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Partially relaxed ring closure conditions for geometrical algorithm to search the conformational space for minimum energy conformations
(Elsevier Science, 2001-02-28)
We have reported a systematic search method, GASCOS, for open chain compounds. An extension to cyclic structures was recently reported. In this paper, we propose a more complete range of tolerance for some of the bond ...
Binary cluster collision dynamics and minimum energy conformations
(ELSEVIER, 2013)
Binary cluster collision dynamics and minimum energy conformations
(ELSEVIER, 2013)
Validity of the minimum polarizability principle in molecular vibrations and internal rotations: An ab initio SCF study
(AMER CHEMICAL SOC, 1999)
Molecular vibrations in ammonia (NH3) and hydrogen sulfide (H2S), and internal rotations in hydrogen peroxide (HOOH), hydrogen thioperoxide (HSOH), hydrogen persulfide (HSSH), and ethylene (C2H4) are studied using ab initio ...
Theoretical study of the conformational energy hypersurface of cyclotrisarcosyl
(Versita, 2012-02)
The multidimensional Conformational Potential Energy Hypersurface (PEHS) of cyclotrisarcosyl was comprehensively investigated at the DFT (B3LYP/6-31G(d), B3LYP/6-31G(d,p) and B3LYP/6-311++G(d,p)), levels of theory. The ...
Binary cluster collision dynamics and minimum energy conformations
(Elsevier, 2013)
Conformational cooling and conformation selective aggregation in dimethyl sulfite isolated in solid rare gases
(Elsevier Science, 2006-08)
Dimethyl sulfite has three conformers of low energy, GG, GT and GG0 , which have significant populations in the gas phase at room temperature. According to theoretical predictions, the GT and GG0 conformers are higher in ...
Ab Initio and DFT Study of the conformational Energy Hypersurface of cyclic Gly-Gly-Gly
(American Chemical Society, 2009-10)
The multidimensional conformational potential energy hypersurface (PEHS) of cyclic Gly-Gly-Gly (1,4,7triazonane-2,5,8-trione) was comprehensively investigated at the Hartree-Fock (RHF/6-31G(d)) level of theory. The equilibrium ...