An ab initio study of the vibrational spectra of Li-doped thiophene, bithiophene, benzene and biphenyl as model systems for (bi)polaronic defects

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(95)04465-5 ◽

1996 ◽

Vol 364 (1) ◽

pp. 15-31 ◽

Author(s):

Stephan Irle ◽

Hans Lischka

Keyword(s):

Ab Initio ◽

Vibrational Spectra ◽

Model Systems ◽

Ab Initio Study

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An ab-initio study of the vibrational spectra of the ion hydrates H+(H2O)2 and H+(H2O)3

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(86)80025-2 ◽

1986 ◽

Vol 138 (3-4) ◽

pp. 333-340 ◽

Author(s):

G.R.J. Williams

Keyword(s):

Ab Initio ◽

Vibrational Spectra ◽

Ab Initio Study

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Ab initio study on the structure and vibrational spectra of dinitrogen trioxide and its isomers

Journal of Molecular Structure ◽

10.1016/s0022-2860(96)09353-2 ◽

1997 ◽

Vol 403 (3) ◽

pp. 245-251 ◽

Author(s):

Xuefeng Wang ◽

Qike Zheng ◽

Kangnian Fan

Keyword(s):

Ab Initio ◽

Vibrational Spectra ◽

Ab Initio Study

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Ab Initio Study of Vibrational Spectra of p-tert-Butylcalix[4]aryl Ester Complexed with Alkali Metal Cation

Journal of the Korean Chemical Society ◽

10.5012/jkcs.2006.50.1.007 ◽

2006 ◽

Vol 50 (1) ◽

pp. 7-13 ◽

Keyword(s):

Alkali Metal ◽

Ab Initio ◽

Vibrational Spectra ◽

Metal Cation ◽

Alkali Metal Cation ◽

Ab Initio Study ◽

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Ab initio study of the vibrational spectra of the allyl and the cyclopropyl radicals

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(89)85027-4 ◽

1989 ◽

Vol 188 (1-2) ◽

pp. 79-94 ◽

Author(s):

C. Cometta-Morini ◽

T.-K. Ha ◽

J.F.M. Oth

Keyword(s):

Ab Initio ◽

Vibrational Spectra ◽

Ab Initio Study

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From butadiene to polyacetylene: An ab initio study on the vibrational spectra of polyenes

The Journal of Chemical Physics ◽

10.1063/1.462119 ◽

1992 ◽

Vol 96 (2) ◽

pp. 982-996 ◽

Author(s):

Manfred Kofranek ◽

Hans Lischka ◽

Alfred Karpfen

Keyword(s):

Ab Initio ◽

Vibrational Spectra ◽

Ab Initio Study

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Ab initio study of phenyl benzoate: structure, conformational analysis, dipole moment, IR and Raman vibrational spectra

Journal of Molecular Modeling ◽

10.1007/s00894-003-0138-9 ◽

2003 ◽

Vol 9 (4) ◽

pp. 248-258 ◽

Author(s):

Katarzyna Merkel ◽

Antoni Kocot ◽

Roman Wrzalik

Keyword(s):

Dipole Moment ◽

Conformational Analysis ◽

Ab Initio ◽

Vibrational Spectra ◽

Ab Initio Study ◽

Phenyl Benzoate ◽

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Ab initio study of the structure, force fields, and vibrational spectra of alkali metal tellurites

Journal of Structural Chemistry ◽

10.1007/bf02700630 ◽

1999 ◽

Vol 40 (3) ◽

pp. 358-367

Author(s):

V. G. Solomonik ◽

A. V. Marenich

Keyword(s):

Alkali Metal ◽

Ab Initio ◽

Vibrational Spectra ◽

Force Fields ◽

Ab Initio Study

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Coordination, Structure, and Vibrational Spectra of Titanium in Silicates and Zeolites in Comparison with Related Molecules. An ab Initio Study

The Journal of Physical Chemistry ◽

10.1021/jp952790i ◽

1996 ◽

Vol 100 (12) ◽

pp. 5025-5034 ◽

Author(s):

Andries J. M. de Man ◽

Joachim Sauer

Keyword(s):

Ab Initio ◽

Vibrational Spectra ◽

Ab Initio Study ◽

Coordination Structure

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Substituent and Solvent Effects in the Insertion and Isomerization of Olefins by Platinum(bis-phosphine) Complexes: An ab Initio Study of the Pt(PR3)2H(propene)+Model Systems

Organometallics ◽

10.1021/om9806895 ◽

1999 ◽

Vol 18 (10) ◽

pp. 1967-1978 ◽

Author(s):

Steven Creve ◽

Henk Oevering ◽

Betty B. Coussens

Keyword(s):

Ab Initio ◽

Solvent Effects ◽

Model Systems ◽

Ab Initio Study ◽

Phosphine Complexes

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Ab initio study of the vibrational spectrum and geometry of oxetane—I. Interpretation of the vibrational spectra

Spectrochimica Acta Part A Molecular Spectroscopy ◽

10.1016/0584-8539(83)80014-2 ◽

1983 ◽

Vol 39 (9) ◽

pp. 761-769 ◽

Author(s):

György Bánhegyi ◽

Pétter Pulay ◽

Géza Fogarasi

Keyword(s):

Vibrational Spectrum ◽

Ab Initio ◽

Vibrational Spectra ◽

Ab Initio Study

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