van der Waals interactions are critical in Car- Parrinello molecular dynamics simulations of porphyrin-fullerene dyads.
- Published in:
- Journal of Computational Chemistry, 2015, v. 36, n. 9, p. 612, doi. 10.1002/jcc.23834
- By:
- Publication type:
- Article
Works matching IS 01928651 AND DT 2015 AND VI 36 AND IP 9
Results: 12
1
2
Quantifying electro/nucleophilicity by partitioning the dual descriptor.
- Published in:
- Journal of Computational Chemistry, 2015, v. 36, n. 9, p. 649, doi. 10.1002/jcc.23840
- By:
- Publication type:
- Article
3
irGPU.proton.Net: Irregular Strong Charge Interaction Networks of Protonatable Groups in Protein Molecules - A GPU Solver Using the Fast Multipole Method and Statistical Thermodynamics.
- Published in:
- Journal of Computational Chemistry, 2015, v. 36, n. 9, p. 689, doi. 10.1002/jcc.23842
- By:
- Publication type:
- Article
4
A DFT study on Cu(I) coordination in Cu-ZSM-5: Effects of the functional choice and tuning of the ONIOM approach.
- Published in:
- Journal of Computational Chemistry, 2015, v. 36, n. 9, p. 660, doi. 10.1002/jcc.23843
- By:
- Publication type:
- Article
5
Cover Image, Volume 36, Issue 9.
- Published in:
- 2015
- Publication type:
- Other
6
Cover Image, Volume 36, Issue 9.
- Published in:
- 2015
- Publication type:
- Other
7
Accuracy assessment of the linear Poisson- Boltzmann equation and reparametrization of the OBC generalized Born model for nucleic acids and nucleic acid-protein complexes.
- Published in:
- Journal of Computational Chemistry, 2015, v. 36, n. 9, p. 585, doi. 10.1002/jcc.23832
- By:
- Publication type:
- Article
8
Single-ended transition state finding with the growing string method.
- Published in:
- Journal of Computational Chemistry, 2015, v. 36, n. 9, p. 601, doi. 10.1002/jcc.23833
- By:
- Publication type:
- Article
9
Accurate reaction barrier heights of pericyclic reactions: Surprisingly large deviations for the CBS-QB3 composite method and their consequences in DFT benchmark studies.
- Published in:
- Journal of Computational Chemistry, 2015, v. 36, n. 9, p. 622, doi. 10.1002/jcc.23837
- By:
- Publication type:
- Article
10
Ab initio calculation of anion proton affinity and ionization potential for energetic ionic liquids.
- Published in:
- Journal of Computational Chemistry, 2015, v. 36, n. 9, p. 597, doi. 10.1002/jcc.23838
- By:
- Publication type:
- Article
11
The adaptive buffered force QM/MM method in the CP2K and AMBER software packages.
- Published in:
- Journal of Computational Chemistry, 2015, v. 36, n. 9, p. 633, doi. 10.1002/jcc.23839
- By:
- Publication type:
- Article
12
Unitary group adapted state specific multireference perturbation theory: Formulation and pilot applications.
- Published in:
- Journal of Computational Chemistry, 2015, v. 36, n. 9, p. 670, doi. 10.1002/jcc.23851
- By:
- Publication type:
- Article