Theoretical study on the excited states of psoralen compounds bonded to a thymine residue.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 3, p. 309
- By:
- Publication type:
- Article
Works matching IS 01928651 AND DT 2004 AND VI 25 AND IP 3
Results: 15
1
2
Second-order atomic Fukui indices from the electron-pair density in the framework of the atoms in molecules theory.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 3, p. 439
- By:
- Publication type:
- Article
3
Analysis of the intermolecular interactions between CH<sub>3</sub>OCH<sub>3</sub>, CF<sub>3</sub>OCH<sub>3</sub>, CF<sub>3</sub>OCF<sub>3</sub>, and CH<sub>2</sub>F<sub>2</sub>, CHF<sub>3</sub>.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 3, p. 447
- By:
- Publication type:
- Article
4
Theoretical model of internal rotation in monosubstituted derivatives of furfural.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 3, p. 429
- By:
- Publication type:
- Article
5
Isomers of C<sub>20</sub>: An energy profile III.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 3, p. 322
- By:
- Publication type:
- Article
6
A finite B-spline basis set for accurate diatomic molecule calculations.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 3, p. 368
- By:
- Publication type:
- Article
7
Class I ribonucleotide reductase revisited: The effect of removing a proton on Glu441.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 3, p. 311
- By:
- Publication type:
- Article
8
Theoretical study on the rate constants for the C<sub>2</sub>H<sub>5</sub> + HBr → C<sub>2</sub>H<sub>6</sub> + Br reaction.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 3, p. 423
- By:
- Publication type:
- Article
9
Calculation of affinities of peptides for proteins.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 3, p. 393
- By:
- Publication type:
- Article
10
Time-reversible always stable predictorcorrector method for molecular dynamics of polarizable molecules.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 3, p. 335
- By:
- Publication type:
- Article
11
Automated docking of highly flexible ligands by genetic algorithms: A critical assessment.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 3, p. 412
- By:
- Publication type:
- Article
12
QM/MM study of aqueous solvation of the uranyl fluoride [UO<sub>2</sub>F<sub>4</sub><sup>2-</sup>] complex.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 3, p. 386
- By:
- Publication type:
- Article
13
A simple computational scheme for obtaining localized bonding schemes and their weights from a CASSCF wave function.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 3, p. 343
- By:
- Publication type:
- Article
14
Krylov subspace accelerated inexact Newton method for linear and nonlinear equations.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 3, p. 328
- By:
- Publication type:
- Article
15
New developments in the symmetry-adapted algorithm of the Polarizable Continuum Model.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 3, p. 375
- By:
- Publication type:
- Article