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Theoretical and photoluminescence studies on the d10-s2 AuI-TlI interaction in extended unsupported chains
(2003)
The reactions of solutions of
TlPF6 and OPPh3 in tetrahydrofuran or
acetone with NBu4[AuR2] (R C6Cl5 ,
C6F5) gave the new complexes
[Au(C6Cl5)2]2[Tl(OPPh3)][Tl(OPPh3)(L)]
(L THF (1), acetone (2)) and the
previously ...
High Coverage of H2, CH4, NH3 and H2O on (110) SnO2 Nanotubes
(2020-01-01)
We start with short review of inorganic nanotubes leading to gas sensors, which among others, can be important application of semiconductor oxides. We investigate the interaction of H2, CH4, NH3 and H2O gases at high ...
DFT calculations of structure and vibrational properties of 2,2,2-trichloroethylacetate, CH3CO2CH2CCl3
(Elsevier, 2013-12)
The molecular structure and conformational properties of 2,2,2-trichloroethylacetate, CH3CO2CH2CCl3, were determined by ab initio (MP2) and DFT quantum chemical calculations at different levels of theory. The theoretical ...
Exhaustive exploration of the conformational landscape of mono- and disubstituted fivemembered rings by DFT and MP2 calculations
(Royal Society of Chemistry, 2020)
Análise estrutural e eletrônica de pequenos peptídeos de Alanina: um estudo de métodos in silicoStructural and electronic analysis of short alanine peptides: an in silico study
(Universidade Federal do Rio Grande do NorteBrasilUFRNBiomedicinaDepartamento de Biofísica e Farmacologia, 2023)
LDA or GGA? A combined experimental inelastic neutron scattering and ab initio lattice dynamics study of alkali metal hydrides
(Elsevier Science, 2005-10)
In a previous work, we carried out inelastic neutron scattering (INS) spectroscopy experiments and preliminary first principles calculations on alkali metal hydrides. The complete series of alkali metal hydrides, LiH, NaH, ...
Simulação de filmes ultrafinos do líquido iônico [C4C1Im]+[BF4]-suportado em gama-alumina usando cálculos ab initio
(Universidade Federal de Juiz de Fora (UFJF)BrasilICE – Instituto de Ciências ExatasPrograma de Pós-graduação em QuímicaUFJF, 2017)
A systematic electronic structure study of the O–O bond dissociation energy of hydrogen peroxide and the electron affinity of the hydroxyl radical
(Springer New York LLC, 2018)
© 2018, Springer-Verlag GmbH Germany, part of Springer Nature. Hydroxyl radical reduction and peroxide bond breaking in hydrogen peroxide are reactions involved in various processes such as the Fenton reaction, which has ...
A TD-DFT basis set and density functional assessment for the calculation of electronic excitation energies of fluorene
(Wiley-blackwellHobokenEUA, 2012)
A theoretical study of the tautomerism and vibrational spectra of 4,5-diamine-2,6-dimercaptopyrimidine
(Sociedade Brasileira de Química, 2008)
The 4,5-diamine-2,6-dimercaptopyrimidine (DADMcP) compound is an interesting multifunctional species exhibiting a rather complex tautomerism, encompassing nine tautomeric forms. Investigation of tautomerism in this compound ...