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Journal of Computational Chemistry|December 15, 2011
Theoretical investigations of the reactivities of four-membered N-heterocyclic carbene analogues of the group 13 elementsChi-Shiun Wu, Ming-Der SuJournal of Computational Chemistry|November 29, 2011
Path-integral calculations of heavy atom kinetic isotope effects in condensed phase reactions using higher-order Trotter factorizationsAlexandra Vardi-Kilshtain, Asaf Azuri, Dan Thomas MajorJournal of Computational Chemistry|January 7, 2012
Mechanisms of the cascade synthesis of substituted 4-amino-1,2,4-triazol-3-one from Huisgen zwitterion and aldehyde hydrazone: a DFT studyWenjing Zhang, Yanyan Zhu, Donghui Wei, et al.Journal of Computational Chemistry|April 24, 2012
Localization of molecular orbitals on fragmentsAlexander F SaxJournal of Computational Chemistry|October 15, 2011
Verification of DFT-predicted hydrogen storage capacity of VC3H3 complex using molecular dynamics simulationsNitin Wadnerkar, Vijayanand Kalamse, Shyi-Long Lee, et al.Journal of Computational Chemistry|September 11, 2012
A convective replica-exchange method for sampling new energy basinsYannick G Spill, Guillaume Bouvier, Michael NilgesJournal of Computational Chemistry|July 12, 2012
Transition state theory thermal rate constants and RRKM-based branching ratios for the N((2)D) + CH(4) reaction based on multi-state and multi-reference ab initio calculations of interest for the Titan's chemistryChanda-Malis Ouk, Natalia Zvereva-Loëte, Yohann Scribano, et al.Journal of Computational Chemistry|June 6, 2013
The ORP basis set designed for optical rotation calculationsAngelika Baranowska-Łączkowska, Krzysztof Z ŁączkowskiJournal of Computational Chemistry|February 15, 2013
Exact ligand cone anglesJenna A Bilbrey, Arianna H Kazez, Jason Locklin, et al.Journal of Computational Chemistry|August 20, 2013
Atomistic understanding of the C·T mismatched DNA base pair tautomerization via the DPT: QM and QTAIM computational approachesOl'ha O Brovarets', Dmytro M HovorunPageof 598