scholarly journals Ab Initio and DFT Electronic Structure Methods

2018 ◽  
pp. 261-268
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Electronic Structure Methods ◽  
Ab Initio And Dft

scholarly journals Ab initio thermodynamic properties and their uncertainties for crystalline α-methanol

2017 ◽  
Vol 19 (44) ◽  
pp. 29940-29953 ◽  
Author(s):  
Ctirad Červinka ◽  
Gregory J. O. Beran
Keyword(s):  
Electronic Structure ◽  
Low Temperature ◽  
Thermodynamic Properties ◽  
Ab Initio ◽  
Molecular Crystals ◽  
Electronic Structure Methods

To investigate the performance of quasi-harmonic electronic structure methods for modeling molecular crystals at finite temperatures and pressures, thermodynamic properties are calculated for the low-temperature α polymorph of crystalline methanol and their computational uncertainties are analyzed.

scholarly journals Novel organic material with potential NLO application - electronic and spectroscopic properties

2008 ◽  
Vol 6 (4) ◽  
pp. 592-599 ◽  
Author(s):  
B.B. Koleva ◽  
T. Kolev ◽  
R. Nikolova ◽  
Y. Zagraniarsky ◽  
M. Spiteller
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Ir Spectroscopy ◽  
Ab Initio ◽  
Organic Material ◽  
Spectroscopic Properties ◽  
Thermal Methods ◽  
Polarized Ir Spectroscopy ◽  
Cosy Nmr ◽  
Ab Initio And Dft

AbstractNovel dicyanoisophorone derivative, (E)-2-(3-(4-aminostyryl)-5,5-dimethylcyclohex-2-enylidene)malononitrile, is synthesized and its structure elucidated by means of conventional and linear polarized IR-spectroscopy of oriented colloids in nematic host, 1H, 13C, 1H, 1H-COSY NMR, HPLC tandem ESI MS-MS spectrometry, UV-VIS and thermal methods. Ab initio and DFT level of theory are used to theoretically obtain the electronic structure and optical properties, both in ground and exited state, of the compound.

scholarly journals Ab initio and semi-empirical Molecular Dynamics simulations of chemical reactions in isolated molecules and in clusters

2014 ◽  
Vol 16 (21) ◽  
pp. 9760-9775 ◽  
Author(s):  
R. B. Gerber ◽  
D. Shemesh ◽  
M. E. Varner ◽  
J. Kalinowski ◽  
B. Hirshberg
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Chemical Reactions ◽  
Recent Progress ◽  
Electronic Structure Methods ◽  
Dynamics Simulations ◽  
Semi Empirical ◽  
Trajectory Simulations

Recent progress in “on-the-fly” trajectory simulations of molecular reactions, using different electronic structure methods is discussed, with analysis of the insights that such calculations can provide and of the strengths and limitations of the algorithms available.

Electronic Structure and Chemical Bonding in the OTi–N2Complexes: A Systematic ab Initio and DFT Study

2013 ◽  
Vol 117 (21) ◽  
pp. 4462-4471 ◽  
Author(s):  
Asma Marzouk ◽  
Bruno Madebène ◽  
M. Esmaïl Alikhani
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Chemical Bonding ◽  
Dft Study ◽  
Ab Initio And Dft
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