Works matching IS 1432881X AND DT 2011 AND VI 129 AND IP 1
Results: 12
The effect of local approximations on first-order properties from expectation-value coupled cluster theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 1, p. 15, doi. 10.1007/s00214-010-0872-x
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Theoretical study of phenol adsorption on the (8, 0) silicon carbide nanotube.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 1, p. 85, doi. 10.1007/s00214-011-0896-x
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Reduction mechanism in class A methionine sulfoxide reductases: a theoretical chemistry investigation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 1, p. 93, doi. 10.1007/s00214-011-0901-4
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Determination of the charge transport abilities of polymorphs [CFCu](4,4′-bipy) with different interactions: a density functional theoretical investigation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 1, p. 45, doi. 10.1007/s00214-010-0883-7
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Electronic spectrum of FCO: theoretical calculations of vertical excitation energies and intensities.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 1, p. 53, doi. 10.1007/s00214-010-0884-6
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Modeling quantum vibrational excitations in condensed-phase molecular systems.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 1, p. 31, doi. 10.1007/s00214-010-0882-8
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Theoretical design study on photophysical property of the organoboron quinolate derivatives.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 1, p. 63, doi. 10.1007/s00214-011-0888-x
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Using multipole point charge distributions to provide the electrostatic potential in the variational explicit polarization (X-Pol) potential.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 1, p. 3, doi. 10.1007/s00214-011-0889-9
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Hydrogen abstraction reactions of OH radicals with CFClCClXH (X = F, Cl) and CFClCClXH (X = F, Cl): a mechanistic and kinetic study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 1, p. 73, doi. 10.1007/s00214-011-0892-1
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Editorial.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 1, p. 1, doi. 10.1007/s00214-011-0907-y
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Theoretical insights into the catalytic mechanism of β-hexosaminidase.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 1, p. 119, doi. 10.1007/s00214-011-0904-1
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A computational study of the radical-radical reaction of O(P) + CH with comparisons to gas-phase kinetics and crossed-beam experiments.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 1, p. 105, doi. 10.1007/s00214-011-0903-2
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