Works matching IS 00207608 AND DT 2000 AND VI 80 AND IP 3

Results: 20

Density functional study of FeO2, FeO \documentclass{article}\pagestyle{empty}\begin{document}$_{2}^{+}$\end{document}.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 3, p. 307, doi. 10.1002/1097-461X(2000)80:3<307::AID-QUA4>3.0.CO;2-8

By:

García‐Sosa, Alfonso T.;
Castro, Miguel

Publication type:

Article

Quantum dynamical manifolds 5. Hydrogen mass-spacetime.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 3, p. 369, doi. 10.1002/1097-461X(2000)80:3<369::AID-QUA8>3.0.CO;2-L

By:

Scofield, D. F.

Publication type:

Article

A theoretical study of the magnetic properties of the infinite-layer superconductor.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 3, p. 499, doi. 10.1002/1097-461X(2000)80:3<499::AID-QUA20>3.0.CO;2-H

By:

De La Mora, Pablo;
Tavizón, Gustavo

Publication type:

Article

Algebraic criteria on chemical compound saturation and unsaturation.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 3, p. 432, doi. 10.1002/1097-461X(2000)80:3<432::AID-QUA13>3.0.CO;2-Y

By:

Schulz, L. P.

Publication type:

Article

Calculation of static zero-point vibrational averaging corrections and other vibrational curvature contributions to polarizabilities and hyperpolarizabilities using field-induced coordinates.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 3, p. 471, doi. 10.1002/1097-461X(2000)80:3<471::AID-QUA17>3.0.CO;2-B

By:

Luis, Josep M.;
Champagne, Benoît;
Kirtman, Bernard

Publication type:

Article

From track structure to stochastic chemistry and DNA damage: Microdosimetric perspective.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 3, p. 327, doi. 10.1002/1097-461X(2000)80:3<327::AID-QUA6>3.0.CO;2-0

By:

Zaider, Marco;
Fung, Albert Y. C.;
Li, Jingdong;
Ladik, J.

Publication type:

Article

Quantum dynamical manifolds. 4. High-temperature superconductors.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 3, p. 341, doi. 10.1002/1097-461X(2000)80:3<341::AID-QUA7>3.0.CO;2-D

By:

Collins, T. C.;
Scofield, D. F.

Publication type:

Article

On the use of supermolecule model for calculation of Young's modulus of crystalline polymers.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 3, p. 425, doi. 10.1002/1097-461X(2000)80:3<425::AID-QUA12>3.0.CO;2-0

By:

Peeters, Anik;
Van Alsenoy, C.;
Zhang, M.‐L.;
Van Doren, V. E.

Publication type:

Article

Variational incorporation of negative-energy orbitals in relativistic electronic structure calculations.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 3, p. 461, doi. 10.1002/1097-461X(2000)80:3<461::AID-QUA16>3.0.CO;2-H

By:

Bunge, Carlos F.;
Ley‐Koo, Eugenio;
Jáuregui, Rocio

Publication type:

Article

Application of relativistic theories and quantum electrodynamics to chemical problems.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 3, p. 283, doi. 10.1002/1097-461X(2000)80:3<283::AID-QUA2>3.0.CO;2-L

By:

Grant, Ian P.;
Quiney, Harry M.

Publication type:

Article

A theoretical study for the Pt3-ethylene molecule interaction.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 3, p. 298, doi. 10.1002/1097-461X(2000)80:3<298::AID-QUA3>3.0.CO;2-2

By:

Cruz, A.;
Bertin, V.;
Castro, M.

Publication type:

Article

From interactions to structures and thermodynamic properties.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 3, p. 416, doi. 10.1002/1097-461X(2000)80:3<416::AID-QUA11>3.0.CO;2-5

By:

Borštnik, B.

Publication type:

Article

Geometric phase effect in isotopomers of X3 systems: Use of a split basis technique for the cone states of HD2.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 3, p. 454, doi. 10.1002/1097-461X(2000)80:3<454::AID-QUA15>3.0.CO;2-K

By:

Xu, Z. R.;
Varandas, A. J. C.

