UB Paderborn / Katalog / Suche / in CDI

Fourier transform infrared and Raman spectra, vibrational assignment and ab initio calculations of terephthalic acid and related compounds

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2001-04, Vol.57 (5), p.993-1007

2001

Volltextzugriff (PDF)

Density functional theory study of the Fourier transform infrared and Raman spectra of dichloro-bis(2,4-pentanedionate)tin(IV)

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2001-05, Vol.57 (6), p.1149-1161

2001

Volltextzugriff (PDF)

An ab initio study of the valence excitation of methyl methacrylate as observed by EELS

Journal of electron spectroscopy and related phenomena, 1999-07, Vol.104 (1), p.31-39

1999

Volltextzugriff (PDF)

Vibrational spectra of bis(dmit) complexes of main group metals: IR, Raman and ab initio calculations

Journal of the Brazilian Chemical Society, 2004-12, Vol.15 (6), p.951-963

2004

Volltextzugriff (PDF)

Raman spectroscopic study on the formation of an adduct of acetonitrile with formamide

Vibrational spectroscopy, 2006-03, Vol.40 (2), p.257-262

2006

Volltextzugriff (PDF)

Excitation of the methyl methacrylate molecule in the VUV range by angle-resolved EELS

Chemical physics, 1997-10, Vol.223 (1), p.15-21

1997

Volltextzugriff (PDF)

Vibrational studies on the selective solvation of Na+ and ClO3- ions in dimethylformamide-formamide mixture

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2005-12, Vol.62 (4-5), p.755-760

2005

Volltextzugriff (PDF)

An experimental and theoretical vibrational spectroscopic study of [AsPh4]2[Sn(dmit)3]·Me2CO

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2005-11, Vol.62 (1-3), p.681-689

2005

Volltextzugriff (PDF)

Predictive QSPR analysis of corrosion inhibitors for super 13% Cr steel in hydrochloric acid

Brazilian journal of chemical engineering, 2007-12, Vol.24 (4), p.547-559

2007

Volltextzugriff (PDF)

Contact ion pairs: a quantitative Raman study of the NaClO3-DMF system

Journal of Raman spectroscopy, 2004-10, Vol.35 (10), p.854-859

2004

Volltextzugriff (PDF)

Ab initio and configuration interaction calculations of optical oscillator strengths for the N 2 molecule

Journal of physics. B, Atomic, molecular, and optical physics, 1990-12, Vol.23 (23), p.L787-L789

1990

Volltextzugriff (PDF)

Vibrational study of dialkylphosphonates: di- n-propyl- and di- i-propylphosphonates by semiempirical and ab initio methods

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2004, Vol.60 (1), p.41-51

2004

Volltextzugriff (PDF)

QSPR prediction analysis of corrosion inhibitors in hydrochloric acid on 22%-Cr stainless steel

Journal of the Brazilian Chemical Society, 2006-12, Vol.17 (7), p.1241-1249

2006

Volltextzugriff (PDF)

Time scales and other problems in linking simulations of simple chemical systems to more complex ones

International journal of quantum chemistry, 1993, Vol.45 (6), p.511-544

1993

Volltextzugriff (PDF)

Configuration interaction simulation of the NEXAFS photoabsorption spectrum of naphthalene

Journal of the Brazilian Chemical Society, 2005-02, Vol.16 (1), p.31-36

2005

Volltextzugriff (PDF)

Fourier transform infrared and Raman spectra: Semi empirical AM1 and PM3; MP2/DZV and DFT/B3LYP-6-31G(d) ab initio calculations for dimethylterephthalate (DMT)

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2004-07, Vol.60 (8), p.2171-2180

2004

Volltextzugriff (PDF)

Fourier-transform infrared and Raman spectra, and ab initio calculations for cadmium- n-di-iso-propylphosphorylguanidine-di-chloride (CdDPGCl 2) complex

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2002-07, Vol.58 (9), p.1853-1866

2002

Volltextzugriff (PDF)

The permutational symmetry in matrix multiplications

Journal of mathematical chemistry, 1996, Vol.20 (1), p.141-149

Hollauer, Eduardo

1996

Volltextzugriff (PDF)

