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Journal of Computational Chemistry|March 10, 2011
Electronic structure and relative stability of 1:1 Cu-O2 adducts from difference-dedicated configuration interaction calculationsJhon Zapata-Rivera, Rosa Caballol, Carmen J CalzadoJournal of Computational Chemistry|June 4, 2011
Theoretical modulation of the color of light emitted by firefly oxyluciferinLuís Pinto Da Silva, Joaquim C G Esteves Da SilvaJournal of Computational Chemistry|October 24, 2023
Protein3D: Enabling analysis and extraction of metal-containing sites from the Protein Data Bank with molSimplifyFreya Edholm, Aditya Nandy, Clorice R Reinhardt, et al.Journal of Computational Chemistry|January 14, 2005
Interaction of sodium and potassium ions with sandwiched cytosine-, guanine-, thymine-, and uracil-base tetradsMichael Meyer, Alexandre Hocquet, Jürgen SühnelJournal of Computational Chemistry|July 4, 2026
From SMILES Codes for Reactants and Products to Transition States With VeloxChemBastiaan van Hoorn, Patrick Norman, Mårten S G AhlquistJournal of Computational Chemistry|June 22, 2026
AutoSTOP-RT-TDDFT: Adaptive and Selected Real-Time Time-Dependent Density Functional Theory for Simulation of X-Ray AbsorptionsLinfeng Ye, Hao Wang, Yong Zhang, et al.Journal of Computational Chemistry|July 8, 2026
OpenCafeMol With 3SPN.2 DNA Model: GPU Acceleration for Long-Time Coarse-Grained Chromatin SimulationsMasataka Yamauchi, Yutaka Murata, Toru Niina, et al.Journal of Computational Chemistry|June 24, 2026
The Intricate Mechanism of Nitric Oxide SynthasePer E M SiegbahnJournal of Computational Chemistry|July 17, 2026
Solution-Phase Energy Decomposition Analysis (SP-EDA): Theory and ApplicationsGábor Paragi, Célia Fonseca Guerra, F Matthias BickelhauptJournal of Computational Chemistry|April 25, 2014
Performance of DFT+U method for prediction of structural and thermodynamic parameters of monazite-type ceramicsAriadna Blanca Romero, Piotr M Kowalski, George Beridze, et al.Pageof 598