Works matching IS 00207608 AND DT 1997 AND VI 61 AND IP 3

Results: 28

Toward a general protocol for the study of static and dynamic properties of hydrogen-bonded systems.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 3, p. 429, doi. 10.1002/(SICI)1097-461X(1997)61:3<429::AID-QUA10>3.0.CO;2-4

By:

Barone, Vincenzo;
Adamo, Carlo

Publication type:

Article

Density functional calculations on Jahn-Teller effect of tetrachloromethane cation.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 3, p. 533, doi. 10.1002/(SICI)1097-461X(1997)61:3<533::AID-QUA21>3.0.CO;2-8

By:

de la Vega, J. M. Garcia;
Miguel, B.;
San Fabian, E.

Publication type:

Article

A density functional study of ground-state and excited-state properties of CoAl2Cl8(g).

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 3, p. 475, doi. 10.1002/(SICI)1097-461X(1997)61:3<475::AID-QUA14>3.0.CO;2-8

By:

Doclo, Karen G.;
Daul, Claude A.;
Creve, Steven

Publication type:

Article

A microscopic insight into oscillator strengths: The charge transfer bands for CuCl2-4.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 3, p. 563, doi. 10.1002/(SICI)1097-461X(1997)61:3<563::AID-QUA25>3.0.CO;2-8

By:

Barriuso, M. T.;
Aramburu, J. A.;
Daul, C.;
Moreno, M.

Publication type:

Article

Computational and analytical chemistry: Methodology to study chemical reactions between sodium, calcium, and aluminum fluorides in molten cryolite.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 3, p. 507, doi. 10.1002/(SICI)1097-461X(1997)61:3<507::AID-QUA18>3.0.CO;2-5

By:

Bouyer, Frédéric;
Picard, Gérard;
Legendre, Jean-Jacques

Publication type:

Article

Density functional analysis of a decomposition of 4-nitro-1,2,3-triazole through the evolution of N2.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 3, p. 389, doi. 10.1002/(SICI)1097-461X(1997)61:3<389::AID-QUA4>3.0.CO;2-S

By:

Politzer, Peter;
Grice, M. Edward;
Seminario, Jorge M.

Publication type:

Article

Density functional potential energy hypersurface of protonated ozone: A comparison between different gradient-corrected nonlocal functionals.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 3, p. 415, doi. 10.1002/(SICI)1097-461X(1997)61:3<415::AID-QUA8>3.0.CO;2-Z

By:

Rubio, J.;
Russo, N.;
Sicilia, E.

Publication type:

Article

Analytical Schwartz density applied to heavy two-electron ions.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 3, p. 525, doi. 10.1002/(SICI)1097-461X(1997)61:3<525::AID-QUA20>3.0.CO;2-6

By:

Romera, E.;
Dehesa, J. S.;
Koga, Toshikatsu

Publication type:

Article

Molybdenum (VI) dioxodihalides: Agreement with experiment and prediction of unknown properties through density functional theory.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 3, p. 405, doi. 10.1002/(SICI)1097-461X(1997)61:3<405::AID-QUA7>3.0.CO;2-#

By:

Torrent, M.;
Gili, P.;
Duran, M.;
Solà, M.

Publication type:

Article

Numerical evaluation of the internal orbitally resolved chemical hardness tensor in density functional theory.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 3, p. 551, doi. 10.1002/(SICI)1097-461X(1997)61:3<551::AID-QUA24>3.0.CO;2-A

By:

Grigorov, Martin;
Weber, Jacques;
Chermette, Henry;
Tronchet, Jean M. J.

Publication type:

Article

Acidic and basic molecular hardness in LCAO approximation.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 3, p. 499, doi. 10.1002/(SICI)1097-461X(1997)61:3<499::AID-QUA17>3.0.CO;2-4

By:

Balawender, Robert;
Komorowski, Ludwik;
Roszak, Szczepan

Publication type:

Article

Two-electron valence indices from the Kohn-Sham orbitals.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 3, p. 589, doi. 10.1002/(SICI)1097-461X(1997)61:3<589::AID-QUA28>3.0.CO;2-2

By:

Nalewajski, Roman F.;
Mrozek, Janusz;
Michalak, Artur

Publication type:

