DLPNO-CCSD(T) scaled methods for the accurate treatment of large supramolecular complexes.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 21, p. 1869, doi. 10.1002/jcc.24835
- By:
- Publication type:
- Article
Works matching IS 01928651 AND DT 2017 AND VI 38 AND IP 21
Results: 9
1
2
Update of the ATTRACT force field for the prediction of protein-protein binding affinity.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 21, p. 1887, doi. 10.1002/jcc.24836
- By:
- Publication type:
- Article
3
Cover Image, Volume 38, Issue 21.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 21, p. i, doi. 10.1002/jcc.24872
- Publication type:
- Article
4
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 21, p. 1819, doi. 10.1002/jcc.24636
- Publication type:
- Article
5
A toolchain for the automatic generation of computer codes for correlated wavefunction calculations.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 21, p. 1853, doi. 10.1002/jcc.24833
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- Publication type:
- Article
6
Assessing the role of Hartree- Fock exchange, correlation energy and long range corrections in evaluating ionization potential, and electron affinity in density functional theory.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 21, p. 1844, doi. 10.1002/jcc.24828
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- Publication type:
- Article
7
CHARMM-GUI ligand reader and modeler for CHARMM force field generation of small molecules.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 21, p. 1879, doi. 10.1002/jcc.24829
- By:
- Publication type:
- Article
8
Regularized regression analysis of digitized molecular structures in organic reactions for quantification of steric effects.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 21, p. 1825, doi. 10.1002/jcc.24791
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- Publication type:
- Article
9
Development of a multisite model for Ni(II) ion in solution from thermodynamic and kinetic data.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 21, p. 1834, doi. 10.1002/jcc.24827
- By:
- Publication type:
- Article