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Vol. 119 (2011) ACTA PHYSICA POLONICA A No. 2 Proceedings of the 14th International Symposium Ultrafast Phenomena in Semiconductors, Vilnius 2010 Theoretical Investigation of Electronic Structure ...
. Electronic structural analysis provided frontier orbitals, molecular electronic potential maps, and vibrational assignments. Optimized conformations of alternariol are −1 within 5.2 kJ mol of the most stable ...
Halogen and solvent effects on the conformational , vibrational , and electronic characteristics of thiophene-2-carbaldehyde (T2C, C5H4OS) and thiophene-2-carbonyl-halogens [C5H3XOS, X = F (T2C-F), Cl ...
In the present study, the first quantum chemical calculations of structures and vibrational spectra of radicals of 1,4-naphthoquinone and 2-methoxy-1,4-benzoquinone that account for electron ...
The gas‐phase molecular structure of (CH3)3CSNO was investigated by using electron diffraction, allowing the first experimental geometrical parameters for an S‐nitrosothiol species to be elucidated ...
vibrations is discussed. 2. An analysis of the electronic structure of the various conformers of the molecule was made by the quantum-chemical CNDO/2 method with allowance for the d orbitals of the silicon ...
, and vibrational frequencies, have been computed for these molecules. Ionization energy, electronic affinity and energy gap were also computed. The results showed a suitable SDD basis sets were used to investigate ...
INVESTIGATION OF STRUCTURE OF DIMETHYLPHENYLPHOSPHINE BY MEANS OF GAS-PHASE ELECTRON DIFFRACTION AND VIBRATIONAL SPECTROSCOPY V. P. Novikov, V. I. Kolomeets, UDC 539.27+535.34 Yu. N. Syshchikov, L ...
We have investigated the structural , electronic , and vibrational properties of graphene oxide based on first-principles density-functional calculations. A twist-boat conformation is identified ...
. According to potential energy surface search, 5-methyl-4-(2-thizolylazo)resorcinol has eight conformers . All the structural parameters of the most stable conformer of 5-methyl-4-(2-thizolylazo)resorcinol ...
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