Conformational stability, vibrational assignments of 2,3-dihydroxy benzaldehyde as supported by ab initio, hybrid density functional theory and normal coordinate analysis

Journal of Molecular Structure ◽

10.1016/j.molstruc.2013.01.039 ◽

2013 ◽

Vol 1038 ◽

pp. 52-61 ◽

Cited By ~ 4

Author(s):

V. Balachandran ◽

V. Karpagam

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Conformational Stability ◽

Normal Coordinate Analysis ◽

Hybrid Density Functional Theory ◽

Normal Coordinate ◽

Functional Theory ◽

Vibrational Assignments ◽

Hybrid Density Functional

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FT-Raman and infrared spectra and vibrational assignments for 3-chloro-4-methoxybenzaldehyde, as supported by ab initio, hybrid density functional theory and normal coordinate calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2006.12.050 ◽

2007 ◽

Vol 68 (3) ◽

pp. 710-717 ◽

Cited By ~ 34

Author(s):

C.S. Hiremath ◽

Jayashree Yenagi ◽

J. Tonannavar

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Infrared Spectra ◽

Density Functional ◽

Hybrid Density Functional Theory ◽

Normal Coordinate ◽

Functional Theory ◽

Vibrational Assignments ◽

Hybrid Density Functional ◽

Ft Raman

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Advanced ab initio and hybrid density functional theory evaluation of the atomization energies, bond dissociation pathways, and heats of formation of the two isomers of HClO4

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(01)00431-6 ◽

2001 ◽

Vol 546 (1-3) ◽

pp. 89-97 ◽

Cited By ~ 6

Author(s):

Abraham F. Jalbout ◽

Fouad N. Jalbout ◽

Hadi Y. Alkahby

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Heats Of Formation ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Bond Dissociation ◽

Theory Evaluation ◽

Hybrid Density Functional

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Hybrid density functional theory and quadratic complete basis set ab initio computational study of structural properties, vibrational spectra, and bond dissociation energy for methyl aluminum and methyl gallium

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(97)00262-5 ◽

1998 ◽

Vol 428 (1-3) ◽

pp. 61-66 ◽

Cited By ~ 39

Author(s):

Branko S. Jursic

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Computational Study ◽

Basis Set ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Complete Basis Set ◽

Hybrid Density Functional

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High level ab initio and a hybrid density functional theory study of the bond dissociation energies and heats of formation for FOOF and FOOCl

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(98)00253-x ◽

1999 ◽

Vol 459 (1-3) ◽

pp. 23-27 ◽

Cited By ~ 14

Author(s):

Branko S. Jursic

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Hybrid Density Functional Theory ◽

Bond Dissociation Energies ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dissociation Energies ◽

High Level ◽

Hybrid Density Functional

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Complete basis set, the MP2 ab initio, and hybrid density functional theory evaluation of ionization potential and electron affinity for PH, PH2, PHF, PF, and PF2

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(99)00327-9 ◽

2000 ◽

Vol 507 (1-3) ◽

pp. 11-16 ◽

Cited By ~ 11

Author(s):

B.S Jursic

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Electron Affinity ◽

Density Functional ◽

Basis Set ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Theory Evaluation ◽

Complete Basis Set ◽

Hybrid Density Functional

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High level of ab initio and hybrid density functional theory study of electron affinities for some multi-spin diatomic molecules

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(98)00196-1 ◽

1998 ◽

Vol 453 (1-3) ◽

pp. 149-152 ◽

Cited By ~ 13

Author(s):

Branko S Jursic

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Diatomic Molecules ◽

Hybrid Density Functional Theory ◽

Electron Affinities ◽

Density Functional Theory Study ◽

Functional Theory ◽

High Level ◽

Hybrid Density Functional

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Conformational Structure of Gaseous 3-Chloropropanoyl Chloride by Electron Diffraction, Normal Coordinate Analysis, and ab Initio Molecular Orbital, and Density Functional Theory Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp064187d ◽

2006 ◽

Vol 110 (38) ◽

pp. 11136-11144 ◽

Cited By ~ 1

Author(s):

Tore H. Johansen ◽

Kolbjørn Hagen

Keyword(s):

Density Functional Theory ◽

Electron Diffraction ◽

Ab Initio ◽

Molecular Orbital ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Normal Coordinate Analysis ◽

Conformational Structure ◽

Normal Coordinate ◽

Functional Theory

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Ab initio and hybrid density functional theory studies of the forward and reverse barriers for the C2H4 + H → C 2H5 reaction

Journal of the Chemical Society Perkin Transactions 2 ◽

10.1039/a603269i ◽

1997 ◽

pp. 637-642 ◽

Cited By ~ 27

Author(s):

Branko S. Jursic

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Hybrid Density Functional

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Erratum to “Advanced ab initio and hybrid density functional theory evaluation of the atomization energies, bond dissociation pathways, and heats of formation of the two isomers of HClO4” [J. Mol. Struct. (Theochem) 546 (2001) 89–97]

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(02)00315-9 ◽

2002 ◽

Vol 594 (1-2) ◽

pp. 127

Author(s):

Abraham F Jalbout ◽

Fouad N Jalbout ◽

Hadi Y Alkahby

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Heats Of Formation ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Bond Dissociation ◽

Theory Evaluation ◽

Hybrid Density Functional

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Vibrational analysis and ionization potentials of XCH3 (X=Be,Mg,Ca) calculated by hybrid density functional theory and high order ab initio methods

Chemical Physics Letters ◽

10.1016/s0009-2614(01)00415-8 ◽

2001 ◽

Vol 340 (5-6) ◽

pp. 571-580 ◽

Cited By ~ 17

Author(s):

Abraham F. Jalbout

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Vibrational Analysis ◽

High Order ◽

Ionization Potentials ◽

Hybrid Density Functional Theory ◽

Ab Initio Methods ◽

Functional Theory ◽

Hybrid Density Functional

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