Theoretical study concerning the reactivity of imine derivatives of polycyclic aromatic hydrocarbons.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 5, p. 601
- By:
- Publication type:
- Article
Works matching IS 01928651 AND DT 2003 AND VI 24 AND IP 5
Results: 13
1
2
nMoldyn: A program package for a neutron scattering oriented analysis of molecular dynamics simulations.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 5, p. 657
- By:
- Publication type:
- Article
3
High-dimensional model representations generated from low order termslp-RS-HDMR.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 5, p. 647
- By:
- Publication type:
- Article
4
Molecular mechanics force field parameterization of the fluorescent probe rhodamine 6G using automated frequency matching.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 5, p. 632
- By:
- Publication type:
- Article
5
Performance assessment of density-functional methods for study of charge-transfer complexes.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 5, p. 623
- By:
- Publication type:
- Article
6
Systematic errors in DFT calculations of haloalkane heats of formation.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 5, p. 640
- By:
- Publication type:
- Article
7
Sparse matrix multiplications for linear scaling electronic structure calculations in an atom-centered basis set using multiatom blocks.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 5, p. 618
- By:
- Publication type:
- Article
8
Dual-level direct dynamics studies for the reactions of dimethyl ether with hydrogen atom and methyl radical.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 5, p. 593
- By:
- Publication type:
- Article
9
Modeling zinc in biomolecules with the self consistent charge-density functional tight binding (SCC-DFTB) method: Applications to structural and energetic analysis.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 5, p. 565
- By:
- Publication type:
- Article
10
Concerning the reaction between singlet nitrenium ions and water: A computational investigation on competitive reaction paths.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 5, p. 547
- By:
- Publication type:
- Article
11
Development of hardware accelerator for molecular dynamics simulations: A computation board that calculates nonbonded interactions in cooperation with fast multipole method.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 5, p. 582
- By:
- Publication type:
- Article
12
Comparison of various implicit solvent models in molecular dynamics simulations of immunoglobulin G light chain dimer.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 5, p. 531
- By:
- Publication type:
- Article
13
Vertical spectrum of the C<sub>2</sub>H<sub>2</sub><sup>+</sup> system. An open shell (SC)<sup>2</sup>-CAS-SDCI study.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 5, p. 609
- By:
- Publication type:
- Article