Tautomerism and infrared spectra of 2-thiopurine: an experimental matrix isolation and theoretical ab initio and density functional theory study

2001 ◽  
Vol 57 (2) ◽  
pp. 375-383 ◽  
Author(s):  
Tetyana Stepanenko ◽  
Leszek Lapinski ◽  
Maciej J Nowak ◽  
Józef S Kwiatkowski ◽  
Jerzy Leszczynski
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Infrared Spectra ◽  
Density Functional ◽  
Matrix Isolation ◽  
Density Functional Theory Study ◽  
Functional Theory

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

Energetics of magnetic states in graphene nano-triangles: An ab-initio density functional theory study

2012 ◽  
Author(s):  
Albert K. Dearden ◽  
Swastik Kar ◽  
John Hagopian ◽  
Pulickel M. Ajayan ◽  
Saroj K. Nayak
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Magnetic States
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