Works matching IS 00207608 AND DT 2010 AND VI 110 AND IP 2

Results: 21

Spin crossover in Fe(II) complexes: An ab initio study of ligand σ-donation.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 2, p. 331, doi. 10.1002/qua.22105

By:

Domingo, Alex;
Àngels Carvajal, Maria;
de Graaf, Coen

Publication type:

Article

Microscopic branching processes: The O + O2 reaction and its relaxed potential representations.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 2, p. 358, doi. 10.1002/qua.22199

By:

Rampino, Sergio;
Skouteris, Dimitris;
Laganà, Antonio

Publication type:

Article

Bond-dissociation using hybrid DFT.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 2, p. 317, doi. 10.1002/qua.22204

By:

Siegbahn, Per E. M.;
Blomberg, Margareta R. A.

Publication type:

Article

Models for the adsorption and self-assembly of ethanol and 1-decanethiol on Au(111) surfaces. A comparative study by computer simulation.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 2, p. 293, doi. 10.1002/qua.22254

By:

Fartaria, Rui P. S.;
Freitas, Filomena F. M.;
Silva Fernandes, Fernando M. S.

Publication type:

Article

A priori molecular virtual reality on EGEE grid.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 2, p. 446, doi. 10.1002/qua.22260

By:

Laganà, Antonio;
Gervasi, Osvaldo

Publication type:

Article

Phase behavior of ionic clusters down to nanoscale. A review of recent work.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 2, p. 284, doi. 10.1002/qua.22263

By:

Rodrigues, Pedro C. R.;
Silva Fernandes, Fernando M. S.

Publication type:

Article

Direct calculation of the rate coefficients on the grid: Exact quantum versus semiclassical results for N + N2.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 2, p. 422, doi. 10.1002/qua.22273

By:

Faginas‐Lago, Noelia;
Costantini, Alessandro;
Huarte‐Larrañaga, Fermín

Publication type:

Article

Ab initio quantum-mechanical prediction of the IR and Raman spectra of Ca3Cr2Si3O12 Uvarovite garnet.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 2, p. 416, doi. 10.1002/qua.22285

By:

Valenzano, L.;
Pascale, F.;
Ferrero, M.;
Dovesi, R.

Publication type:

Article

C++ OPPS, a new software for the interpretation of protein dynamics from nuclear magnetic resonance measurements.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 2, p. 387, doi. 10.1002/qua.22289

By:

Zerbetto, Mirco;
Polimeno, Antonino;
Meirovitch, Eva

Publication type:

Article

On the performance of eleven DFT functionals in the description of the vibrational properties of aluminosilicates.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 2, p. 406, doi. 10.1002/qua.22301

By:

Demichelis, Raffaella;
Civalleri, Bartolomeo;
Ferrabone, Matteo;
Dovesi, Roberto

Publication type:

Article

Magnetic interactions and electronic structure of uvarovite and andradite garnets. An ab initio all-electron simulation with the CRYSTAL06 program.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 2, p. 338, doi. 10.1002/qua.22302

By:

Meyer, A.;
Pascale, F.;
Zicovich‐Wilson, C. M.;
Dovesi, R.

Publication type:

Article

Low-frequency vibrational modes in blue opsin: A computational study.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 2, p. 278, doi. 10.1002/qua.21908

By:

Thirumuruganandham, Saravana Prakash;
Urbassek, Herbert M.

Publication type:

Article

Dihydrogen bonds and blue-shifting hydrogen bonds: A theoretical study of AH···HCF3 and TH2···HCF3 model systems with A = Li or Na and T = Be or Mg.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 2, p. 307, doi. 10.1002/qua.21995

By:

de Oliveira, Boaz Galdino;
Ramos, Mozart Neves

Publication type:

Article

Simplification of the CBS-QB3 method for predicting gas-phase deprotonation free energies.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 2, p. 323, doi. 10.1002/qua.22170

By:

Casasnovas, Rodrigo;
Frau, Juan;
Ortega‐Castro, Joaquín;
Salvà, Antoni;
Donoso, Josefa;
Muñoz, Francisco

Publication type:

Article

Computational approach to the study of the lineshape of absorption and electronic circular dichroism spectra.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 2, p. 476, doi. 10.1002/qua.22197

By:

Santoro, Fabrizio;
Barone, Vincenzo

Publication type:

Article

Approach to potential energy surfaces by neural networks. A review of recent work.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 2, p. 432, doi. 10.1002/qua.22198

By:

Latino, Diogo A. R. S.;
Fartaria, Rui P. S.;
Freitas, Filomena F. M.;
Aires‐De‐Sousa, João;
Silva Fernandes, Fernando M. S.

