Works matching IS 1432881X AND DT 2004 AND VI 112 AND IP 3
Results: 7
The influence of simulation conditions in molecular dynamics investigations of model β-sheet peptides.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 3, p. 145, doi. 10.1007/s00214-004-0565-4
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- Article
Reduced-size representations of high-quality atomic densities. The hybrid Gaussian–exponential case.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 3, p. 113, doi. 10.1007/s00214-004-0594-z
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- Article
The expansion of hydrogen states in Gaussian orbitals.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 3, p. 124, doi. 10.1007/s00214-004-0573-4
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- Article
Method for evaluation of density functional integrals in molecular calculations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 3, p. 141, doi. 10.1007/s00214-003-0562-z
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- Article
A scheme for the economical use of numerical basis sets in calculations with SIESTA.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 3, p. 158, doi. 10.1007/s00214-004-0598-8
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- Article
Can STO basis sets do a good job in evaluating molecular electromagnetic properties? II: Second hyperpolarizability of H<sub>2</sub>O, CH<sub>4</sub> and NH<sub>3</sub> according to the TDHF theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 3, p. 135, doi. 10.1007/s00214-004-0574-3
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- Article
Development and optimisation of a novel genetic algorithm for studying model protein folding.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 3, p. 163, doi. 10.1007/s00214-004-0601-4
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- Article