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Spanning QTAIM topology phase diagrams of water isomers W4, W5 and W6
(ROYAL SOC CHEMISTRY, 2011-01-01)
Structural and chemical properties of the small water clusters W 4, W5 and W6 are investigated with the theory of atoms and molecules (QTAIM). For the W4, W5 and W 6 clusters, nine, fourteen and twenty-seven conformers, ...
(H 3N-BH 3) 4: The ammonia borane tetramer
(ROYAL SOC CHEMISTRY, 2012-01-01)
For this special edition of PCCP dealing with prediction of new molecules using quantum mechanical methods, we propose a structure for (H 3N-BH 3) 4, the isolated ammonia borane tetramer in gas phase, for which there are ...
New stable phases of glycine crystals
(Elsevier BV, 2020-02-01)
A Density Functional Theory (DFT) study of the electronic, energetic, dynamical, and mechanical properties of new glycine molecular crystals is presented here. Our search of the potential energy surface (PES) reproduces ...
Microsolvation of methylmercury: structures, energies, bonding and NMR constants (Hg-199, C-13 and O-17)
(ROYAL SOC CHEMISTRY, 2016-01-21)
Hartree-Fock (HF) and second order perturbation theory (MP2) calculations within the scalar and full relativistic frames were carried out in order to determine the equilibrium geometries and interaction energies between ...
New stable phases of glycine crystals
(Elsevier BV, 2020-02-01)
A Density Functional Theory (DFT) study of the electronic, energetic, dynamical, and mechanical properties of new glycine molecular crystals is presented here. Our search of the potential energy surface (PES) reproduces ...
Experimental and theoretical studies of the [3,3]- sigmatropic rearrangement of prenyl azides
(Royal Society of Chemistry, 2021)