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Preface.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 3, p. 1, doi. 10.1007/s00214-012-1319-3
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A theoretical analysis of the magnetic properties of the low-dimensional copper(II)X(2-X-3-methylpyridine) (X = Cl and Br) complexes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 3, p. 1, doi. 10.1007/s00214-013-1331-2
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Electronic structure studies of diradicals derived from Closo-Carboranes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 3, p. 1, doi. 10.1007/s00214-012-1329-1
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Dancing multiplicity states supported by a carboxylated group in dicopper structures bonded to O.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 3, p. 1, doi. 10.1007/s00214-013-1336-x
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Calculating thermodynamic factors of ternary and multicomponent mixtures using the Permuted Widom test particle insertion method.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 3, p. 1, doi. 10.1007/s00214-013-1333-0
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MS-CASPT2 study of the low-lying electronic excited states of di-thiosubstituted formic acid dimers.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 3, p. 1, doi. 10.1007/s00214-013-1338-8
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Dispersion-corrected Rung 3.5 density functionals.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 3, p. 1, doi. 10.1007/s00214-013-1335-y
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An alternative approximation to state-specific multireference second-order Brillouin-Wigner perturbation theory: size-extensivity correction.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 3, p. 1, doi. 10.1007/s00214-012-1325-5
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Alkyl mercury compounds: an assessment of DFT methods.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 3, p. 1, doi. 10.1007/s00214-012-1328-2
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Theoretical study of the benzoquinone-tetrathiafulvalene-benzoquinone triad in neutral and oxidized/reduced states.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 3, p. 1, doi. 10.1007/s00214-013-1330-3
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- Article
Polymatic: a generalized simulated polymerization algorithm for amorphous polymers.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 3, p. 1, doi. 10.1007/s00214-013-1334-z
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Low-energy nanoscale clusters of (TiC) n = 6, 12: a structural and energetic comparison with MgO.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 3, p. 1, doi. 10.1007/s00214-012-1312-x
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Gaussian basis sets of quadruple zeta quality for potassium through xenon: application in CCSD(T) atomic and molecular property calculations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 3, p. 1, doi. 10.1007/s00214-013-1339-7
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On the transferability of fractional contributions to the hydration free energy of amino acids.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 3, p. 1, doi. 10.1007/s00214-013-1343-y
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The catalytic mechanism of intramolecular alkylation of α-diimine by rare earth complexes: a DFT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 3, p. 1, doi. 10.1007/s00214-013-1341-0
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Kinetics of the hydrogen abstraction ·CH + alkane → CH + alkyl reaction class: an application of the reaction class transition state theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 3, p. 1, doi. 10.1007/s00214-013-1344-x
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Accurate ranking of CH·(HO) clusters with the density functional theory supplemental potential approach.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 3, p. 1, doi. 10.1007/s00214-012-1324-6
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Validity of molecular dynamics simulations for soft matter: average effects.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 3, p. 1, doi. 10.1007/s00214-013-1332-1
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