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Journal of Molecular Modeling|March 5, 2013
Theoretical study of the kinetics of chlorine atom abstraction from chloromethanes by atomic chlorineKatarzyna Brudnik, Maria Twarda, Dariusz Sarzyński, et al.Journal of Molecular Modeling|March 5, 2013
Insights into the strength and nature of carbene···halogen bond interactions: a theoretical perspectiveMehdi D Esrafili, Nafiseh MohammadiradJournal of Molecular Modeling|January 29, 2013
Theoretical study on rate constants for the reactions of CF3CH 2NH 2 (TFEA) with the hydroxyl radical at 298 K and atmospheric pressureBhupesh Kumar Mishra, Arup Kumar Chakrabartty, Ramesh Chandra DekaJournal of Molecular Modeling|January 8, 2013
The physico-chemical "anatomy" of the tautomerization through the DPT of the biologically important pairs of hypoxanthine with DNA bases: QM and QTAIM perspectivesOl'ha O Brovarets', Roman O Zhurakivsky, Dmytro M HovorunJournal of Molecular Modeling|January 9, 2013
Ab initio molecular dynamics simulation on the formation process of He@C₆₀ synthesized by explosionJian-Ying Li, Li-Min Liu, Bo Jin, et al.Journal of Molecular Modeling|December 15, 2012
Theoretical study of the kinetics of reactions of the monohalogenated methanes with atomic chlorineKatarzyna Brudnik, Maria Twarda, Dariusz Sarzyński, et al.Journal of Molecular Modeling|December 13, 2012
Microsolvation and hydration enthalpies of CaC₂O₄(H₂O) n (n=0-16) and C₂O₄²⁻(H₂O) n (n=0-14): an ab initio studyVictor M Rosas-García, Isabel del Carmen Sáenz-Tavera, Verónica Janeth Rodríguez-Herrera, et al.Journal of Molecular Modeling|June 1, 2013
Theoretical study of the pre- and post-translational effects of adenine and thymine tautomers and methyl derivativesNoel Gardner, David Magers, Glake HillJournal of Molecular Modeling|June 25, 2013
DFT studies of acrolein molecule adsorption on pristine and Al-doped graphenesSomayeh F Rastegar, Nasser L Hadipour, Mohammad Bigdeli Tabar, et al.Journal of Molecular Modeling|June 27, 2013
A theoretical study on the halogen bonding interactions of C6F5I with a series of group 10 metal monohalidesNa Cheng, Yongjun Liu, Changqiao Zhang, et al.Pageof 696