Publication type:

Article

Intramolecular dynamics of cationic van der Waals complexes: Case study of ArHCl+.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 3, p. 486, doi. 10.1002/1097-461X(2000)80:3<486::AID-QUA19>3.0.CO;2-Y

By:

Zülicke, L.;
Neumann, R.;
Zuhrt, Ch.;
Schretter, J.

Publication type:

Article

Quantum similarity QSAR: Study of inhibitors binding to thrombin, trypsin, and factor Xa, including a comparison with CoMFA and CoMSIA methods.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 3, p. 265, doi. 10.1002/1097-461X(2000)80:3<265::AID-QUA1>3.0.CO;2-K

By:

Robert, David;
Amat, Lluís;
Carbó‐Dorca, Ramon

Publication type:

Article

Calculation of Zn-doped Y ceramics by the electron-correlated embedded-cluster method.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 3, p. 320, doi. 10.1002/1097-461X(2000)80:3<320::AID-QUA5>3.0.CO;2-O

By:

Kaplan, I. G.;
Soullard, J.

Publication type:

Article

Density matrix theory and computational aspects of quantum dynamics in active medium.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 3, p. 394, doi. 10.1002/1097-461X(2000)80:3<394::AID-QUA9>3.0.CO;2-U

By:

Micha, David A.

Publication type:

Article

Promotional effect of Co or Ni impurity in the catalytic activity of MoS2: An electronic structure study.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 3, p. 406, doi. 10.1002/1097-461X(2000)80:3<406::AID-QUA10>3.0.CO;2-B

By:

Gómez‐Balderas, R.;
Martínez‐Magadán, J. M.;
Santamaria, R.;
Amador, C.

Publication type:

Article

Density functional investigation of atmospheric sulfur chemistry. I. Enthalpy of formation of HSO and related molecules.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 3, p. 439, doi. 10.1002/1097-461X(2000)80:3<439::AID-QUA14>3.0.CO;2-O

By:

Denis, Pablo A.;
Ventura, Oscar N.

Publication type:

Article

Endohedral selenium chains in carbon, boron nitride, and BC2N nanotubes.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 3, p. 480, doi. 10.1002/1097-461X(2000)80:3<480::AID-QUA18>3.0.CO;2-6

By:

Jishi, R. A.;
White, C. T.;
Mintmire, J. W.

Publication type:

Article

Works matching IS 00207608 AND DT 2000 AND VI 80 AND IP 3

Density functional study of FeO<sub>2</sub>, FeO \documentclass{article}\pagestyle{empty}\begin{document}$_{2}^{+}$\end{document}.

Quantum dynamical manifolds 5. Hydrogen mass-spacetime.

A theoretical study of the magnetic properties of the infinite-layer superconductor.

Algebraic criteria on chemical compound saturation and unsaturation.

Calculation of static zero-point vibrational averaging corrections and other vibrational curvature contributions to polarizabilities and hyperpolarizabilities using field-induced coordinates.

From track structure to stochastic chemistry and DNA damage: Microdosimetric perspective.

Quantum dynamical manifolds. 4. High-temperature superconductors.

On the use of supermolecule model for calculation of Young's modulus of crystalline polymers.

Variational incorporation of negative-energy orbitals in relativistic electronic structure calculations.

Application of relativistic theories and quantum electrodynamics to chemical problems.

A theoretical study for the Pt<sub>3</sub>-ethylene molecule interaction.

From interactions to structures and thermodynamic properties.

Geometric phase effect in isotopomers of X<sub>3</sub> systems: Use of a split basis technique for the cone states of HD<sub>2</sub>.

Intramolecular dynamics of cationic van der Waals complexes: Case study of ArHCl<sup>+</sup>.

Quantum similarity QSAR: Study of inhibitors binding to thrombin, trypsin, and factor Xa, including a comparison with CoMFA and CoMSIA methods.

Calculation of Zn-doped Y ceramics by the electron-correlated embedded-cluster method.

Density matrix theory and computational aspects of quantum dynamics in active medium.

Promotional effect of Co or Ni impurity in the catalytic activity of MoS<sub>2</sub>: An electronic structure study.

Density functional investigation of atmospheric sulfur chemistry. I. Enthalpy of formation of HSO and related molecules.

Endohedral selenium chains in carbon, boron nitride, and BC<sub>2</sub>N nanotubes.