Calculation of Vibrational Spectra of Linear Tetrapyrroles. 1. Global Sets of Scaling Factors for Force Fields Derived by ab Initio and Density Functional Theory Methods

Ildikó Magdó; Károly Németh; Franz Mark; Peter Hildebrandt; Kurt Schaffner

doi:10.1021/jp983101g

Calculation of Vibrational Spectra of Linear Tetrapyrroles. 1. Global Sets of Scaling Factors for Force Fields Derived by ab Initio and Density Functional Theory Methods

The Journal of Physical Chemistry A ◽

10.1021/jp983101g ◽

1999 ◽

Vol 103 (2) ◽

pp. 289-303 ◽

Cited By ~ 22

Author(s):

Ildikó Magdó ◽

Károly Németh ◽

Franz Mark ◽

Peter Hildebrandt ◽

Kurt Schaffner

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Force Fields ◽

Scaling Factors ◽

Functional Theory ◽

Linear Tetrapyrroles ◽

Calculation Of Vibrational Spectra

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The use of the hybrid density functional theory (DFT) approach for calculation of vibrational spectra: nitromethane

Russian Chemical Bulletin ◽

10.1007/bf02495240 ◽

1997 ◽

Vol 46 (12) ◽

pp. 1992-1995 ◽

Cited By ~ 3

Author(s):

I. V. Tokmakov ◽

V. A. Shlyapochnikov

Keyword(s):

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Hybrid Density Functional ◽

Calculation Of Vibrational Spectra

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Ab initio and density functional theory calculations of molecular structure and vibrational spectra of 4-(2-Hydroxyethyl) piperazine-1-ethanesulfonic acid

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2015.07.084 ◽

2016 ◽

Vol 152 ◽

pp. 509-522 ◽

Cited By ~ 7

Author(s):

J. Sharmi Kumar ◽

T.S. Renuga Devi ◽

G.R. Ramkumaar ◽

A. Bright

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Ethanesulfonic Acid ◽

Hydroxyethyl Piperazine

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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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Ab initio Hartree–Fock and density functional theory investigations on the conformational stability, molecular structure and vibrational spectra of 3-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)benzo[d]thiazol-2(3H)-one

Journal of Molecular Structure ◽

10.1016/j.molstruc.2010.07.022 ◽

2010 ◽

Vol 980 (1-3) ◽

pp. 230-244 ◽

Cited By ~ 25

Author(s):

İsa Sıdır ◽

Yadigar Gülseven Sıdır ◽

Erol Taşal ◽

Cemil Öğretir

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Conformational Stability ◽

Functional Theory ◽

Hartree Fock

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Molecular structure and vibrational spectra of 4-tert-butylpyridine by density functional theory and ab initio Hartree–Fock calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2003.08.136 ◽

2003 ◽

Vol 663 (1-3) ◽

pp. 127-134 ◽

Cited By ~ 3

Author(s):

M Kurt ◽

M Yurdakul ◽

Ş Yurdakul

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Functional Theory ◽

Hartree Fock

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Molecular structure and vibrational spectra of N-mesylhydroxylamin and N-mesyl-O-methylhydroxylamin by density functional theory and ab initio Hartree–Fock calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2005.02.080 ◽

2005 ◽

Vol 730 (1-3) ◽

pp. 105-109 ◽

Cited By ~ 1

Author(s):

Y. Atalay ◽

D. Avcı ◽

A. Başoğlu ◽

A. Öztürk

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Functional Theory ◽

Hartree Fock

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Vibrational spectra and molecular structure of chiral and racemic 4-phenyl-1,3-oxazolidin-2-one by density functional theory and ab initio Hartree-Fock calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2005.07.078 ◽

2006 ◽

Vol 64 (3) ◽

pp. 549-554

Author(s):

Y. Atalay ◽

F. Ucun ◽

D. Avcı ◽

A. Başoğlu

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Functional Theory ◽

Hartree Fock

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Experimental and density functional theory and ab initio Hartree–Fock study on the vibrational spectra of 2-(4-fluorobenzylideneamino)-3-mercaptopropanoic acid

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2006.11.005 ◽

2007 ◽

Vol 68 (1) ◽

pp. 85-93 ◽

Cited By ~ 6

Author(s):

Yong Ye ◽

Min Ruan ◽

Yuanzhi Song ◽

Yue-Ying Li ◽

Wei Xie

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Functional Theory ◽

Hartree Fock

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Density functional theory and ab initio studies of geometry, electronic structure and vibrational spectra of novel benzothiazole and benzotriazole herbicides

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2003.12.008 ◽

2004 ◽

Vol 60 (10) ◽

pp. 2343-2354 ◽

Cited By ~ 43

Author(s):

Wei Li ◽

Qiaofeng Wu ◽

Yong Ye ◽

Mindao Luo ◽

Ling Hu ◽

...

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Functional Theory

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Molecular structure, vibrational spectra and HOMO, LUMO analysis of yohimbine hydrochloride by density functional theory and ab initio Hartree–Fock calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2011.07.047 ◽

2011 ◽

Vol 82 (1) ◽

pp. 270-278 ◽

Cited By ~ 12

Author(s):

Bhawani Datt Joshi ◽

Anubha Srivastava ◽

Poonam Tandon ◽

Sudha Jain

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Functional Theory ◽

Hartree Fock ◽

Homo Lumo

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