Works matching IS 00207608 AND DT 2005 AND VI 104 AND IP 5

Results: 20

Franck–Condon and Jahn–Teller effects in the E<STACK>′1</STACK> state of (CO)<STACK>2-5</STACK> molecule. Resonance and preresonance Raman study in terms of time-dependent density functional theory: New insight into an old story

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 5, p. 589, doi. 10.1002/qua.20519

By:

Makowski, Marcin;
Pawlikowski, Marek T.

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 5, p. 602, doi. 10.1002/qua.20520

By:

Myers Kelley, Anne

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 5, p. 635, doi. 10.1002/qua.20521

By:

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

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 5, p. 681, doi. 10.1002/qua.20522

By:

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

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 5, p. 716, doi. 10.1002/qua.20523

By:

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

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 5, p. 727, doi. 10.1002/qua.20524

By:

Quinet, Olivier

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 5, p. 616, doi. 10.1002/qua.20543

By:

Jun‐Ho Choi;
Seungsoo Hahn;
Minhaeng Cho

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 5, p. 758, doi. 10.1002/qua.20544

By:

Taketsugu, Tetsuya;
Yagi, Kiyoshi;
Gordon, Mark S.

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 5, p. 744, doi. 10.1002/qua.20545

By:

Cappelli, Chiara;
Monti, Susanna;
Rizzo, Antonio

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 5, p. 773, doi. 10.1002/qua.20584

By:

Gohaud, Neil;
Begue, Didier;
Pouchan, Claude

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 5, p. 808, doi. 10.1002/qua.20585

By:

Fileti, Eudes E.;
Canuto, Sylvio

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 5, p. 782, doi. 10.1002/qua.20598

By:

Dreyer, Jens

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 5, p. 794, doi. 10.1002/qua.20599

By:

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

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 5, p. 695, doi. 10.1002/qua.20600

By:

Hug, Werner;
Haesler, Jacques

Publication type:

Article

Ab initio calculation of vibrational Raman optical activity.

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 5, p. 816, doi. 10.1002/qua.20601

By:

Pecul, Magdalena;
Ruud, Kenneth

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 5, p. 667, doi. 10.1002/qua.20615

By:

Christiansen, Ove;
Luis, Josep M.

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 5, p. 830, doi. 10.1002/qua.20644

By:

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

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 5, p. 660, doi. 10.1002/qua.20652

By:

Zaleśny, Robert;
Bartkowiak, Wojciech

Publication type:

Article

Analytical second derivatives in the Amsterdam density functional package.

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 5, p. 645, doi. 10.1002/qua.20653

By:

Wolff, Stephen K.

Publication type:

Article

Introduction: Modeling vibrational spectroscopies.

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 5, p. 587, doi. 10.1002/qua.20680

By:

Champagne, Benoît;
Öhrn, Yngve

Publication type:

Article

Works matching IS 00207608 AND DT 2005 AND VI 104 AND IP 5

Franck–Condon and Jahn–Teller effects in the E<STACK><sup>′</sup><sub>1</sub></STACK> state of (CO)<STACK><sup>2-</sup><sub>5</sub></STACK> molecule. Resonance and preresonance Raman study in terms of time-dependent density functional theory: New insight into an old story

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

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

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

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

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

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

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

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

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

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

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

Asymmetric structure for the excited S<sub>1</sub> state of 2,2′-bipyridine evidenced by picosecond time-resolved resonance raman experiments and ab initio calculation.

Is the vibrational optical activity of (R)-[<sup>2</sup>H<sub>1</sub>, <sup>2</sup>H<sub>2</sub>, <sup>2</sup>H<sub>3</sub>]-neopentane measurable?

Ab initio calculation of vibrational Raman optical activity.

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

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

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

Analytical second derivatives in the Amsterdam density functional package.

Introduction: Modeling vibrational spectroscopies.