Works matching IS 1432881X AND DT 2014 AND VI 133 AND IP 3
Results: 15
Accurate atomization energies from combining coupled-cluster computations with interference-corrected explicitly correlated second-order perturbation theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 3, p. 1, doi. 10.1007/s00214-014-1446-0
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Properties of local vibrational modes: the infrared intensity.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 3, p. 1, doi. 10.1007/s00214-014-1451-3
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High-level ab initio calculation of the stability of mercury-thiolate complexes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 3, p. 1, doi. 10.1007/s00214-014-1457-x
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The V state of ethylene: valence bond theory takes up the challenge.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 3, p. 1, doi. 10.1007/s00214-013-1441-x
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Theoretical study on the transport properties of oligothiophene-diketopyrrolopyrrole derivatives: quinoidal versus aromatic.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 3, p. 1, doi. 10.1007/s00214-014-1453-1
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Computing optical rotation via an N-body approach.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 3, p. 1, doi. 10.1007/s00214-014-1449-x
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Structural preferences of two unnatural hybrid octapeptides with and without the crystal environment: a computational study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 3, p. 1, doi. 10.1007/s00214-013-1444-7
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On the mutual exclusion of variationality and size consistency.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 3, p. 1, doi. 10.1007/s00214-013-1440-y
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Partial hydration of n-alkyl halides at the water-vapor interface: a molecular simulation study with atmospheric implications.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 3, p. 1, doi. 10.1007/s00214-014-1455-z
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Efficient importance sampling in semiclassical initial value representation calculations for time correlation functions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 3, p. 1, doi. 10.1007/s00214-014-1448-y
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Comparative bonding analysis of N and P versus tetrahedral N and P.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 3, p. 1, doi. 10.1007/s00214-014-1447-z
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Optical signatures of borico dyes: a TD-DFT analysis.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 3, p. 1, doi. 10.1007/s00214-014-1456-y
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Explicitly correlated coupled cluster benchmarks with realistic-sized ligands for some late-transition metal reactions: basis sets convergence and performance of more approximate methods.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 3, p. 1, doi. 10.1007/s00214-014-1452-2
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Group VB transition metal oxide clusters MO (M = Nb, Ta; n = 8-11): structural evolution and chemical bonding.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 3, p. 1, doi. 10.1007/s00214-013-1435-8
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Negative electron affinities from conventional electronic structure methods.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 3, p. 1, doi. 10.1007/s00214-014-1445-1
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