Works matching IS 1432881X AND DT 2013 AND VI 132 AND IP 11
Results: 9
Shortcomings of CVD modeling of SiC today.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 11, p. 1, doi. 10.1007/s00214-013-1398-9
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A dispersion-corrected density functional theory case study on ethyl acetate conformers, dimer, and molecular crystal.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 11, p. 1, doi. 10.1007/s00214-013-1399-8
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How does the ambiguity of the electronic stress tensor influence its ability to reveal the atomic shell structure.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 11, p. 1, doi. 10.1007/s00214-013-1392-2
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Theoretical study on excited-state intermolecular proton transfer reactions of 1 H-pyrrolo[3,2- h]quinoline with water and methanol.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 11, p. 1, doi. 10.1007/s00214-013-1397-x
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Naphthalene dimer and naphthalene dimer with Ar: calibration calculations and the effect of Ar on the stability and vibrational frequencies.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 11, p. 1, doi. 10.1007/s00214-013-1395-z
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Modeling triplet flavin-indole electron transfer and interradical dipolar interaction: a perturbative approach.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 11, p. 1, doi. 10.1007/s00214-013-1393-1
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Probing the performances of HISS functionals for the description of excited states of molecular systems.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 11, p. 1, doi. 10.1007/s00214-013-1396-y
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Theoretical study of the complex reaction of O(P) with cis-2-butene.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 11, p. 1, doi. 10.1007/s00214-013-1394-0
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Improved convergence of Hartree-Fock style excited-state wavefunctions using second-order optimisation with an exact Hessian.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 11, p. 1, doi. 10.1007/s00214-013-1400-6
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