Works matching IS 1432881X AND DT 2011 AND VI 130 AND IP 4-6
Results: 8
(Hyper)polarizability density analysis for open-shell molecular systems based on natural orbitals and occupation numbers.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 4-6, p. 711, doi. 10.1007/s00214-010-0871-y
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Quantum chemical studies of Lindqvist-type polyoxometalates containing late 3d transition metals ([(py)MWO] (M = Fe, Co, Ni)): M-N bonding and second-order nonlinear optical properties.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 4-6, p. 1043, doi. 10.1007/s00214-011-1059-9
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Symmetry and broken symmetry in molecular orbital description of unstable molecules IV: comparison between single- and multi-reference computational results for antiaromtic molecules.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 4-6, p. 749, doi. 10.1007/s00214-011-0941-9
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The nature of base stacking: a Monte Carlo study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 4-6, p. 859, doi. 10.1007/s00214-011-1046-1
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Ground-state properties of the retinal molecule: from quantum mechanical to classical mechanical computations of retinal proteins.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 4-6, p. 1169, doi. 10.1007/s00214-011-1054-1
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The close-packed triple helix as a possible new structural motif for collagen.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 4-6, p. 1095, doi. 10.1007/s00214-010-0761-3
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An unsymmetrical behavior of reactant units in the Kolbe-Schmitt reaction.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 4-6, p. 891, doi. 10.1007/s00214-010-0803-x
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Interference-induced electron- and hole-conduction asymmetry.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 4-6, p. 815, doi. 10.1007/s00214-011-1045-2
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- Article