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Journal of Computational Chemistry|May 19, 2022
A quick solvation energy estimator based on electronegativity equalizationSergei F VyboishchikovJournal of Computational Chemistry|March 23, 2002
Software news and updates. Basis-set completeness profiles in two dimensionsAlexander A Auer, Trygve Helgaker, Wim KlopperJournal of Computational Chemistry|July 13, 2002
Prediction of infinite dilution activity coefficients of chlorinated organic compounds in aqueous solution from quantum-chemical descriptorsEduardo J. Delgado, Joel B. AldereteJournal of Computational Chemistry|July 18, 2003
Possible molecular hydrogen formation mediated by the radical cations of anthracene and pyreneMutsumi Hirama, Toshimasa Ishida, Jun-Ichi AiharaJournal of Computational Chemistry|January 28, 2003
Ab initio study on the structures of fluorinated formates and hydrogen abstraction reaction with OH radicalAsit K Chandra, Tadafumi Uchimaru, Masaaki Sugie, et al.Journal of Computational Chemistry|March 11, 2004
The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL codeF Pascale, C M Zicovich-Wilson, F López Gejo, et al.Journal of Computational Chemistry|July 16, 2005
A class of 2D graphical representations of RNA secondary structures and the analysis of similarity based on themYu-Hua Yao, Xu-Ying Nan, Tian-Ming WangJournal of Computational Chemistry|August 19, 2006
Theoretical mechanistic study on the radical-molecule reactions of cyanomethylidyne with PH3, H2S, and HClJian Wang, Yi-Hong Ding, Chia-Chung SunJournal of Computational Chemistry|October 25, 2006
Chemical fragments in real space: definitions, properties, and energetic decompositionsA Martín Pendás, M A Blanco, E FranciscoJournal of Computational Chemistry|April 29, 2026
GMHEA: A New Software for the Multi-Variable Optimization of High-Entropy Alloy by the Improved Genetic Algorithm and Effective Medium TheoryYang-Yang Zhang, Yu Cheng, Shu-Wen ZhangPageof 598