Computational chemistry approach for the early detection of drug-induced idiosyncratic liver toxicity.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 4, p. 533, doi. 10.1002/jcc.20812
- By:
- Publication type:
- Article
Works matching IS 01928651 AND DT 2008 AND VI 29 AND IP 4
Results: 14
1
2
Theoretical studies on four-membered ring compounds with NF<sub>2</sub>, ONO<sub>2</sub>, N<sub>3</sub>, and NO<sub>2</sub> groups.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 4, p. 505, doi. 10.1002/jcc.20809
- By:
- Publication type:
- Article
3
Combined QM/MM and path integral simulations of kinetic isotope effects in the proton transfer reaction between nitroethane and acetate ion in water.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 4, p. 514, doi. 10.1002/jcc.20810
- By:
- Publication type:
- Article
4
Full configuration interaction calculation of the low lying valence and Rydberg states of BeH.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 4, p. 523, doi. 10.1002/jcc.20811
- By:
- Publication type:
- Article
5
Theoretical study of the reactions CF<sub>3</sub>CH<sub>2</sub>OCHF<sub>2</sub> + OH/Cl and its product radicals and parent ether(CH<sub>3</sub>CH<sub>2</sub>OCH<sub>3</sub>) with OH.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 4, p. 550, doi. 10.1002/jcc.20813
- By:
- Publication type:
- Article
6
An approximate diatomics in molecules formulation of generalized valence bond theory.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 4, p. 497, doi. 10.1002/jcc.20808
- By:
- Publication type:
- Article
7
Extension of the MST continuum solvation model to the RM1 semiempirical hamiltonian.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 4, p. 578, doi. 10.1002/jcc.20814
- By:
- Publication type:
- Article
8
Components for integral evaluation in quantum chemistry.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 4, p. 562, doi. 10.1002/jcc.20815
- By:
- Publication type:
- Article
9
Unified QSAR and network-based computational chemistry approach to antimicrobials, part 1: Multispecies activity models for antifungals.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 4, p. 656, doi. 10.1002/jcc.20826
- By:
- Publication type:
- Article
10
Understanding topological symmetry: A heuristic approach to its determination.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 4, p. 588, doi. 10.1002/jcc.20816
- By:
- Publication type:
- Article
11
Excitation and circular dichroism spectra of (-)-(3aS, 7aS)-2-chalcogena-trans-hydrindans(Ch = S, Se, Te): SAC and SAC-CI calculations.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 4, p. 612, doi. 10.1002/jcc.20818
- By:
- Publication type:
- Article
12
Quantitative computer simulations of biomolecules: A snapshot.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 4, p. 668, doi. 10.1002/jcc.20819
- By:
- Publication type:
- Article
13
GLYCAM06: A generalizable biomolecular force field. Carbohydrates.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 4, p. 622, doi. 10.1002/jcc.20820
- By:
- Publication type:
- Article
14
Empirical bond-order potential for hydrocarbons: Adaptive treatment of van der Waals interactions.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 4, p. 601, doi. 10.1002/jcc.20817
- By:
- Publication type:
- Article