Theoretical study of the water activation by a cobalt cation: Ab initio multireference theory versus density functional theory

Yoshihide Nakao; Kimihiko Hirao; Tetsuya Taketsugu

doi:10.1063/1.1336568

Theoretical study of the water activation by a cobalt cation: Ab initio multireference theory versus density functional theory

The Journal of Chemical Physics ◽

10.1063/1.1336568 ◽

2001 ◽

Vol 114 (12) ◽

pp. 5216-5223 ◽

Cited By ~ 9

Author(s):

Yoshihide Nakao ◽

Kimihiko Hirao ◽

Tetsuya Taketsugu

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Theoretical Study ◽

Functional Theory ◽

Water Activation ◽

Theory Versus ◽

Cobalt Cation

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ChemInform Abstract: Stable Carbocations. Part 300. 13C NMR Spectroscopic and Density Functional Theory (DFT), ab initio, and IGLO Theoretical Study of Protonated Cycloalkylcarboxylic Acids (Carboxonium Ions) and Their Acyl Cations (Oxocarbenium Ions).

ChemInform ◽

10.1002/chin.199702036 ◽

2010 ◽

Vol 28 (2) ◽

pp. no-no

Author(s):

G. K. S. PRAKASH ◽

G. RASUL ◽

G. LIANG ◽

G. A. OLAH

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

13C Nmr ◽

Density Functional ◽

Theoretical Study ◽

Functional Theory ◽

Oxocarbenium Ions

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13C NMR Spectroscopic and Density Functional Theory (DFT), ab Initio, and IGLO Theoretical Study of Protonated Cycloalkylcarboxylic Acids (Carboxonium Ions) and Their Acyl Cations (Oxocarbenium Ions)

World Scientific Series in 20th Century Chemistry - Across Conventional Lines ◽

10.1142/9789812791405_0064 ◽

2003 ◽

pp. 343-347

Author(s):

G. K. Surya Prakash ◽

Golam Rasul ◽

G. Liang ◽

G. A. Olah

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

13C Nmr ◽

Density Functional ◽

Theoretical Study ◽

Functional Theory ◽

Oxocarbenium Ions

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Molecular structure and vibrational IR spectra of the system and its thio and seleno analogs: density functional theory versus conventional ab initio calculations

Journal of Molecular Structure ◽

10.1016/0022-2860(95)09075-4 ◽

1996 ◽

Vol 376 (1-3) ◽

pp. 325-342 ◽

Cited By ~ 22

Author(s):

Józef S. Kwiatkowski ◽

Jerzy Leszczynski

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Ir Spectra ◽

Ab Initio Calculations ◽

Ab Initio ◽

Density Functional ◽

Functional Theory ◽

Theory Versus

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Density functional estimations of Heisenberg exchange constants in oligonuclear magnetic compounds: Assessment of density functional theory versus ab initio

The Journal of Chemical Physics ◽

10.1063/1.3264570 ◽

2009 ◽

Vol 131 (22) ◽

pp. 224316 ◽

Cited By ~ 12

Author(s):

Samir Zein ◽

Mahboubeh Poor Kalhor ◽

Liviu F. Chibotaru ◽

Henry Chermette

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Functional Theory ◽

Heisenberg Exchange ◽

Theory Versus ◽

Exchange Constants ◽

Magnetic Compounds

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A theoretical study of Si4H2 cluster with ab initio and density functional theory methods

The Journal of Chemical Physics ◽

10.1063/1.1316032 ◽

2001 ◽

Vol 114 (3) ◽

pp. 1278-1285 ◽

Cited By ~ 6

Author(s):

Wen-Ning Wang ◽

Hai-Rong Tang ◽

Kang-Nian Fan ◽

Suehiro Iwata

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Theoretical Study ◽

Functional Theory

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13C NMR Spectroscopic and Density Functional Theory (DFT),ab Initio, and IGLO Theoretical Study of Protonated Cycloalkylcarboxylic Acids (Carboxonium Ions) and Their Acyl Cations (Oxocarbenium Ions)1

The Journal of Physical Chemistry ◽

10.1021/jp961676c ◽

1996 ◽

Vol 100 (39) ◽

pp. 15805-15809 ◽

Cited By ~ 10

Author(s):

G. K. Surya Prakash ◽

Golam Rasul ◽

G. Liang ◽

G. A. Olah

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

13C Nmr ◽

Density Functional ◽

Theoretical Study ◽

Functional Theory ◽

Oxocarbenium Ions

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Theoretical study of the photoelectron spectrum of ethyl formate: Ab initio and density functional theory investigation

The European Physical Journal Special Topics ◽

10.1140/epjst/e2013-02003-2 ◽

2013 ◽

Vol 222 (9) ◽

pp. 2257-2266 ◽

Cited By ~ 6

Author(s):

M. Łabuda ◽

J. Guthmuller

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Photoelectron Spectrum ◽

Theoretical Study ◽

Ethyl Formate ◽

Functional Theory

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Gas phase isomerization enthalpies of organic compounds: A semiempirical, density functional theory, and ab initio post-Hartree–Fock theoretical study

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2010.02.030 ◽

2010 ◽

Vol 948 (1-3) ◽

pp. 102-107 ◽

Cited By ~ 33

Author(s):

Sierra Rayne ◽

Kaya Forest

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Gas Phase ◽

Organic Compounds ◽

Density Functional ◽

Theoretical Study ◽

Functional Theory ◽

Hartree Fock

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Theoretical study on reactions of alkene molecules on H-terminated Si(111): Density functional theory and ab initio molecular dynamics

Chemical Physics Letters ◽

10.1016/j.cplett.2007.02.049 ◽

2007 ◽

Vol 438 (1-3) ◽

pp. 53-58 ◽

Cited By ~ 7

Author(s):

Haihui Jiang ◽

Shiling Yuan ◽

Gang Liu ◽

Qilong Wang

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Theoretical Study ◽

Ab Initio Molecular Dynamics ◽

Functional Theory

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Theoretical study on the second hyperpolarizabilities of tetrathiafulvalene (TTF) and tetrathiapentalene (TTP) using highly correlated ab initio MO and the density functional theory methods

Synthetic Metals ◽

10.1016/j.synthmet.2005.12.016 ◽

2006 ◽

Vol 156 (5-6) ◽

pp. 375-378

Author(s):

Satoru Yamada ◽

Masayoshi Nakano ◽

Ryohei Kishi ◽

Suguru Ohta ◽

Hideaki Takahashi ◽

...

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Theoretical Study ◽

Functional Theory ◽

The Density Functional Theory ◽

Ab Initio Mo ◽

Highly Correlated

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