Works matching IS 1432881X AND DT 2011 AND VI 128 AND IP 1
Results: 13
Assessment of the ωB97 family for excited-state calculations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 1, p. 127, doi. 10.1007/s00214-010-0783-x
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Importance of iron as the metal ion in peptide deformylase: a biomimetic computational study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 1, p. 137, doi. 10.1007/s00214-010-0827-2
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Hydrogenated amorphous silicon nanostructures: novel structure-reactivity relationships for cyclization and ring opening in the gas phase.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 1, p. 91, doi. 10.1007/s00214-010-0767-x
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Springer in the International Year of Chemistry 2011.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 1, p. 1, doi. 10.1007/s00214-010-0858-8
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- Article
Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 1, p. 69, doi. 10.1007/s00214-010-0764-0
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Acetonitrile adsorption and decomposition on the SnO (110) surface: a first-principles computation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 1, p. 63, doi. 10.1007/s00214-010-0755-1
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Computational insight into protein circular dichroism: detailed analysis of contributions of individual chromophores in TEM-1 β-lactamase.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 1, p. 25, doi. 10.1007/s00214-010-0744-4
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Atomic carbon adsorption on Ni nanoclusters: a DFT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 1, p. 17, doi. 10.1007/s00214-010-0736-4
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Quantum mechanical/molecular mechanical study of anthrax lethal factor catalysis.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 1, p. 83, doi. 10.1007/s00214-010-0765-z
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Direct calculation of the Coulomb matrix: Slater-type orbitals.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 1, p. 115, doi. 10.1007/s00214-010-0771-1
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Trends in template/fragment-free protein structure prediction.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 1, p. 3, doi. 10.1007/s00214-010-0799-2
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Atomic shell structure based on inhomogeneity measures of the electron density.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 1, p. 39, doi. 10.1007/s00214-010-0745-3
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An empirical, variational method of approach to unsymmetric valley-ridge inflection points.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 1, p. 47, doi. 10.1007/s00214-010-0749-z
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