The Franck–Condon structure of the 1A→1B transition of cis‐ and trans‐hexatriene: An ab initio modeling

1993 ◽  
Vol 98 (6) ◽  
pp. 4822-4829 ◽  
Author(s):  
Francesco Zerbetto ◽  
Marek Z. Zgierski
Keyword(s):  
Ab Initio ◽  
Ab Initio Modeling ◽  
Cis And Trans ◽  
Franck Condon

Ab initio modeling of boron clustering in silicon

2000 ◽  
Vol 77 (13) ◽  
pp. 2018-2020 ◽  
Author(s):  
Xiang-Yang Liu ◽  
Wolfgang Windl ◽  
Michael P. Masquelier
Keyword(s):  
Ab Initio ◽  
Ab Initio Modeling

Measurement and ab initio modeling of the inelastic neutron scattering of solid N-methylformamide

1998 ◽  
Vol 108 (1) ◽  
pp. 351-358 ◽  
Author(s):  
Petr Bouř ◽  
Cheok N. Tam ◽  
Jana Sopková ◽  
Frans R. Trouw
Keyword(s):  
Neutron Scattering ◽  
Ab Initio ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron ◽  
Ab Initio Modeling

Ab initio modeling of electrochemical interfaces and determination of electrode potentials

2021 ◽  
pp. 173-200
Author(s):  
Jia‐Bo Le ◽  
Xiao‐Hui Yang ◽  
Yong‐Bing Zhuang ◽  
Feng Wang ◽  
Jun Cheng
Keyword(s):  
Ab Initio ◽  
Ab Initio Modeling ◽  
Electrode Potentials ◽  
Electrochemical Interfaces

Ab Initio Modeling of Near-Edge EELS Spectra for Chemisorbed Molecules

2021 ◽  
Author(s):  
Haili Jia ◽  
Canhui Wang ◽  
Chao Wang ◽  
Paulette Clancy
Keyword(s):  
Ab Initio ◽  
Ab Initio Modeling

A rotational spectroscopic and ab initio study of cis and trans (-)-carveol: Further insights into conformational dynamics in monoterpenes and monoterpenoids

2021 ◽  
Author(s):  
Arsh Singh Hazrah ◽  
Mohamad al-Jabiri ◽  
Raiden Speelman ◽  
Wolfgang Jaeger
Keyword(s):  
Fourier Transform ◽  
Ab Initio ◽  
Conformational Dynamics ◽  
Ab Initio Study ◽  
Chirped Pulse ◽  
Rotational Spectra ◽  
Microwave Spectrometer ◽  
Cis And Trans

Broadband rotational spectra of cis- and trans- (-) carveol were recorded using a chirped pulse Fourier transform microwave spectrometer in the 2-6 GHz region. To aid in spectroscopic assignments a...

scholarly journals Fingerprinting Electronic Structure of Heme Iron by Ab Initio Modeling of Metal L-Edge X-ray Absorption Spectra

2018 ◽  
Vol 15 (1) ◽  
pp. 477-489 ◽  
Author(s):  
Meiyuan Guo ◽  
Erik Källman ◽  
Rahul V. Pinjari ◽  
Rafael C. Couto ◽  
Lasse Kragh Sørensen ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Absorption Spectra ◽  
Heme Iron ◽  
X Ray ◽  
Ab Initio Modeling ◽  
X Ray Absorption
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