Works matching IS 1432881X AND DT 2009 AND VI 123 AND IP 3/4
Results: 22
Learning from the past: a personal view on the perspectives of quantum computational chemistry.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 123, n. 3/4, p. 157, doi. 10.1007/s00214-009-0568-2
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An overview of the electronic structure in trigonal bipyramidal clusters of main elements or mixed with transition metals.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 123, n. 3/4, p. 365, doi. 10.1007/s00214-009-0563-7
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Interaction of biomolecular systems with titanium-based materials: computational investigations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 123, n. 3/4, p. 299, doi. 10.1007/s00214-009-0513-4
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Topological models of magnetic field induced current density field in small molecules.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 123, n. 3/4, p. 353, doi. 10.1007/s00214-009-0530-3
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Reduced dipole pseudospectra for the accurate tabulation of C<sub>6</sub> dispersion coefficients.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 123, n. 3/4, p. 257, doi. 10.1007/s00214-009-0531-2
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The importance of Colle–Salvetti for computational density functional theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 123, n. 3/4, p. 165, doi. 10.1007/s00214-009-0522-3
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The self-interaction error and the description of non-dynamic electron correlation in density functional theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 123, n. 3/4, p. 171, doi. 10.1007/s00214-009-0545-9
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Analysis of the stability of finite subspaces in density functional theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 123, n. 3/4, p. 189, doi. 10.1007/s00214-009-0556-6
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The O + O<sub>2</sub> reaction: quantum detailed probabilities and thermal rate coefficients.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 123, n. 3/4, p. 249, doi. 10.1007/s00214-009-0524-1
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Some questions on the exchange contribution to the effective potential of the Kohn–Sham theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 123, n. 3/4, p. 197, doi. 10.1007/s00214-009-0510-7
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Combinatorics of angular momentum recoupling theory: spin networks, their asymptotics and applications.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 123, n. 3/4, p. 237, doi. 10.1007/s00214-009-0519-y
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A local-MP2 approach to the ab initio study of electron correlation in crystals and to the simulation of vibrational spectra: the case of Ice XI.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 123, n. 3/4, p. 327, doi. 10.1007/s00214-009-0512-5
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A numerical method for computing dispersion constants.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 123, n. 3/4, p. 265, doi. 10.1007/s00214-009-0520-5
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A theoretical study of the solvent effect on Diels-Alder reaction in room temperature ionic liquids using a supermolecular approach.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 123, n. 3/4, p. 347, doi. 10.1007/s00214-009-0525-0
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Chemical reactivity of second-row transition metal clusters from Hückel-type calculations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 123, n. 3/4, p. 311, doi. 10.1007/s00214-009-0529-9
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A variational density matrix approach with nonlocal effective potential.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 123, n. 3/4, p. 183, doi. 10.1007/s00214-009-0515-2
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Stepwise versus concerted mechanisms in the Wittig reaction in vacuo and in THF: the case of 2,4-dimethyl-3-pyrrol-1-yl-pentanal and triphenylphosphonium ylide.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 123, n. 3/4, p. 337, doi. 10.1007/s00214-009-0521-4
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From Hartree–Fock and Heitler–London to chemical orbitals.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 123, n. 3/4, p. 209, doi. 10.1007/s00214-009-0526-z
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Three-dimensional diabatic models for the ππ* → nπ* excited-state decay of uracil derivatives in solution.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 123, n. 3/4, p. 273, doi. 10.1007/s00214-009-0527-y
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Structural and electronic properties of small platinum metallorganic complexes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 123, n. 3/4, p. 317, doi. 10.1007/s00214-009-0551-y
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A multireference n-electron Valence State Perturbation Theory study of the electronic spectrum of s-tetrazine.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 123, n. 3/4, p. 287, doi. 10.1007/s00214-009-0560-x
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Some questions on the exchange contribution to the effective potential of the Kohn–Sham theory.
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- 2009
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