A generalized multistructural wave function

The Journal of chemical physics, 1993-07, Vol.99 (2), p.1207-1214

1993

Volltextzugriff (PDF)

Generalized multistructural calculation of the optical and generalized oscillator strengths for inner-shell excitations in N2

Physical review. A, Atomic, molecular, and optical physics, 1992-06, Vol.45 (11), p.7942-7947

1992

Volltextzugriff (PDF)

Molecular symmetry in methods for electron correlation

The Journal of chemical physics, 1992-04, Vol.96 (7), p.5220-5228

1992

Volltextzugriff (PDF)

Valence electronic excitation of the SiF 4 molecule: generalized oscillator strength for the 5t 2 → 6a 1 transition and ab initio calculation

Journal of physics. B, Atomic, molecular, and optical physics, 2001-03, Vol.34 (6), p.1005-1017

2001

Volltextzugriff (PDF)

A HF/CI-SD study of the low-lying states of nitroprusside ion

Journal of the Brazilian Chemical Society, 1997, Vol.8 (5), p.495-504

1997

Volltextzugriff (PDF)

A generalized multistructural (GMS) description of the photoelectron spectra of the trans-glyoxal molecule

Chemical physics, 1993-11, Vol.177 (1), p.79-83

1993

Volltextzugriff (PDF)

A CASSCF description of the nπ singlet and triplet electronic excited states of the trans-glyoxal molecule

Chemical physics letters, 1991-07, Vol.181 (5), p.463-466

1991

Volltextzugriff (PDF)

Menü

Weitere Dienste

Einstellungen

Fourier transform infrared and Raman spectra, vibrational assignment and ab initio calculations of terephthalic acid and related compounds

Density functional theory study of the Fourier transform infrared and Raman spectra of dichloro-bis(2,4-pentanedionate)tin(IV)

An ab initio study of the valence excitation of methyl methacrylate as observed by EELS

Vibrational spectra of bis(dmit) complexes of main group metals: IR, Raman and ab initio calculations

Raman spectroscopic study on the formation of an adduct of acetonitrile with formamide

Excitation of the methyl methacrylate molecule in the VUV range by angle-resolved EELS

Vibrational studies on the selective solvation of Na+ and ClO3- ions in dimethylformamide-formamide mixture

An experimental and theoretical vibrational spectroscopic study of [AsPh4]2[Sn(dmit)3]·Me2CO

Predictive QSPR analysis of corrosion inhibitors for super 13% Cr steel in hydrochloric acid

Contact ion pairs: a quantitative Raman study of the NaClO3-DMF system

Ab initio and configuration interaction calculations of optical oscillator strengths for the N 2 molecule

Vibrational study of dialkylphosphonates: di- n-propyl- and di- i-propylphosphonates by semiempirical and ab initio methods

QSPR prediction analysis of corrosion inhibitors in hydrochloric acid on 22%-Cr stainless steel

Time scales and other problems in linking simulations of simple chemical systems to more complex ones

Configuration interaction simulation of the NEXAFS photoabsorption spectrum of naphthalene

Fourier transform infrared and Raman spectra: Semi empirical AM1 and PM3; MP2/DZV and DFT/B3LYP-6-31G(d) ab initio calculations for dimethylterephthalate (DMT)

Fourier-transform infrared and Raman spectra, and ab initio calculations for cadmium- n-di-iso-propylphosphorylguanidine-di-chloride (CdDPGCl 2) complex

The permutational symmetry in matrix multiplications

A generalized multistructural wave function

Generalized multistructural calculation of the optical and generalized oscillator strengths for inner-shell excitations in N2

Molecular symmetry in methods for electron correlation

Valence electronic excitation of the SiF 4 molecule: generalized oscillator strength for the 5t 2 → 6a 1 transition and ab initio calculation

A HF/CI-SD study of the low-lying states of nitroprusside ion

A generalized multistructural (GMS) description of the photoelectron spectra of the trans-glyoxal molecule

A CASSCF description of the nπ singlet and triplet electronic excited states of the trans-glyoxal molecule

Suchergebnisse filtern