Publication type:

Article

Classes of admissible exchange-correlation density functionals for pure spin and angular momentum states.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 2, p. 454, doi. 10.1002/qua.22201

By:

Tchougréeff, A. L.;
Ángyán, J. G.

Publication type:

Article

Interpretation of the emission fluorescence spectra of two fluoroionophores: DMABN-Crown4 and DMABN-Crown5.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 2, p. 368, doi. 10.1002/qua.22245

By:

Carlotto, Silvia;
Ferrante, Camilla;
Polimeno, Antonino;
Benzi, Caterina;
Barone, Vincenzo

Publication type:

Article

Compound I in horseradish peroxidase enzyme: Magnetic state assessment by quadratric configuration interaction calculations.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 2, p. 352, doi. 10.1002/qua.22267

By:

Zazza, Costantino;
Sanna, Nico;
Tatoli, Simone;
Aschi, Massimiliano;
Palma, Amedeo

Publication type:

Article

A theoretical study on the LaF3 molecule embedded in argon matrix.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 2, p. 376, doi. 10.1002/qua.22294

By:

Lanza, Giuseppe

Publication type:

Article

Introduction.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 2, p. 277, doi. 10.1002/qua.22378

By:

Laganà, Antonio;
Polimeno, Antonino

Publication type:

Article

Works matching IS 00207608 AND DT 2010 AND VI 110 AND IP 2

Spin crossover in Fe(II) complexes: An ab initio study of ligand σ-donation.

Microscopic branching processes: The O + O<sub>2</sub> reaction and its relaxed potential representations.

Bond-dissociation using hybrid DFT.

Models for the adsorption and self-assembly of ethanol and 1-decanethiol on Au(111) surfaces. A comparative study by computer simulation.

A priori molecular virtual reality on EGEE grid.

Phase behavior of ionic clusters down to nanoscale. A review of recent work.

Direct calculation of the rate coefficients on the grid: Exact quantum versus semiclassical results for N + N<sub>2</sub>.

Ab initio quantum-mechanical prediction of the IR and Raman spectra of Ca<sub>3</sub>Cr<sub>2</sub>Si<sub>3</sub>O<sub>12</sub> Uvarovite garnet.

C<sup>++</sup> OPPS, a new software for the interpretation of protein dynamics from nuclear magnetic resonance measurements.

On the performance of eleven DFT functionals in the description of the vibrational properties of aluminosilicates.

Magnetic interactions and electronic structure of uvarovite and andradite garnets. An ab initio all-electron simulation with the CRYSTAL06 program.

Low-frequency vibrational modes in blue opsin: A computational study.

Dihydrogen bonds and blue-shifting hydrogen bonds: A theoretical study of AH···HCF<sub>3</sub> and TH<sub>2</sub>···HCF<sub>3</sub> model systems with A = Li or Na and T = Be or Mg.

Simplification of the CBS-QB3 method for predicting gas-phase deprotonation free energies.

Computational approach to the study of the lineshape of absorption and electronic circular dichroism spectra.

Approach to potential energy surfaces by neural networks. A review of recent work.

Classes of admissible exchange-correlation density functionals for pure spin and angular momentum states.

Interpretation of the emission fluorescence spectra of two fluoroionophores: DMABN-Crown4 and DMABN-Crown5.

Compound I in horseradish peroxidase enzyme: Magnetic state assessment by quadratric configuration interaction calculations.

A theoretical study on the LaF<sub>3</sub> molecule embedded in argon matrix.

Introduction.