Works matching IS 1432881X AND DT 2013 AND VI 132 AND IP 2
Results: 14
Structures and energetics of organosilanes in the gaseous phase: a computational study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 2, p. 1, doi. 10.1007/s00214-012-1323-7
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- Article
Erratum to: Theoretical reference values for the AE6 and BH6 test sets from explicitly correlated coupled-cluster theory.
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- 2013
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- Correction Notice
Structure and stability of organic molecules containing heavy rare gas atoms.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 2, p. 1, doi. 10.1007/s00214-012-1314-8
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Erratum to: Methods of continuous translation of the origin of the current density revisited.
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- 2013
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- Correction Notice
Comparison of pure and hybrid DFT functionals for geometry optimization and calculation of redox potentials for iron nitrosyl complexes with 'μ-SCN' bridging ligands.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 2, p. 1, doi. 10.1007/s00214-012-1316-6
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- Article
Erratum to: Improving the study of proton transfers between amino acid side chains in solution: choosing appropriate DFT functionals and avoiding hidden pitfalls.
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- 2013
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- Correction Notice
Isodesmic reaction for p K calculations of common organic molecules.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 2, p. 1, doi. 10.1007/s00214-012-1310-z
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Density functional study of ternary FeCo Ni ( x + y + z = 7) clusters.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 2, p. 1, doi. 10.1007/s00214-012-1318-4
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The one-electron picture in the Piris natural orbital functional 5 (PNOF5).
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 2, p. 1, doi. 10.1007/s00214-012-1298-4
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Combining molecular dynamics with Monte Carlo simulations: implementations and applications.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 2, p. 1, doi. 10.1007/s00214-012-1320-x
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Mechanisms and kinetics of hydrogen abstraction of methylhydrazine and deuterated methylhydrazine with H/D atoms.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 2, p. 1, doi. 10.1007/s00214-012-1321-9
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Analysis of the origin of lateral interactions in the adsorption of small organic molecules on oxide surfaces.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 2, p. 1, doi. 10.1007/s00214-012-1311-y
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A time-dependent DFT/molecular dynamics study of the proton-wire responsible for the red fluorescence in the LSSmKate2 protein.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 2, p. 1, doi. 10.1007/s00214-012-1327-3
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CO oxidation on Cu-doped Ag clusters.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 2, p. 1, doi. 10.1007/s00214-012-1322-8
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- Article