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Infrared spectroscopy and ab initio computation in conformer determination of keto ester and diketo triphenylphosphonium ylides
(Elsevier, 2009)
For stabilized triphenylphosphonium keto ester ylides acyl stretching frequencies of the anti ester group from HF/6-31G(d) calculations fit experimental values with Scale Factor, SF = 0.866, as estimated earlier for the ...
Ab initio study of F-centers in alkali halides
(Elsevier, 2017-11)
The structural and electronic properties of an electron trapped at vacant anion site in alkali halides are investigated using first principles electronic structure calculations with the supercell method. In order to determine ...
DFT Calculations of the Molecular Force Field of Vanadyl Nitrate, VO(NO3)3
(Wiley VCH Verlag, 2009)
DFT study of alpha-alanine as a function of the medium polarity
(Elsevier B.V., 2014)
Improved atomistic Monte Carlo models based on ab-initio -trained neural networks: Application to FeCu and FeCr alloys
(American Physical Society, 2017-06)
We significantly improve the physical models underlying atomistic Monte Carlo (MC) simulations, through the use of ab initio fitted high-dimensional neural network potentials (NNPs). In this way, we can incorporate energetics ...
Solvent effects on the structure and dipole moment of resorcinol
(Elsevier Science, 2004-04)
With the specific aim of explaining the dipole moment (DM) of resorcinol in water, we investigated the molecular conformations and solute-solvent interactions of resorcinol in ethanol, methanol and water. In this work, ...
The T-2 phase in the Nb-Si-B system studied by ab initio calculations and synchrotron X-ray diffraction
(ACADEMIC PRESS INC ELSEVIER SCIENCESAN DIEGO, 2012)
The solid solution based on Nb5Si3 (Cr5B3 structure type, D8(l), tl32, 14/mcm, No140, a=6.5767 angstrom, c=11.8967 angstrom) in the Nb-Si-B system was studied from the structural and thermodynamic point of view both ...