Volume 104; Issue 5

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International Journal of Quantum Chemistry
Volume 104; Issue 5

International Journal of Quantum Chemistry

Volume 104; Issue 5

1

Franck–Condon and Jahn–Teller effects in the E state of (CO) molecule. Resonance and preresonance Raman study in terms of time-dependent density functional theory: New insight into an old story

Marcin Makowski, Marek T. Pawlikowski

Journal:

International Journal of Quantum Chemistry

Année:

2005

Langue:

english

Fichier:

PDF, 259 KB

english, 2005

2

Resonance Raman and hyper-Raman spectroscopy of organic chromophores for second-order nonlinear optics

Anne Myers Kelley

Journal:

International Journal of Quantum Chemistry

Année:

2005

Langue:

english

Fichier:

PDF, 792 KB

english, 2005

3

Spectroscopic and DFT studies of donor–acceptor molecules containing phenylquinoline and phenothiazine moieties in various redox states

R. Ponce Ortiz, R. Malavé Osuna, M. C. Ruiz Delgado, J. Casado, S. A. Jenekhe, V. Hernandez, J. T. Lopez Navarrete

Journal:

International Journal of Quantum Chemistry

Année:

2005

Langue:

english

Fichier:

PDF, 181 KB

english, 2005

4

Understanding complex surface-enhanced Raman scattering, using quantum chemical calculations

Juan F. Arenas, Juan Soto, Daniel Pelaez, David J. Fernandez, Juan C. Otero

Journal:

International Journal of Quantum Chemistry

Année:

2005

Langue:

english

Fichier:

PDF, 224 KB

english, 2005

5

Infrared linear dichroism in stretched films: Quantum mechanical approach within the polarizable continuum model

Chiara Cappelli, Stefano Corni, Benedetta Mennucci, Jacopo Tomasi, Roberto Cammi

Journal:

International Journal of Quantum Chemistry

Année:

2005

Langue:

english

Fichier:

PDF, 162 KB

english, 2005

6

Vibrational spectroscopies: Description of general analytical TDHF schemes for their simulation

Journal:

International Journal of Quantum Chemistry

Année:

2005

Langue:

english

Fichier:

PDF, 461 KB

english, 2005

7

Amide I IR, VCD, and 2d IR spectra of isotope-labeled α-helix in liquid water: Numerical simulation studies

Jun-Ho Choi, Seungsoo Hahn, Minhaeng Cho

Journal:

International Journal of Quantum Chemistry

Année:

2005

Langue:

english

Fichier:

PDF, 688 KB

english, 2005

8

A vibrational analysis of the 7-azaindole-water complex: Anharmonicities using the quartic force field

Tetsuya Taketsugu, Kiyoshi Yagi, Mark S. Gordon

Journal:

International Journal of Quantum Chemistry

Année:

2005

Langue:

english

Fichier:

PDF, 253 KB

english, 2005

9

Effect of the environment on vibrational infrared and circular dichroism spectra of (s)-proline

Chiara Cappelli, Susanna Monti, Antonio Rizzo

Journal:

International Journal of Quantum Chemistry

Année:

2005

Langue:

english

Fichier:

PDF, 265 KB

english, 2005

10

Accurate vibrational spectra of methylpotassium using a hybrid CCSD(t)/b3LYP approach and a variational treatment

Neil Gohaud, Didier Begue, Claude Pouchan

Journal:

International Journal of Quantum Chemistry

Année:

2005

Langue:

english

Fichier:

PDF, 180 KB

english, 2005

11

Calculated infrared spectra of hydrogen-bonded methanol–water, water–methanol, and methanol–methanol complexes

Eudes E. Fileti, Sylvio Canuto

Journal:

International Journal of Quantum Chemistry

Année:

2005

Langue:

english

Fichier:

PDF, 111 KB

english, 2005

12

Density functional theory simulations of two-dimensional infrared spectra for hydrogen-bonded acetic acid dimers

Journal:

International Journal of Quantum Chemistry

Année:

2005

Langue:

english

Fichier:

PDF, 915 KB

english, 2005

13

Asymmetric structure for the excited S1 state of 2,2′-bipyridine evidenced by picosecond time-resolved resonance raman experiments and ab initio calculation

V. De Waele, G. Buntinx, J-P. Flament, O. Poizat

Journal:

International Journal of Quantum Chemistry

Année:

2005

Langue:

english

Fichier:

PDF, 191 KB

english, 2005

14

Is the vibrational optical activity of (R)-[2H1, 2H2, 2H3]-neopentane measurable?

Werner Hug, Jacques Haesler

Journal:

International Journal of Quantum Chemistry

Année:

2005

Langue:

english

Fichier:

PDF, 376 KB

english, 2005

15

Ab initio calculation of vibrational Raman optical activity

Magdalena Pecul, Kenneth Ruud

Journal:

International Journal of Quantum Chemistry

Année:

2005

Langue:

english

Fichier:

PDF, 143 KB

english, 2005

16

Beyond vibrational self-consistent-field methods: Benchmark calculations for the fundamental vibrations of ethylene

Ove Christiansen, Josep M. Luis

Journal:

International Journal of Quantum Chemistry

Année:

2005

Langue:

english

Fichier:

PDF, 147 KB

english, 2005

17

Assessment of various density functionals and basis sets for the calculation of molecular anharmonic force fields

A. Daniel Boese, Wim Klopper, Jan M. L. Martin

Journal:

International Journal of Quantum Chemistry

Année:

2005

Langue:

english

Fichier:

PDF, 209 KB

english, 2005

18

Performance of the reduced-size polarized Z3PolX basis set in calculations of vibrational polarizabilities, infrared, and Raman intensities: Application to formaldehyde molecule

Robert Zaleśny, Wojciech Bartkowiak

Journal:

International Journal of Quantum Chemistry

Année:

2005

Langue:

english

Fichier:

PDF, 102 KB

english, 2005

19

Analytical second derivatives in the Amsterdam density functional package

Stephen K. Wolff

Journal:

International Journal of Quantum Chemistry

Année:

2005

Langue:

english

Fichier:

PDF, 175 KB

english, 2005

20

Introduction: Modeling vibrational spectroscopies

Benoît Champagne, Yngve Öhrn

Journal:

International Journal of Quantum Chemistry

Année:

2005

Langue:

english

Fichier:

PDF, 44 KB

english, 2005