Accurate prediction of basicity in aqueous solution with COSMO-RS.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 1, p. 11, doi. 10.1002/jcc.20309
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2006 AND VI 27 AND IP 1
Results: 11
1
2
Study of peptide conformation in terms of the ABEEM/MM method.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 1, p. 1, doi. 10.1002/jcc.20317
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- Publication type:
- Article
3
Toward a rational design of β-peptide structures.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 1, p. 20, doi. 10.1002/jcc.20299
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- Publication type:
- Article
4
What role do surfaces play in GB models? A new-generation of surface-generalized born model based on a novel gaussian surface for biomolecules.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 1, p. 72, doi. 10.1002/jcc.20307
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- Publication type:
- Article
5
Recognition of tandem sialic acid residues by CD38: A theoretical study.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 1, p. 53, doi. 10.1002/jcc.20310
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- Publication type:
- Article
6
Relativistic Gaussian basis sets for molecular calculations: Fully optimized single-family exponent basis sets for H&bond;Hg.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 1, p. 48, doi. 10.1002/jcc.20313
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- Publication type:
- Article
7
A multireference configuration interaction method based on the separated electron pair wave functions.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 1, p. 39, doi. 10.1002/jcc.20319
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- Publication type:
- Article
8
Electronic structure, chemical bonding, and finite-temperature magnetic properties of full Heusler alloys.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 1, p. 90, doi. 10.1002/jcc.20308
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- Publication type:
- Article
9
Accurate relativistic adapted Gaussian basis sets for hydrogen through xenon without variational prolapse and to be used with both uniform sphere and Gaussian nucleus models.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 1, p. 61, doi. 10.1002/jcc.20321
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- Publication type:
- Article
10
Computation of vertical excitation energies of retinal and analogs: Scope and limitations.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 1, p. 116, doi. 10.1002/jcc.20305
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- Publication type:
- Article
11
A charge-scaling implementation of the variational electrostatic projection method.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 1, p. 103, doi. 10.1002/jcc.20318
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- Publication type:
- Article