Ab initio Hartree-Fock and density functional theory study on characterization of 3-(5-methylthiazol-2-yldiazenyl)-2-phenyl-1H-indole

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2010.01.003 ◽

2010 ◽

Vol 75 (4) ◽

pp. 1362-1369 ◽

Author(s):

Halim Buyukuslu ◽

Mustafa Akdogan ◽

Gurcan Yildirim ◽

Cihan Parlak

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

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Ab initio Hartree–Fock and density functional theory study on molecular structures, energies, and vibrational frequencies of conformations of 2-hydroxy-3-nitropyridine and 3-hydroxy-2-nitropyridine

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2007.07.047 ◽

2008 ◽

Vol 70 (3) ◽

pp. 524-531 ◽

Author(s):

Fatih Ucun ◽

Vesile Güçlü ◽

Adnan Sağlam

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Vibrational Frequencies ◽

Molecular Structures ◽

Density Functional Theory Study ◽

Functional Theory ◽

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Spectroscopic identification of 2,4-pyrimidinedithiol; an experimental matrix isolation and ab initio Hartree–Fock and density functional theory study

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/s1386-1425(97)00278-3 ◽

1998 ◽

Vol 54 (5) ◽

pp. 685-693 ◽

Author(s):

Leszek Lapinski ◽

Maciej J. Nowak ◽

Robert Kołos ◽

Józef S. Kwiatkowski ◽

Jerzy Leszczyński

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Matrix Isolation ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hartree Fock ◽

Spectroscopic Identification

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Ab initio study of the gas-phase structure and electronic properties of M–CH3 (M=Li, Na) and M–CCH (M=Li, Na, K): A combined post-Hartree–Fock and density functional theory study

The Journal of Chemical Physics ◽

10.1063/1.480671 ◽

2000 ◽

Vol 112 (3) ◽

pp. 1178-1191 ◽

Author(s):

G. Scalmani ◽

J. L. Brédas ◽

V. Barone

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Gas Phase ◽

Phase Structure ◽

Density Functional ◽

Ab Initio Study ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hartree Fock ◽

Gas Phase Structure

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

10.1063/1.4736869 ◽

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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Mechanism of Formation of Biocidal Imidazolidin-4-one Derivatives: An Ab Initio Density-Functional Theory Study

The Journal of Physical Chemistry A ◽

10.1021/jp060879q ◽

2006 ◽

Vol 110 (24) ◽

pp. 7621-7627 ◽

Author(s):

Akin Akdag ◽

Michael L. McKee ◽

S. D. Worley

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Density Functional Theory Study ◽

Mechanism Of Formation ◽

Functional Theory

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Molecular structure, vibrational and chemical shift assignments of 8-hydroxy-1-methylquinolinium iodide hydrate by density functional theory (DFT) and ab initio Hartree-Fock (HF) calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2008.01.037 ◽

2008 ◽

Vol 71 (3) ◽

pp. 760-765 ◽

Author(s):

Yusuf Atalay ◽

Davut Avcı ◽

Adil Başoğlu

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Chemical Shift ◽

Ab Initio ◽

Density Functional ◽

Chemical Shift Assignments ◽

Functional Theory ◽

Hartree Fock ◽

Hf Calculations

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

Physical Chemistry Chemical Physics ◽

10.1039/c4cp00908h ◽

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

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Ab initio and density functional theory study of the cyanide radical hydrogen abstraction from hydrogen molecules

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(97)00261-3 ◽

1998 ◽

Vol 428 (1-3) ◽

pp. 55-59 ◽

Author(s):

Branko S. Jursic

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Hydrogen Abstraction ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hydrogen Molecules

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Electronic Spectrum of Tryptophan-Phenylalanine. A Correlated Ab Initio and Time-Dependent Density Functional Theory Study

The Journal of Physical Chemistry B ◽

10.1021/jp906969n ◽

2009 ◽

Vol 113 (51) ◽

pp. 16443-16448 ◽

Author(s):

Carine Clavaguéra ◽

François Piuzzi ◽

Jean-Pierre Dognon

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Electronic Spectrum ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dependent Density

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Ab initio density functional theory study of the electronic, dynamic, and thermoelectric properties of the crystalline pseudobinary chalcogenide (GeTe)x/(Sb2Te3)(x=1,2,3)

Physical Review B ◽

10.1103/physrevb.97.245205 ◽

2018 ◽

Vol 97 (24) ◽

Author(s):

Wilfredo Ibarra-Hernández ◽

Jean-Yves Raty

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Thermoelectric Properties ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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