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Journal of Computational Chemistry|April 24, 2015
Inter- and intramolecular CF···C=O interactions on aliphatic and cyclohexane carbonyl derivativesRodrigo A Cormanich, Roberto Rittner, David O'Hagan, et al.Journal of Computational Chemistry|June 4, 2014
In silico concurrent multisite pH titration in proteinsHao Hu, Lin ShenJournal of Computational Chemistry|February 17, 2026
A Study of Applicability of Density Functional Tight Binding-Molecular Mechanics Approach for the Calculation of Optical PropertiesTengxiang Li, Ruicheng Li, Keisuke Kameda, et al.Journal of Computational Chemistry|February 13, 2026
Cyclacene Stability: The Interplay of Strain, Aromaticity and Force CouplingAnkit Somani, Divanshu Gupta, Jörg Grunenberg, et al.Journal of Computational Chemistry|January 24, 2026
REG-CCSD(T): A New Efficient CCSD(T) Approach Accelerated by the Regularized Fock and Intermediate Excitation MatrixYang-Yang ZhangJournal of Computational Chemistry|January 24, 2026
Ab Initio Molecular Dynamics Study of Quadrupolar Spin Relaxation in an Ionic LiquidLuciano N Vidal, Lucas C Ducati, Jochen AutschbachJournal of Computational Chemistry|January 9, 2026
Benchmarking Isomerization Energies for C 5 $$ {\mathrm{C}}_5 $$ - C 7 $$ {\mathrm{C}}_7 $$ Hydrocarbons: The ISOC7 DatabaseAmir Karton, Emmanouil SemidalasJournal of Computational Chemistry|January 14, 2026
GMSAC: A New Software for Searching the Global-Minimum Structures of Solids and Alloys by the Improved Genetic Algorithm and Embedded Atom MethodYang-Yang ZhangJournal of Computational Chemistry|January 9, 2026
The Long and Short Radii for Hydrogen in Hydrogen Bonded ComplexesAbhishek Shahi, Elangannan ArunanJournal of Computational Chemistry|December 31, 2025
Is Counterpoise Method a Proper Procedure for Evaluating the Dispersion Energy?Suehiro Iwata, Yuki Kano, Hidenori MatsuzawaPageof 598