Article

Density functional study of Diels-Alder reactions between cyclopentadiene and substituted derivatives of ethylene.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 3, p. 381, doi. 10.1002/(SICI)1097-461X(1997)61:3<381::AID-QUA3>3.0.CO;2-S

By:

Branchadell, Vicenç

Publication type:

Article

A density functional study of Fe(SINGLE BOND)N2, Fe(SINGLE BOND)N+2, and Fe(SINGLE BOND)N−2.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 3, p. 467, doi. 10.1002/(SICI)1097-461X(1997)61:3<467::AID-QUA13>3.0.CO;2-6

By:

Zacarías, Angélica;
Torrens, Hugo;
Castro, Miguel

Publication type:

Article

Density functional theory study on molecular structure and vibrational IR spectra of isocytosine.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 3, p. 453, doi. 10.1002/(SICI)1097-461X(1997)61:3<453::AID-QUA12>3.0.CO;2-A

By:

Kwiatkowski, Józef S.;
Leszczynski, Jerzy

Publication type:

Article

Are metal-CO molecules linear? ScCO, TiCO, VCO, and CrCO cases studied in MRCI method compared with DFT method.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 3, p. 547, doi. 10.1002/(SICI)1097-461X(1997)61:3<547::AID-QUA23>3.0.CO;2-4

By:

Jeung, Gwang-hi;
Haettel, Stéphane

Publication type:

Article

Application of second-order density functional methods to the calculation of the BeFH potential energy surface.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 3, p. 491, doi. 10.1002/(SICI)1097-461X(1997)61:3<491::AID-QUA16>3.0.CO;2-C

By:

Aguado, Alfredo;
Sanz, Virgilio;
Paniagua, Miguel

Publication type:

Article

Density functional calculations of optical excitation energies by a transition-state method.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 3, p. 579, doi. 10.1002/(SICI)1097-461X(1997)61:3<579::AID-QUA27>3.0.CO;2-2

By:

Stückl, A. C.;
Daul, C. A.;
Güdel, H. U.

Publication type:

Article

Ab initio molecular dynamics calculations to study catalysis.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 3, p. 369, doi. 10.1002/(SICI)1097-461X(1997)61:3<369::AID-QUA2>3.0.CO;2-U

By:

Schwarz, K.;
Nusterer, E.;
Margl, P.;
Blöchl, P. E.

Publication type:

Article

Assignment of photoelectron spectra by the help of density functional calculations.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 3, p. 399, doi. 10.1002/(SICI)1097-461X(1997)61:3<399::AID-QUA6>3.0.CO;2-R

By:

Nyulászi, László;
Veszprémi, Tamás

Publication type:

Article

First-row transition-metal hydrides: A challenging playground for new theoretical approaches.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 3, p. 443, doi. 10.1002/(SICI)1097-461X(1997)61:3<443::AID-QUA11>3.0.CO;2-A

By:

Barone, Vincenzo;
Adamo, Carlo

Publication type:

Article

Modeling of the hydration sphere of gadolinium(III) ion using density functional theory.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 3, p. 541, doi. 10.1002/(SICI)1097-461X(1997)61:3<541::AID-QUA22>3.0.CO;2-A

By:

Schafer, Olivier;
Daul, Claude

Publication type:

Article

Thermochemical data relative to the complex formation in gas phase derived from computational chemistry.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 3, p. 483, doi. 10.1002/(SICI)1097-461X(1997)61:3<483::AID-QUA15>3.0.CO;2-A

By:

Hemery, A.;
Picard, G.;
Sibony, M.;
Champin, B.

Publication type:

Article

Density functional investigation of the molecular geometries, harmonic vibrational frequencies, singlet-triplet energy separations, adiabatic ionization potentials, and electron affinities of XY2 (X = Si, Ge, Sn; Y = F, Cl) systems.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 3, p. 571, doi. 10.1002/(SICI)1097-461X(1997)61:3<571::AID-QUA26>3.0.CO;2-A

By:

Sicilia, Emilia;
Toscano, Marirosa;
Mineva, Tzonka;
Russo, Nino

Publication type:

Article

Systematic study of the lowest energy states of Pd, Pd2, and Pd3.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 3, p. 515, doi. 10.1002/(SICI)1097-461X(1997)61:3<515::AID-QUA19>3.0.CO;2-7

By:

Seminario, Jorge M.;
Zacarías, Angélica G.;
Castro, Miguel

Publication type:

Article

Comparison between post-Hartree-Fock and DFT methods for the study of strength and mechanism of cleavage of Hg(SINGLE BOND)C bond.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 3, p. 361, doi. 10.1002/(SICI)1097-461X(1997)61:3<361::AID-QUA1>3.0.CO;2-U

By:

Barone, Vincenzo;
Bencini, Alessandro;
Totti, Federico;
Uytterhoeven, Myriam G.

