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Journal of Computational Chemistry|June 13, 2020
LOBSTER: Local orbital projections, atomic charges, and chemical-bonding analysis from projector-augmented-wave-based density-functional theoryRyky Nelson, Christina Ertural, Janine George, et al.Journal of Computational Chemistry|August 19, 2021
CAN: A new program to streamline preparation of molecular coordinate files for molecular dynamics simulationsJacob A Parkman, Caleb A Barksdale, David J MichaelisJournal of Computational Chemistry|August 24, 2021
Two novel semiconducting B2 CO monolayers with high carrier mobilitiesFeng Li, Weibo Han, Zhi Cao, et al.Journal of Computational Chemistry|March 14, 2023
Structure and stability of the sH binary hydrate cavity and host-guest versus guest-guest interactions therein: A DFT approachSukanta Mondal, Gourhari Jana, Hemant K Srivastava, et al.Journal of Computational Chemistry|December 2, 2025
Hydration-Free Energies for Small Molecules With Physics-Based Descriptors: Graph Neural Network With Cross-AttentionAnuj Kumar Sirohi, Ajeet Kumar Yadav, Pradipta BandyopadhyayJournal of Computational Chemistry|December 19, 2025
Quantum Chemical Characterization of Urea Methanolysis: Mechanistic Pathways and Organotin-Catalyzed DMC FormationDaniel Martinez-Arias, José R Mora, Vladimir Rodriguez, et al.Journal of Computational Chemistry|November 28, 2025
Towards Multireference Equivalents of the HEAT Thermochemical ProtocolM Coşkun, A Köhn, M ErtürkJournal of Computational Chemistry|January 24, 2026
Local-Hybrid Functional With a Composite Local Mixing Function Built From a Neural Network and a Strong-Correlation ModelArtur Wodyński, Martin KauppJournal of Computational Chemistry|January 19, 2026
pyHRMC: Hybrid Reverse Monte Carlo for Electron Total ScatteringKaren M Ehrhardt, Jack D Sundberg, Scott C WarrenJournal of Computational Chemistry|January 6, 2026
Numerical Integration of Slater Basis Functions Over Prolate Spheroidal GridsAlexander Stark, Nathan Meier, Jeffrey Hatch, et al.Pageof 598