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Journal of Molecular Modeling|February 20, 2013
Theoretical studies on the thermodynamic properties, densities, detonation properties, and pyrolysis mechanisms of trinitromethyl-substituted aminotetrazole compoundsHe Lin, Peng-Yuan Chen, Shun-Guan Zhu, et al.Journal of Molecular Modeling|May 28, 2013
Thermal, electronic and ductile properties of lead-chalcogenides under pressureDinesh C Gupta, Idris Hamid BhatJournal of Molecular Modeling|May 28, 2013
DFT and MP2 study of low barrier proton transfer in hydrazide schiff base tautomers via water bridges and in the gasHossein Tavakol, Hossein FarrokhpourJournal of Molecular Modeling|May 30, 2013
DPT tautomerization of the long A∙A Watson-Crick base pair formed by the amino and imino tautomers of adenine: combined QM and QTAIM investigationOl'ha O Brovarets', Roman O Zhurakivsky, Dmytro M HovorunJournal of Molecular Modeling|May 30, 2013
In silico discrimination of nsSNPs in hTERT gene by means of local DNA sequence context and regularityC George Priya Doss, Chiranjib Chakraborty, B Rajith, et al.Journal of Molecular Modeling|May 21, 2013
Comparative theoretical studies of energetic pyrazole-pyridine derivativesGuo-zheng Zhao, Ming LuJournal of Molecular Modeling|July 4, 2013
Theoretical study of photophysical properties of 1,4-dihydropyrrolo[3,2-b]pyrrole-cored branched molecules with thienylenevinylene arms toward broad absorption spectra for solar cellsShanshan Tang, Binbin Tang, Dadong Liang, et al.Journal of Molecular Modeling|July 9, 2013
Protophilicity index and protofelicity equalization principle: new measures of Brønsted-Lowry-Lewis acid-base interactionsFrancisco Méndez, Julio A Alonso, Arlette RichaudJournal of Molecular Modeling|July 9, 2013
Equilibrium and folding simulations of NS4B H2 in pure water and water/2,2,2-trifluoroethanol mixed solvent: examination of solvation modelsMan Guo, Ye MeiJournal of Molecular Modeling|June 27, 2013
Theoretical study on the antioxidant properties of 2'-hydroxychalcones: H-atom vs. electron transfer mechanismYunsheng Xue, Youguang Zheng, Ling Zhang, et al.Pageof 697