Works matching IS 01928651 AND DT 2000 AND VI 21 AND IP 15

Results: 7

Adaptive multilevel finite element solution of the Poisson-Boltzmann equation I. Algorithms and examples.

Published in:

Journal of Computational Chemistry, 2000, v. 21, n. 15, p. 1319, doi. 10.1002/1096-987X(20001130)21:15<1319::AID-JCC1>3.0.CO;2-8

By:

Holst, M.;
Baker, N.;
Wang, F.

Publication type:

Article

Accurate and efficient determination of higher roots in diagonalization of large matrices based in function restricted optimization algorithms.

Published in:

Journal of Computational Chemistry, 2000, v. 21, n. 15, p. 1375, doi. 10.1002/1096-987X(20001130)21:15<1375::AID-JCC5>3.0.CO;2-2

By:

Bofill, Josep Maria;
Moreira, Ibério de Pinho Ribeiro;
Anglada, Josep Maria;
Illas, Francesc

Publication type:

Article

Atomic transferability within the exchange-correlation density.

Published in:

Journal of Computational Chemistry, 2000, v. 21, n. 15, p. 1361, doi. 10.1002/1096-987X(20001130)21:15<1361::AID-JCC4>3.0.CO;2-I

By:

Fradera, Xavier;
Duran, Miquel;
Mestres, Jordi

Publication type:

Article

Iterative method for finding the low-energy conformations based on the concept of molecular volumes.

Published in:

Journal of Computational Chemistry, 2000, v. 21, n. 15, p. 1353, doi. 10.1002/1096-987X(20001130)21:15<1353::AID-JCC3>3.0.CO;2-G

By:

Raos, Nenad

Publication type:

Article

Complete basis set model chemistry applied to molecules of increasing molecular complexity: Thermochemical properties of organic sulfur derivatives.

Published in:

Journal of Computational Chemistry, 2000, v. 21, n. 15, p. 1405, doi. 10.1002/1096-987X(20001130)21:15<1405::AID-JCC7>3.0.CO;2-0

By:

Benassi, Rois;
Taddei, Fernando

Publication type:

Article

Adaptive multilevel finite element solution of the Poisson-Boltzmann equation II. Refinement at solvent-accessible surfaces in biomolecular systems.

Published in:

Journal of Computational Chemistry, 2000, v. 21, n. 15, p. 1343, doi. 10.1002/1096-987X(20001130)21:15<1343::AID-JCC2>3.0.CO;2-K

By:

Baker, N.;
Holst, M.;
Wang, F.

Publication type:

Article

The orientation and distance-dependence analysis of the electron transfer reactivity: An electron correlation level investigation of Mn2+(H2O)2/Mn3+(H2O)2 system.

Published in:

Journal of Computational Chemistry, 2000, v. 21, n. 15, p. 1387, doi. 10.1002/1096-987X(20001130)21:15<1387::AID-JCC6>3.0.CO;2-T

By:

Bu, Yuxiang;
Liu, Chengbu

Publication type:

Article

Works matching IS 01928651 AND DT 2000 AND VI 21 AND IP 15

Adaptive multilevel finite element solution of the Poisson-Boltzmann equation I. Algorithms and examples.

Accurate and efficient determination of higher roots in diagonalization of large matrices based in function restricted optimization algorithms.

Atomic transferability within the exchange-correlation density.

Iterative method for finding the low-energy conformations based on the concept of molecular volumes.

Complete basis set model chemistry applied to molecules of increasing molecular complexity: Thermochemical properties of organic sulfur derivatives.

Adaptive multilevel finite element solution of the Poisson-Boltzmann equation II. Refinement at solvent-accessible surfaces in biomolecular systems.

The orientation and distance-dependence analysis of the electron transfer reactivity: An electron correlation level investigation of Mn<sup>2+</sup>(H<sub>2</sub>O)<sub>2</sub>/Mn<sup>3+</sup>(H<sub>2</sub>O)<sub>2</sub> system.