Theoretical study on reaction mechanism of the fluoromethylene radical with nitrogen dioxide.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 15, p. 1888, doi. 10.1002/jcc.20121
- By:
- Publication type:
- Article
Works matching IS 01928651 AND DT 2004 AND VI 25 AND IP 15
Results: 16
1
2
Fast fragments: The development of a parallel effective fragment potential method.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 15, p. 1926, doi. 10.1002/jcc.20135
- By:
- Publication type:
- Article
3
Fast topological analysis of 2D and 3D grids of data: Application to the atoms in molecule (AIM) and the electron localization function (ELF).
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 15, p. 1920, doi. 10.1002/jcc.20102
- By:
- Publication type:
- Article
4
Interconversion behavior of the CH bond in the CH.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 15, p. 1910, doi. 10.1002/jcc.20134
- By:
- Publication type:
- Article
5
Calculation of the vibration frequencies of α-quartz: The effect of Hamiltonian and basis set.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 15, p. 1873, doi. 10.1002/jcc.20120
- By:
- Publication type:
- Article
6
A hybrid approach combining energy density analysis with the interaction energy decomposition method.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 15, p. 1882, doi. 10.1002/jcc.20117
- By:
- Publication type:
- Article
7
A theoretical study of solvent effects on tautomerism and electronic absorption spectra of 3-hydroxy-2-mercaptopyridine and 2,3-dihydroxypyridine.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 15, p. 1833, doi. 10.1002/jcc.20123
- By:
- Publication type:
- Article
8
Hildebrand and Hansen solubility parameters from Molecular Dynamics with applications to electronic nose polymer sensors.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 15, p. 1814, doi. 10.1002/jcc.20098
- By:
- Publication type:
- Article
9
The performance of nonhybrid density functionals for calculating the structures and spin states of Fe(II) and Fe(III) complexes.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 15, p. 1840, doi. 10.1002/jcc.20101
- By:
- Publication type:
- Article
10
Systematic study of vibrational frequencies calculated with the self-consistent charge density functional tight-binding method.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 15, p. 1858, doi. 10.1002/jcc.20112
- By:
- Publication type:
- Article
11
Biased fragment distribution in MC simulation of protein folding.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 15, p. 1895, doi. 10.1002/jcc.20109
- By:
- Publication type:
- Article
12
Large-scale molecular dynamics simulations of HLA-A*0201 complexed with a tumor-specific antigenic peptide: Can the α3 and β<sub>2</sub>m domains be neglected?
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 15, p. 1803, doi. 10.1002/jcc.20100
- By:
- Publication type:
- Article
13
Using quaternions to calculate RMSD.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 15, p. 1849, doi. 10.1002/jcc.20110
- By:
- Publication type:
- Article
14
Prediction of pK<sub>a</sub> shifts in proteins using a combination of molecular mechanical and continuum solvent calculations.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 15, p. 1865, doi. 10.1002/jcc.20111
- By:
- Publication type:
- Article
15
Quantitative structure-activity relationships for phenyl triazolinones of protoporphyrinogen oxidase inhibitors: A density functional theory study.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 15, p. 1827, doi. 10.1002/jcc.20122
- By:
- Publication type:
- Article
16
A polynomial version of the generator coordinate Dirac-Fock method.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 15, p. 1904, doi. 10.1002/jcc.20115
- By:
- Publication type:
- Article