Electronic Structure Study of the N2O Isomers Using Post-Hartree−Fock and Density Functional Theory Calculations

Feng Wang; Richard D. Harcourt

doi:10.1021/jp9930088

Electronic Structure Study of the N2O Isomers Using Post-Hartree−Fock and Density Functional Theory Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp9930088 ◽

2000 ◽

Vol 104 (6) ◽

pp. 1304-1310 ◽

Cited By ~ 25

Author(s):

Feng Wang ◽

Richard D. Harcourt

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Structure Study ◽

Functional Theory ◽

Hartree Fock

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Effect of Hartree–Fock pseudopotentials on local density functional theory calculations

Physical Chemistry Chemical Physics ◽

10.1039/c8cp00990b ◽

2018 ◽

Vol 20 (27) ◽

pp. 18844-18849 ◽

Cited By ~ 3

Author(s):

Hengxin Tan ◽

Yuanchang Li ◽

S. B. Zhang ◽

Wenhui Duan

Keyword(s):

Density Functional Theory ◽

Band Gap ◽

Density Functional ◽

Local Density ◽

Density Functional Theory Calculations ◽

Optimal Choice ◽

Functional Theory ◽

Hartree Fock ◽

Local Density Functional Theory ◽

Local Density Functional

Optimal choice of the element-specific pseudopotential improves the band gap.

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Electronic Structure of the Aqueous Vanadyl Ion Probed by 9 and 94 GHz EPR and Pulsed ENDOR Spectroscopies and Density Functional Theory Calculations

The Journal of Physical Chemistry B ◽

10.1021/jp992186y ◽

1999 ◽

Vol 103 (48) ◽

pp. 10627-10631 ◽

Cited By ~ 28

Author(s):

Christopher V. Grant ◽

William Cope ◽

James A. Ball ◽

Guenter G. Maresch ◽

Betty J. Gaffney ◽

...

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Vanadyl Ion

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Vibrational Assignments, First-Order Hyperpolarizability and Molecular Structure of 5-(2-Chlorphenyl)-7-nitro-2,3-dihydro-1,4-benzodiazepine-2-one by Hartree-Fock and Density Functional Theory Calculations

Asian Journal of Chemistry ◽

10.14233/ajchem.2013.14622 ◽

2013 ◽

Vol 25 (12) ◽

pp. 6771-6776 ◽

Cited By ~ 1

Author(s):

M. Prasath ◽

S. Muthu

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Vibrational Assignments ◽

First Order ◽

Hartree Fock

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An electronic structure study of acetone by electron momentum spectroscopy: a comparison with SCF, MRSD-CI and density functional theory

Chemical Physics ◽

10.1016/0301-0104(94)00225-8 ◽

1994 ◽

Vol 188 (2-3) ◽

pp. 109-129 ◽

Cited By ~ 43

Author(s):

Y. Zheng ◽

J.J. Neville ◽

C.E. Brion ◽

Y. Wang ◽

E.R. Davidson

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Structure Study ◽

Functional Theory ◽

Electron Momentum ◽

Electron Momentum Spectroscopy

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Tuning the electronic structure properties of MoS2 monolayers with carbon doping

Physical Chemistry Chemical Physics ◽

10.1039/c9cp00980a ◽

2019 ◽

Vol 21 (21) ◽

pp. 11168-11174 ◽

Cited By ~ 2

Author(s):

Wiliam Ferreira da Cunha ◽

Ramiro Marcelo dos Santos ◽

Rafael Timóteo de Sousa Júnior ◽

Renato Batista Santos ◽

Geraldo Magela e Silva ◽

...

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Electronic Properties ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Carbon Doping ◽

Functional Theory ◽

Structural And Electronic Properties ◽

Mos2 Monolayers ◽

Structure Properties

The structural and electronic properties of MoS2 sheets doped with carbon line domains are theoretically investigated through density functional theory calculations.

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A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems

The Journal of Chemical Physics ◽

10.1063/1.3700154 ◽

2012 ◽

Vol 136 (15) ◽

pp. 154101 ◽

Cited By ~ 292

Author(s):

Holger Kruse ◽

Stefan Grimme

Keyword(s):

Density Functional Theory ◽

Molecular Basis ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Basis Set ◽

Functional Theory ◽

Basis Set Superposition Error ◽

Hartree Fock ◽

Large Systems

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Electronic Structure Assessment: Combined Density Functional Theory Calculations and Ru L2,3-Edge X-ray Absorption Near-Edge Spectroscopy of Water Oxidation Catalyst

The Journal of Physical Chemistry C ◽

10.1021/jp405648h ◽

2013 ◽

Vol 117 (37) ◽

pp. 18994-19001 ◽

Cited By ~ 4

Author(s):

Igor Alperovich ◽

Dooshaye Moonshiram ◽

Javier J. Concepcion ◽

Yulia Pushkar

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Water Oxidation ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Oxidation Catalyst ◽

Functional Theory ◽

X Ray ◽

Structure Assessment ◽

X Ray Absorption

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Molecular Structure and IR Vibrational Analysis of 3-Acetamidophenol Using Hartree-Fock and Density Functional Theory Calculations

Asian Journal of Chemistry ◽

10.14233/ajchem.2015.17851 ◽

2015 ◽

Vol 27 (5) ◽

pp. 1759-1767

Author(s):

Kani Arici

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Density Functional ◽

Vibrational Analysis ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Hartree Fock

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The molecular structure and vibrational spectra of 3-acetyl-4-[N-(2′-aminopyridinyl)-3-amino]-3-buten-2-one by Hartree-Fock and density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2006.10.008 ◽

2007 ◽

Vol 67 (5) ◽

pp. 1201-1205 ◽

Cited By ~ 1

Author(s):

H. Feki ◽

N. Fourati ◽

Y. Abid ◽

C. Minot

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Hartree Fock

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Infrared and Raman Spectroscopy of Bis(4,4-dimethyl-2,5-cyclohexadien-1-ylidene). Vibrational Assignment by Hartree−Fock and Density Functional Theory Calculations and Depolarization Method

The Journal of Physical Chemistry A ◽

10.1021/jp973260k ◽

1998 ◽

Vol 102 (16) ◽

pp. 2679-2684 ◽

Cited By ~ 2

Author(s):

Bong Hyun Boo ◽

Sang Yeon Lee ◽

Hoon-Kyun Na

Keyword(s):

Density Functional Theory ◽

Raman Spectroscopy ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Vibrational Assignment ◽

Functional Theory ◽

Hartree Fock ◽

Infrared And Raman Spectroscopy

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