Infrared spectra of thiouracils: experimental matrix isolation and ab initio Hartree-Fock, post-Hartree-Fock and density functional theory studies

1996 ◽  
Vol 13 (1) ◽  
pp. 23-40 ◽  
Author(s):  
Leszek Lapinski ◽  
Hanna Rostkowska ◽  
Maciej J. Nowak ◽  
Józef S. Kwiatkowski ◽  
Jerzy Leszczyński
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Infrared Spectra ◽  
Density Functional ◽  
Matrix Isolation ◽  
Functional Theory ◽  
Hartree Fock

scholarly journals Density functional tight binding: values of semi-empirical methods in an ab initio era

2014 ◽  
Vol 16 (28) ◽  
pp. 14368-14377 ◽  
Author(s):  
Qiang Cui ◽  
Marcus Elstner
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Tight Binding ◽  
Empirical Methods ◽  
Functional Theory ◽  
Hartree Fock ◽  
Semi Empirical

Semi-empirical (SE) methods are derived from Hartree–Fock (HF) or Density Functional Theory (DFT) by neglect and approximation of electronic integrals.

scholarly journals Ab initio and first principles theoretical investigations of triplet–triplet fluorescence in trimethylenemethane biradicals

RSC Advances ◽  
2016 ◽  
Vol 6 (87) ◽  
pp. 83668-83672 ◽  
Author(s):  
Yasunori Matsui ◽  
Kosuke Usui ◽  
Hiroshi Ikeda ◽  
Stephan Irle
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
First Principles ◽  
Density Functional ◽  
Theoretical Studies ◽  
Functional Theory ◽  
Hartree Fock ◽  
Theoretical Investigations

Theoretical studies on triplet–triplet (T1 → T0) fluorescence of the arylated trimethylenemethane (TMM) biradicals, 32˙˙, were carried out using post-Hartree–Fock ab initio and various first principles density functional theory methods.

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