Hartree−Fock and Density Functional Theory Study of α-Cyclodextrin Conformers

Verónica Jiménez; Joel B. Alderete

doi:10.1021/jp073011o

Hartree−Fock and Density Functional Theory Study of α-Cyclodextrin Conformers

The Journal of Physical Chemistry A ◽

10.1021/jp073011o ◽

2008 ◽

Vol 112 (4) ◽

pp. 678-685 ◽

Cited By ~ 13

Author(s):

Verónica Jiménez ◽

Joel B. Alderete

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hartree Fock

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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 ◽

Cited By ~ 19

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 ◽

Hartree Fock

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Hartree-Fock and density functional theory study of remote substituent effects on heterolytic Fe-N bond energies ofp-G-C6H4NHFe(CO)2(η5-C5H5) andp-G-C6H4N(COMe)Fe(CO)2(η5-C5H5)

Journal of Physical Organic Chemistry ◽

10.1002/poc.3014 ◽

2012 ◽

Vol 25 (12) ◽

pp. 1275-1285 ◽

Cited By ~ 7

Author(s):

Qing Zeng ◽

Zucheng Li ◽

Yujie Zhang ◽

Zhirong Sun ◽

Yingzi Wang ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Substituent Effects ◽

Density Functional Theory Study ◽

Bond Energies ◽

Functional Theory ◽

Hartree Fock ◽

Remote Substituent

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A comparative post-Hartree–Fock and density functional theory study of monochalcogenide diatomic molecules

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2008.05.018 ◽

2008 ◽

Vol 863 (1-3) ◽

pp. 79-83 ◽

Cited By ~ 7

Author(s):

Mâamar Rekhis ◽

Ourida Ouamerali ◽

Laurent Joubert ◽

Vincent Tognetti ◽

Carlo Adamo

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Diatomic Molecules ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hartree Fock

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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 ◽

Cited By ~ 20

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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A hybrid Hartree–Fock density functional theory study of LixNi1 xO

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/16/27/015 ◽

2004 ◽

Vol 16 (27) ◽

pp. S2811-S2825 ◽

Cited By ~ 3

Author(s):

W C Mackrodt ◽

D S Middlemiss

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hartree Fock

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Cu2ZnSnS4as a potential photovoltaic material: A hybrid Hartree-Fock density functional theory study

Physical Review B ◽

10.1103/physrevb.79.115126 ◽

2009 ◽

Vol 79 (11) ◽

Cited By ~ 342

Author(s):

Joachim Paier ◽

Ryoji Asahi ◽

Akihiro Nagoya ◽

Georg Kresse

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hartree Fock ◽

Photovoltaic Material

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Thermodynamical stability of CH3ONO and CH3ONO−: A coupled-cluster and Hartree–Fock-density-functional-theory study

The Journal of Chemical Physics ◽

10.1063/1.478072 ◽

1999 ◽

Vol 110 (1) ◽

pp. 403-411 ◽

Cited By ~ 18

Author(s):

Gennady L. Gutsev ◽

Puru Jena ◽

Rodney J. Bartlett

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Coupled Cluster ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hartree Fock

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Hybrid Hartree–Fock-density functional theory study of V2O5 three phases: Comparison of bulk and layer stability, electron and phonon properties

Acta Materialia ◽

10.1016/j.actamat.2014.04.068 ◽

2014 ◽

Vol 75 ◽

pp. 246-258 ◽

Cited By ~ 13

Author(s):

Vitaly V. Porsev ◽

Andrei V. Bandura ◽

Robert A. Evarestov

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hartree Fock ◽

Phonon Properties ◽

Three Phases

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Comparative Hartree-Fock and density-functional theory study of cubic and hexagonal diamond

Philosophical Magazine B ◽

10.1080/13642810208222938 ◽

2002 ◽

Vol 82 (17) ◽

pp. 1767-1776 ◽

Cited By ~ 24

Author(s):

A. S. Barnard ◽

S. P. Russo ◽

I. K. Snook

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hartree Fock ◽

Hexagonal Diamond

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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 ◽

Cited By ~ 21

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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