Results 301 to 310 of about 1,053,365 (324)
Some of the next articles are maybe not open access.
Iterative minimization techniques for ab initio total energy calculations: molecular dynamics and co
, 1992M. Payne +4 more
semanticscholar +1 more source
2022
The optimization of geometry for theground and the first excited triplet states of HOBr molecule is spent. The vibrational and rotational constants and alsoinfra-red absorption spectrum intensities have been calculated by multi-configuration self-consistent field method in the different basis sets.
openaire +1 more source
The optimization of geometry for theground and the first excited triplet states of HOBr molecule is spent. The vibrational and rotational constants and alsoinfra-red absorption spectrum intensities have been calculated by multi-configuration self-consistent field method in the different basis sets.
openaire +1 more source
2016
Both the electronic spectrum of the edge dislocation in crystalline Si and the electronic spectrum of supercell with 64 Si atoms and one oxygen atom in the interstitial position are calculated, using the density functional theory within the generalized gradient approximation.
openaire +1 more source
Both the electronic spectrum of the edge dislocation in crystalline Si and the electronic spectrum of supercell with 64 Si atoms and one oxygen atom in the interstitial position are calculated, using the density functional theory within the generalized gradient approximation.
openaire +1 more source
Ab initio molecular dynamics for open-shell transition metals.
Physical Review B (Condensed Matter), 1993G. Kresse, J. Hafner
semanticscholar +1 more source
2019
???? ???????????? ab initio ???????????????? (MP2l6-31G**//HFl6-31G**) ?? ??????????????, ???????????????????? ???????????????????? ?????????????????? ???????????????????????? ?????????????????? ?? ???????????? ??????????????-?????????????????????? ??????????????????, ???????????????????????????? ???????????????????????????? ????????????-???????? ??? ??
openaire +1 more source
???? ???????????? ab initio ???????????????? (MP2l6-31G**//HFl6-31G**) ?? ??????????????, ???????????????????? ???????????????????? ?????????????????? ???????????????????????? ?????????????????? ?? ???????????? ??????????????-?????????????????????? ??????????????????, ???????????????????????????? ???????????????????????????? ????????????-???????? ??? ??
openaire +1 more source