Publication type:

Article

Acid-base catalysis in zeolites from first principles.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 3, p. 393, doi. 10.1002/(SICI)1097-461X(1997)61:3<393::AID-QUA5>3.0.CO;2-R

By:

Shah, Rajiv;
Payne, M. C.;
Gale, J. D.

Publication type:

Article

Hardness conservation as a new transferability criterion: Application to fully nonlocal pseudopotentials.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 3, p. 421, doi. 10.1002/(SICI)1097-461X(1997)61:3<421::AID-QUA9>3.0.CO;2-Y

By:

Filippetti, A.;
Satta, A.;
Vanderbilt, David;
Zhong, W.

Publication type:

Article

Works matching IS 00207608 AND DT 1997 AND VI 61 AND IP 3

Toward a general protocol for the study of static and dynamic properties of hydrogen-bonded systems.

Density functional calculations on Jahn-Teller effect of tetrachloromethane cation.

A density functional study of ground-state and excited-state properties of CoAl<sub>2</sub>Cl<sub>8</sub>(g).

A microscopic insight into oscillator strengths: The charge transfer bands for CuCl<sup>2-</sup><sub>4</sub>.

Computational and analytical chemistry: Methodology to study chemical reactions between sodium, calcium, and aluminum fluorides in molten cryolite.

Density functional analysis of a decomposition of 4-nitro-1,2,3-triazole through the evolution of N<sub>2</sub>.

Density functional potential energy hypersurface of protonated ozone: A comparison between different gradient-corrected nonlocal functionals.

Analytical Schwartz density applied to heavy two-electron ions.

Molybdenum (VI) dioxodihalides: Agreement with experiment and prediction of unknown properties through density functional theory.

Numerical evaluation of the internal orbitally resolved chemical hardness tensor in density functional theory.

Acidic and basic molecular hardness in LCAO approximation.

Two-electron valence indices from the Kohn-Sham orbitals.

Density functional study of Diels-Alder reactions between cyclopentadiene and substituted derivatives of ethylene.

A density functional study of Fe(SINGLE BOND)N<sub>2</sub>, Fe(SINGLE BOND)N<sup>+</sup><sub>2</sub>, and Fe(SINGLE BOND)N<sup>−</sup><sub>2</sub>.

Density functional theory study on molecular structure and vibrational IR spectra of isocytosine.

Are metal-CO molecules linear? ScCO, TiCO, VCO, and CrCO cases studied in MRCI method compared with DFT method.

Application of second-order density functional methods to the calculation of the BeFH potential energy surface.

Density functional calculations of optical excitation energies by a transition-state method.

Ab initio molecular dynamics calculations to study catalysis.

Assignment of photoelectron spectra by the help of density functional calculations.

First-row transition-metal hydrides: A challenging playground for new theoretical approaches.

Modeling of the hydration sphere of gadolinium(III) ion using density functional theory.

Thermochemical data relative to the complex formation in gas phase derived from computational chemistry.

Density functional investigation of the molecular geometries, harmonic vibrational frequencies, singlet-triplet energy separations, adiabatic ionization potentials, and electron affinities of XY<sub>2</sub> (X = Si, Ge, Sn; Y = F, Cl) systems.

Systematic study of the lowest energy states of Pd, Pd<sub>2</sub>, and Pd<sub>3</sub>.

Comparison between post-Hartree-Fock and DFT methods for the study of strength and mechanism of cleavage of Hg(SINGLE BOND)C bond.

Acid-base catalysis in zeolites from first principles.

Hardness conservation as a new transferability criterion: Application to fully nonlocal pseudopotentials.