Works matching IS 1432881X AND DT 2014 AND VI 133 AND IP 8
Results: 17
Locating saddle points of any index on potential energy surfaces by the generalized gentlest ascent dynamics.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 8, p. 1, doi. 10.1007/s00214-014-1510-9
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- Article
Mechanisms of f-f hypersensitive transition intensities of lanthanide trihalide molecules: a spin-orbit configuration interaction study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 8, p. 1, doi. 10.1007/s00214-014-1517-2
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- Article
Anchoring the potential energy surface for the Br + HO → HBr + OH reaction.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 8, p. 1, doi. 10.1007/s00214-014-1513-6
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- Article
Singlet-triplet separations of di-radicals treated by the DEA/DIP-EOM-CCSD methods.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 8, p. 1, doi. 10.1007/s00214-014-1514-5
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- Article
Transition metal atomic multiplet states through the lens of single-reference coupled-cluster and the equation-of-motion coupled-cluster methods.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 8, p. 1, doi. 10.1007/s00214-014-1515-4
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- Article
Rapid evaluation of the interaction energies for O-H···O hydrogen-bonded complexes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 8, p. 1, doi. 10.1007/s00214-014-1516-3
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- Article
A comparison of singlet and triplet states for one- and two-dimensional graphene nanoribbons using multireference theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 8, p. 1, doi. 10.1007/s00214-014-1511-8
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- Article
The role of core-valence electron correlation in gallium halides: a comparison of composite methods.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 8, p. 1, doi. 10.1007/s00214-014-1518-1
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- Article
Signatures of classical bifurcations in the quantum scattering resonances of dissociating molecules.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 8, p. 1, doi. 10.1007/s00214-014-1519-0
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- Article
Estimating hydrogen bond energies: comparison of methods.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 8, p. 1, doi. 10.1007/s00214-014-1520-7
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- Article
Theoretical study of linker-type effect in carbazole-carbazole-based dyes on performances of dye-sensitized solar cells.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 8, p. 1, doi. 10.1007/s00214-014-1523-4
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- Article
The reaction mechanism of UDP-GlcNAc 5,6-dehydratase: a quantum mechanical/molecular mechanical (QM/MM) study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 8, p. 1, doi. 10.1007/s00214-014-1524-3
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- Article
Effect of a chiral electrostatic cavity on product selection in a reaction with a bifurcating reaction path.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 8, p. 1, doi. 10.1007/s00214-014-1525-2
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- Publication type:
- Article
Classical reactive scattering in a quantum spirit: improving the shape of rotational state distributions for indirect reactions in the quantum regime.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 8, p. 1, doi. 10.1007/s00214-014-1527-0
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- Article
State-to-state quantum dynamics of the N(S) + C( $$\tilde{X}$$ Σ) → CN( $$\tilde{X}$$ Σ) + C(P) reaction.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 8, p. 1, doi. 10.1007/s00214-014-1529-y
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- Article
DFT and TD-DFT studies on osmacycle dyes with tunable photoelectronic properties for solar cells.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 8, p. 1, doi. 10.1007/s00214-014-1531-4
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- Article
In memoriam Hermann Hartmann, founder of TCA, on the occasion of his 100th birthday.
- Published in:
- 2014
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- Publication type:
- Editorial