نتایج جستجو برای: ab inito calculation

تعداد نتایج: 143303  

2007
Jorge Marcelo Romero Soledad Bustillo Hugo Enrique Ramirez Maisuls Nelly Lidia Jorge Manuel Eduardo Gómez Vara Eduardo Alberto Castro Alicia H. Jubert

A thermochemical rather simple experimental technique is applied to determine the enthalpy of formation of Diperoxide of ciclohexanone. The study is complemented with suitable theoretical calculations at the semiempirical and ab initio levels. A particular satisfactory agreement between both ways is found for the ab initio calculation at the 6311G basis This set level. Some possible extensions ...

2013
Trygve Helgaker Philip J. Wilson Roger D. Amos Nicholas C. Handy

Recently, we introduced a new density-functional theory ~DFT! approach for the calculation of NMR shielding constants. First, a hybrid DFT calculation ~using 5% exact exchange! is performed on the molecule to determine Kohn–Sham orbitals and their energies; second, the constants are determined as in nonhybrid DFT theory, that is, the paramagnetic contribution to the constants is calculated from...

Journal: :Bulletin of the Chemical Society of Japan 1989

2014
Congwei Xie Qingfeng Zeng Artem R. Oganov Dong Dong

Articles you may be interested in First-principle calculation and assignment for vibrational spectra of Ba(Mg1/3Nb2/3)O3 microwave dielectric ceramic J. Melting of-Al2O3 and vitrification of the undercooled alumina liquid: Ab initio vibrational calculations and their thermodynamic implications Ab initio many-body study of the electronic and optical properties of MgAl2O4 spinel

1998
D. Y. Wang T. Peng J. Z. H. Zhang

In this paper, we explore the numerical feasibility of carrying out quantum dynamics calculations from ab initio points for gas phase chemical reactions. In this approach, the ab initio data are Ðrst generated from quantum chemistry programs on a coarse numerical grid and a quantum dynamics calculation is then carried out using data from these grids. A crucial step in the success of this method...

Journal: :The European Physical Journal A 2006

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