Ab Initio Benchmark Study of Nonadiabatic S1–S2 Photodynamics of cis- and trans-Hexatriene

2016 ◽  
Vol 120 (33) ◽  
pp. 6541-6556 ◽  
Author(s):  
A. Komainda ◽  
I. Lyskov ◽  
C. M. Marian ◽  
H. Köppel
Keyword(s):  
Ab Initio ◽  
Benchmark Study ◽  
Cis And Trans

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...

An ab Initio Benchmark Study of Hydrogen Bonded Formamide Dimers

2006 ◽  
Vol 110 (45) ◽  
pp. 12512-12518 ◽  
Author(s):  
Jann A. Frey ◽  
Samuel Leutwyler
Keyword(s):  
Ab Initio ◽  
Benchmark Study ◽  
Hydrogen Bonded

scholarly journals A benchmark study of ab initio gene prediction methods in diverse eukaryotic organisms

BMC Genomics ◽  
2020 ◽  
Vol 21 (1) ◽  
Author(s):  
Nicolas Scalzitti ◽  
Anne Jeannin-Girardon ◽  
Pierre Collet ◽  
Olivier Poch ◽  
Julie D. Thompson
Keyword(s):  
Ab Initio ◽  
Gene Prediction ◽  
Prediction Methods ◽  
Benchmark Study ◽  
Eukaryotic Organisms

Atomic charges and charge fluxes in cis and trans-C2H2X2 (X=F, Cl): an ab initio study

1991 ◽  
Vol 248 (3-4) ◽  
pp. 281-288 ◽  
Author(s):  
M.N. Ramos ◽  
R. Fausto ◽  
J.J.C. Teixeira-Dias ◽  
C. Castiglioni ◽  
M. Gussoni ◽  
...  
Keyword(s):  
Ab Initio ◽  
Atomic Charges ◽  
Ab Initio Study ◽  
Cis And Trans ◽  
In Cis

An approach to the structure and vibrational analysis of cis- and trans-3-chlorostyrene through IR/Raman and INS spectroscopies and theoretical ab initio/DFT calculations

2004 ◽  
Vol 6 (6) ◽  
pp. 1133-1143 ◽  
Author(s):  
J. M. Granadino-Roldán ◽  
M. Fernández-Gómez ◽  
A. Navarro ◽  
T. Peña Ruiz ◽  
U. A. Jayasooriya
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Vibrational Analysis ◽  
Cis And Trans ◽  
Ab Initio Dft

Isomers of the Uracil Dimer:  An ab Initio Benchmark Study

2007 ◽  
Vol 111 (13) ◽  
pp. 3534-3542 ◽  
Author(s):  
Jann A. Frey ◽  
Andreas Müller ◽  
Martin Losada ◽  
Samuel Leutwyler
Keyword(s):  
Ab Initio ◽  
Benchmark Study
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