco Silvio Gentile, et al.Journal of Computational Chemistry|December 23, 2017
Using the fast fourier transform in binding free energy calculationsTrung Hai Nguyen, Huan-Xiang Zhou, David D L MinhJournal of Computational Chemistry|July 4, 2026
How Do DICER1 Syndrome Mutations Disrupt Catalysis? Unveiling Dicer Metal Binding Architecture and Mechanism of Action Using MD Simulations and QM/MM CalculationsDylan J Nikkel, Stacey D WetmoreJournal of Computational Chemistry|June 19, 2026
PrimaDORAC: An improved Web Interface for Rapid GAFF2 Parameter Assignment with ABCG2 Charge Models for Drug Design ApplicationsPiero ProcacciJournal of Computational Chemistry|June 23, 2026
Insights to Orientation Dependence of Molecular Conduction Modeled by High-Level Quantum EmbeddingDávid P Jelenfi, Abdalghani H S Daaoub, Attila Tajti, et al.Journal of Computational Chemistry|May 29, 2026
A Nonlinear Multi-Objective Prediction Strategy for Small-Sample Datasets in Homogeneous CatalysisYining Liu, Shen Wang, Yang Li, et al.Journal of Computational Chemistry|May 28, 2026
Collective Interactions in Ion PairsJorge Gonzalo, Julen Munárriz, Angel Martín Pendás, et al.Journal of Computational Chemistry|May 2, 2026
Insights Into Density Functional Performance From a Main-Group and Transition-Metal Molecular BenchmarkYiwei Liu, Lijie Wei, Shuai Tao, et al.Journal of Computational Chemistry|May 25, 2026
PES-trotter: A Cross-Platform Open-Source Application for the Analysis of Molecular Processes on 3D Potential-Energy LandscapesErwan Privat, Ajay Mohan Singh Rawat, Bernardo Ballotta, et al.Pageof 598