Works matching IS 01928651 AND DT 2007 AND VI 28 AND IP 10
Results: 16
Structural and electronic properties of boron-doped lithium clusters: Ab initio and DFT studies.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 10, p. 1677, doi. 10.1002/jcc.20637
- By:
- Publication type:
- Article
Theoretical study of the vertical excited states of benzene, pyrimidine, and pyrazine by the symmetry adapted cluster—Configuration interaction method.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 10, p. 1658, doi. 10.1002/jcc.20555
- By:
- Publication type:
- Article
Origin of intrinsic 3<sub>10</sub>-helix versus strand stability in homopolypeptides and its implications for the accuracy of the Amber force field.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 10, p. 1648, doi. 10.1002/jcc.20616
- By:
- Publication type:
- Article
A parallel distributed data CPHF algorithm for analytic Hessians.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 10, p. 1685, doi. 10.1002/jcc.20633
- By:
- Publication type:
- Article
Chemical graph theory and n-center electron delocalization indices: A study on polycyclic aromatic hydrocarbons.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 10, p. 1625, doi. 10.1002/jcc.20647
- By:
- Publication type:
- Article
Characterization of conformational equilibria through Hamiltonian and temperature replica-exchange simulations: Assessing entropic and environmental effects.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 10, p. 1634, doi. 10.1002/jcc.20652
- By:
- Publication type:
- Article
Comparison of the numerical stability of methods for anharmonic calculations of vibrational molecular energies.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 10, p. 1617, doi. 10.1002/jcc.20654
- By:
- Publication type:
- Article
Protein structure prediction: Combining de novo modeling with sparse experimental data.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 10, p. 1668, doi. 10.1002/jcc.20657
- By:
- Publication type:
- Article
Quantum mechanical charge field molecular dynamics simulation of the TiO<sup>2+</sup> ion in aqueous solution.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 10, p. 1704, doi. 10.1002/jcc.20659
- By:
- Publication type:
- Article
Quick scheme for evaluation of atomic charges in arbitrary aluminophosphate sieves on the basis of electron densities calculated with DFT methods.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 10, p. 1695, doi. 10.1002/jcc.20660
- By:
- Publication type:
- Article
Ultrafast shape recognition to search compound databases for similar molecular shapes.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 10, p. 1711, doi. 10.1002/jcc.20681
- By:
- Publication type:
- Article
Molecular dynamics simulation of single wall carbon nanotubes polymerization under compression.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 10, p. 1724, doi. 10.1002/jcc.20684
- By:
- Publication type:
- Article
Excited state properties, fluorescence energies, and lifetime of a poly(fluorene-pyridine) copolymer, based on TD-DFT investigation.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 10, p. 1735, doi. 10.1002/jcc.20685
- By:
- Publication type:
- Article
Change in a protein's electronic structure induced by an explicit solvent: An ab initio fragment molecular orbital study of ubiquitin.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 10, p. 1750, doi. 10.1002/jcc.20686
- By:
- Publication type:
- Article
Computational tool to model the packing of polycyclic chains: Structural analysis of amorphous polythiophene.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 10, p. 1743, doi. 10.1002/jcc.20687
- By:
- Publication type:
- Article
Molecular dynamics simulation in the grand canonical ensemble.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 10, p. 1763, doi. 10.1002/jcc.20689
- By:
- Publication type:
- Article