Works matching IS 1432881X AND DT 2013 AND VI 132 AND IP 3
Results: 18
MS-CASPT2 study of the low-lying electronic excited states of di-thiosubstituted formic acid dimers.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 3, p. 1, doi. 10.1007/s00214-013-1338-8
- By:
- Publication type:
- Article
Dispersion-corrected Rung 3.5 density functionals.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 3, p. 1, doi. 10.1007/s00214-013-1335-y
- By:
- Publication type:
- Article
Preface.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 3, p. 1, doi. 10.1007/s00214-012-1319-3
- By:
- Publication type:
- Article
On the transferability of fractional contributions to the hydration free energy of amino acids.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 3, p. 1, doi. 10.1007/s00214-013-1343-y
- By:
- Publication type:
- Article
The catalytic mechanism of intramolecular alkylation of α-diimine by rare earth complexes: a DFT study.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 3, p. 1, doi. 10.1007/s00214-013-1341-0
- By:
- Publication type:
- Article
An alternative approximation to state-specific multireference second-order Brillouin-Wigner perturbation theory: size-extensivity correction.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 3, p. 1, doi. 10.1007/s00214-012-1325-5
- By:
- Publication type:
- Article
Polymatic: a generalized simulated polymerization algorithm for amorphous polymers.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 3, p. 1, doi. 10.1007/s00214-013-1334-z
- By:
- Publication type:
- Article
Low-energy nanoscale clusters of (TiC) n = 6, 12: a structural and energetic comparison with MgO.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 3, p. 1, doi. 10.1007/s00214-012-1312-x
- By:
- Publication type:
- Article
Gaussian basis sets of quadruple zeta quality for potassium through xenon: application in CCSD(T) atomic and molecular property calculations.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 3, p. 1, doi. 10.1007/s00214-013-1339-7
- By:
- Publication type:
- Article
Theoretical study of the benzoquinone-tetrathiafulvalene-benzoquinone triad in neutral and oxidized/reduced states.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 3, p. 1, doi. 10.1007/s00214-013-1330-3
- By:
- Publication type:
- Article
A theoretical analysis of the magnetic properties of the low-dimensional copper(II)X(2-X-3-methylpyridine) (X = Cl and Br) complexes.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 3, p. 1, doi. 10.1007/s00214-013-1331-2
- By:
- Publication type:
- Article
Kinetics of the hydrogen abstraction ·CH + alkane → CH + alkyl reaction class: an application of the reaction class transition state theory.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 3, p. 1, doi. 10.1007/s00214-013-1344-x
- By:
- Publication type:
- Article
Accurate ranking of CH·(HO) clusters with the density functional theory supplemental potential approach.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 3, p. 1, doi. 10.1007/s00214-012-1324-6
- By:
- Publication type:
- Article
Validity of molecular dynamics simulations for soft matter: average effects.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 3, p. 1, doi. 10.1007/s00214-013-1332-1
- By:
- Publication type:
- Article
Electronic structure studies of diradicals derived from Closo-Carboranes.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 3, p. 1, doi. 10.1007/s00214-012-1329-1
- By:
- Publication type:
- Article
Alkyl mercury compounds: an assessment of DFT methods.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 3, p. 1, doi. 10.1007/s00214-012-1328-2
- By:
- Publication type:
- Article
Calculating thermodynamic factors of ternary and multicomponent mixtures using the Permuted Widom test particle insertion method.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 3, p. 1, doi. 10.1007/s00214-013-1333-0
- By:
- Publication type:
- Article
Dancing multiplicity states supported by a carboxylated group in dicopper structures bonded to O.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 3, p. 1, doi. 10.1007/s00214-013-1336-x
- By:
- Publication type:
- Article