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Journal of Computational Chemistry|November 19, 2016
The quest for best suited references for configuration interaction singles calculations of core excited statesChristopher Ehlert, Tillmann KlamrothJournal of Computational Chemistry|November 19, 2016
Identification of thermostabilizing mutations for a membrane protein whose three-dimensional structure is unknownYuta Kajiwara, Satoshi Yasuda, Yuuki Takamuku, et al.Journal of Computational Chemistry|October 19, 2016
New equation for calculating total interaction energy in one noncyclic ABC triad and new insights into cooperativity of noncovalent bondsSadegh Salehzadeh, Farahnaz MalekiJournal of Computational Chemistry|February 2, 2017
Revealing the physical nature and the strength of charge-inverted hydrogen bonds by SAPT(DFT), MP2, SCS-MP2, MP2C, and CCSD(T) methodsSirous Yourdkhani, Mirosław JabłońskiJournal of Computational Chemistry|January 20, 2017
Global exploration of isomers and isomerization channels on the quantum chemical potential energy surface of H3 CNO3Koichi Ohno, Naoki Kishimoto, Takeaki Iwamoto, et al.Journal of Computational Chemistry|January 20, 2017
AGGREGATES: Finding structures in simulation results of solutionsCarlos E S BernardesJournal of Computational Chemistry|January 20, 2017
The free energy of locking a ring: Changing a deoxyribonucleoside to a locked nucleic acidYou Xu, Alessandra Villa, Lennart NilssonJournal of Computational Chemistry|February 5, 2017
An averaged polarizable potential for multiscale modeling in phospholipid membranesSarah Witzke, Nanna Holmgaard List, Jógvan Magnus Haugaard Olsen, et al.Journal of Computational Chemistry|February 5, 2017
Heterogeneous dielectric generalized Born model with a van der Waals term provides improved association energetics of membrane-embedded transmembrane helicesBercem Dutagaci, Maryam Sayadi, Michael FeigJournal of Computational Chemistry|January 21, 2017
Evaluation of atomic pressure in the multiple time-step integration algorithmYoshimichi Andoh, Noriyuki Yoshii, Atsushi Yamada, et al.Pageof 598