Results 231 to 240 of about 631,655 (244)

Quantum plasmonics: from jellium models to ab initio calculations

Nanophotonics, 2016
Pablo Garcia Gonzalez, Johannes Feist, Angel Rubio   +2 more
exaly  

The determination of an accurate isotope dependent potential energy surface for water from extensive ab initio calculations and experimental data

Journal of Chemical Physics, 1997
exaly  

Ab initio calculations and vibrational structure of sulfanilamide

Journal of Molecular Structure, 2003
A Topaçli, C Topaçli
exaly  

???????????????????? ?????????????????? ?????????????????? ?????????? ???????????????????????????? ?????????????????????????? ?????????? ?????????????????????? ?? ?????????????? ???????????????????? ???????????? ?? ?????????????????? ???????????????? N7H: ???????????????????? ab initio ?????????????????????? ?? ??????????????

2019
???? ???????????? ab initio ???????????????? (MP2l6-31G**//HFl6-31G**) ?? ??????????????, ???????????????????? ???????????????????? ?????????????????? ???????????????????????? ?????????????????? ?? ???????????? ??????????????-?????????????????????? ??????????????????, ???????????????????????????? ???????????????????????????? ????????????-???????? ??? ??
openaire   +1 more source

On-the-fly ab initio molecular dynamics with multiconfigurational Ehrenfest method

Journal of Chemical Physics, 2012
Dmitrii Shalashilin, Kenichiro Saita
exaly  

AB INITIO MOLECULAR DYNAMICS

2019
openaire   +1 more source

Ab initio Modeling

2005
Jeffrey Skolnick, Yang Zhang, Andrzej Kolinski   +2 more
openaire   +1 more source

Ab Initio Simulations

2021
openaire   +1 more source

AB INITIO

Технологии и оборудование химической, биотехнологической и пищевой промышленности: материалы XVIII Всероссийской научно-практической конференции студентов, аспирантов и молодых ученых с международным участием (2123 мая 2025 года, г. Бийск)
openaire   +1 more source

An examination of ab initio results for the helium potential energy curve

Journal of Chemical Physics, 1991
exaly