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

Gennady L. Gutsev; Puru Jena; Rodney J. Bartlett

doi:10.1063/1.478072

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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Electron affinity of NH: a coupled-cluster and Hartree-Fock density-functional-theory study

Chemical Physics Letters ◽

10.1016/s0009-2614(96)01410-8 ◽

1997 ◽

Vol 265 (1-2) ◽

pp. 12-18 ◽

Cited By ~ 17

Author(s):

Gennady L. Gutsev ◽

Rodney J. Bartlett

Keyword(s):

Density Functional Theory ◽

Electron Affinity ◽

Density Functional ◽

Coupled Cluster ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hartree Fock

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Tautomerism and polarizability in uracil: coupled cluster and density-functional theory study

Chemical Physics ◽

10.1016/j.chemphys.2004.05.002 ◽

2004 ◽

Vol 303 (1-2) ◽

pp. 27-36 ◽

Cited By ~ 44

Author(s):

S Millefiori ◽

A Alparone

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Coupled Cluster ◽

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 ◽

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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Comparison of coupled‐cluster results with a hybrid of Hartree–Fock and density functional theory

The Journal of Chemical Physics ◽

10.1063/1.463977 ◽

1992 ◽

Vol 97 (10) ◽

pp. 7528-7530 ◽

Cited By ~ 129

Author(s):

Gustavo E. Scuseria

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Coupled Cluster ◽

Functional Theory ◽

Hartree Fock

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A systematic comparison of molecular properties obtained using Hartree–Fock, a hybrid Hartree–Fock density‐functional‐theory, and coupled‐cluster methods

The Journal of Chemical Physics ◽

10.1063/1.467064 ◽

1994 ◽

Vol 100 (9) ◽

pp. 6550-6561 ◽

Cited By ~ 143

Author(s):

Nevin Oliphant ◽

Rodney J. Bartlett

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Molecular Properties ◽

Coupled Cluster ◽

Functional Theory ◽

Systematic Comparison ◽

Hartree Fock ◽

Coupled Cluster Methods ◽

Cluster Methods

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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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