Issue Information.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 8, p. 475, doi. 10.1002/jcc.24544
- Publication type:
- Article
Works matching IS 01928651 AND DT 2017 AND VI 38 AND IP 8
Results: 10
1
2
Introduction of steered molecular dynamics into UNRES coarse-grained simulations package.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 8, p. 553, doi. 10.1002/jcc.24685
- By:
- Publication type:
- Article
3
Proposal of a simple and effective local reactivity descriptor through a topological analysis of an orbital-weighted fukui function.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 8, p. 481, doi. 10.1002/jcc.24699
- By:
- Publication type:
- Article
4
MPI/OpenMP hybrid parallel algorithm for resolution of identity second-order Møller-Plesset perturbation calculation of analytical energy gradient for massively parallel multicore supercomputers.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 8, p. 489, doi. 10.1002/jcc.24701
- By:
- Publication type:
- Article
5
A systematic approach to calibrate a transferable polarizable force field parameter set for primary alcohols.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 8, p. 508, doi. 10.1002/jcc.24702
- By:
- Publication type:
- Article
6
SMPBS: Web server for computing biomolecular electrostatics using finite element solvers of size modified Poisson-Boltzmann equation.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 8, p. 541, doi. 10.1002/jcc.24703
- By:
- Publication type:
- Article
7
Predicting core level binding energies shifts: Suitability of the projector augmented wave approach as implemented in VASP.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 8, p. 518, doi. 10.1002/jcc.24704
- By:
- Publication type:
- Article
8
Electronic structure of stoichiometric and reduced ZnO from periodic relativistic all electron hybrid density functional calculations using numeric atom-centered orbitals.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 8, p. 523, doi. 10.1002/jcc.24705
- By:
- Publication type:
- Article
9
The role of errors related to DFT methods in calculations involving ion pairs of ionic liquids.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 8, p. 530, doi. 10.1002/jcc.24707
- By:
- Publication type:
- Article
10
Cover Image, Volume 38, Issue 8.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 8, p. i, doi. 10.1002/jcc.24753
- Publication type:
- Article