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Journal of Molecular Graphics & Modelling|June 9, 2026
Complete set of isodesmic reactions for the accurate thermochemistry of three- and four-atom CNO-compoundsSergey L Khursan, Ekaterina S AkhmetshinaJournal of Molecular Graphics & Modelling|June 10, 2026
Li-functionalized hydroxy cycloparaphenylene nanohoops for reversible H2 physisorption: A DFT studyMarisol Ibarra Rodríguez, M Esther Sánchez Castro, Sergio López Martínez, et al.Journal of Molecular Graphics & Modelling|April 24, 2009
Predictive modeling of the total deactivation rate constant of singlet oxygen by heterocyclic compoundsAndrew G Mercader, Pablo R Duchowicz, Francisco M Fernández, et al.Journal of Molecular Graphics & Modelling|September 19, 2008
Carcinogenic carbocyclic and heterocyclic aromatic amines: a DFT study concerning their mutagenic potencyGabriela L BoroskyJournal of Molecular Graphics & Modelling|July 26, 2008
Development of quantitative structure-property relationships for predictive modeling and design of energetic materialsJason A Morrill, Edward F C ByrdJournal of Molecular Graphics & Modelling|May 12, 2009
Theoretical study on the trans-cis isomerization and initial decomposition of energetic azofurazan and azoxyfurazanLuoxin Wang, Xinlin Tuo, Changhai Yi, et al.Journal of Molecular Graphics & Modelling|January 9, 2009
Isomerization and electronic relaxation of azobenzene after being excited to higher electronic statesLuoxin Wang, Weilin Xu, Changhai Yi, et al.Journal of Molecular Graphics & Modelling|July 24, 2009
A partial exploration of the potential energy surfaces of SCN and HSCN: implications for the enzyme-mediated detoxification of cyanideMark A ZottolaJournal of Molecular Graphics & Modelling|January 7, 2015
DFT studies of the formation of furanoid derivatives of ammonium chloridesJustyna Wielińska, Beata Liberek, Andrzej NowackiJournal of Molecular Graphics & Modelling|July 29, 2014
Theoretical studies on kinetics, mechanism and thermochemistry of gas-phase reactions of HFE-449mec-f with OH radicals and Cl atomRamesh Chandra Deka, Bhupesh Kumar MishraPageof 408