CENCALC: A computational tool for conformational entropy calculations from molecular simulations.
- Published in:
- Journal of Computational Chemistry, 2013, v. 34, n. 23, p. 2041, doi. 10.1002/jcc.23350
- By:
- Publication type:
- Article
Works matching IS 01928651 AND DT 2013 AND VI 34 AND IP 23
Results: 11
1
2
The ORP basis set designed for optical rotation calculations.
- Published in:
- Journal of Computational Chemistry, 2013, v. 34, n. 23, p. 2006, doi. 10.1002/jcc.23347
- By:
- Publication type:
- Article
3
First principle and ReaxFF molecular dynamics investigations of formaldehyde dissociation on Fe(100) surface.
- Published in:
- Journal of Computational Chemistry, 2013, v. 34, n. 23, p. 1982, doi. 10.1002/jcc.23320
- By:
- Publication type:
- Article
4
Polarization functions for the modified m6-31G basis sets for atoms Ga through Kr.
- Published in:
- Journal of Computational Chemistry, 2013, v. 34, n. 23, p. 2014, doi. 10.1002/jcc.23353
- By:
- Publication type:
- Article
5
Inside Cover, Volume 34, Issue 23.
- Published in:
- Journal of Computational Chemistry, 2013, v. 34, n. 23, p. iii, doi. 10.1002/jcc.23393
- Publication type:
- Article
6
A high-accuracy theoretical study of the CH <sub>n</sub>P Systems n = 1-3.
- Published in:
- Journal of Computational Chemistry, 2013, v. 34, n. 23, p. 2020, doi. 10.1002/jcc.23357
- By:
- Publication type:
- Article
7
Cover Image, Volume 34, Issue 23.
- Published in:
- Journal of Computational Chemistry, 2013, v. 34, n. 23, p. i, doi. 10.1002/jcc.23392
- Publication type:
- Article
8
The α-effect exhibited in gas-phase S<sub>N</sub>2@N and S<sub>N</sub>2@C reactions.
- Published in:
- Journal of Computational Chemistry, 2013, v. 34, n. 23, p. 1997, doi. 10.1002/jcc.23356
- By:
- Publication type:
- Article
9
The performance of density functional and wavefunction-based methods for 2D and 3D structures of Au<sub>10</sub>.
- Published in:
- Journal of Computational Chemistry, 2013, v. 34, n. 23, p. 1975, doi. 10.1002/jcc.23338
- By:
- Publication type:
- Article
10
A polarizable ellipsoidal force field for halogen bonds.
- Published in:
- Journal of Computational Chemistry, 2013, v. 34, n. 23, p. 2032, doi. 10.1002/jcc.23362
- By:
- Publication type:
- Article
11
A morphometric approach for the accurate solvation thermodynamics of proteins and ligands.
- Published in:
- Journal of Computational Chemistry, 2013, v. 34, n. 23, p. 1969, doi. 10.1002/jcc.23348
- By:
- Publication type:
- Article