Works matching IS 1432881X AND DT 2003 AND VI 110 AND IP 6
Results: 17
Exact and approximate forms of the kinetic energy functional T<sub>s</sub>[ρ] for molecules obtained via local-scaling transformations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 110, n. 6, p. 395, doi. 10.1007/s00214-003-0493-8
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Self-consistent-field – Hartree–Fock method with finite nuclear mass corrections.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 110, n. 6, p. 367
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New structural parameters of fullerenes for principal component analysis.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 110, n. 6, p. 371, doi. 10.1007/s00214-003-0490-y
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Theoretical study of the gas-phase thermolysis reaction of alkyl (ethyl, isopropyl, and tert-butyl) N,N-dimethylcarbamates and N,N-diethylcarbamates.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 110, n. 6, p. 377, doi. 10.1007/s00214-003-0491-x
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A density functional theory study of the gas-phase elimination reactions of 4-arylideneimino-1,2,4-triazol-3(2H )-ones and their 3(2H )-thione analogues.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 110, n. 6, p. 387, doi. 10.1007/s00214-003-0492-9
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Rayleigh and Raman light scattering in hydrogen-bonded acetonitrile–water.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 110, n. 6, p. 360, doi. 10.1007/s00214-003-0488-5
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New isospectral generalized potentials.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 110, n. 6, p. 403, doi. 10.1007/s00214-003-0494-7
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Monte Carlo study of three-dimensional organization of water molecules around DNA fragments.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 110, n. 6, p. 460, doi. 10.1007/s00214-003-0502-y
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Immiscible fluid flow through nanotubes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 110, n. 6, p. 410, doi. 10.1007/s00214-003-0495-6
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The maximum hardness and minimum polarizability principles as the basis for the study of reaction profiles.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 110, n. 6, p. 421, doi. 10.1007/s00214-003-0497-4
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Synthesis of anticonvulsant sulfamides. Theoretical study of the related mechanism.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 110, n. 6, p. 434, doi. 10.1007/s00214-003-0499-2
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Theoretical study on reactions catalyzed by gallium-substituted zeolites.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 110, n. 6, p. 441, doi. 10.1007/s00214-003-0500-0
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Transferable group contributions for a variety of chemical phenomena and compounds.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 110, n. 6, p. 446, doi. 10.1007/s00214-003-0501-z
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Theoretical study of the adsorption of oxygen on a Cu(100) surface and the coadsorption with alkali atoms.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 110, n. 6, p. 414, doi. 10.1007/s00214-003-0496-5
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Caffeine interactions with nucleic acids. Molecular mechanics calculations of model systems for explanation of mechanisms of biological actions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 110, n. 6, p. 466, doi. 10.1007/s00214-003-0503-x
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The Quitel-2002.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 110, n. 6, p. 359, doi. 10.1007/s00214-003-0550-3
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Rationalization of the optical rotatory power of chiral molecules into atomic terms: a study of N<sub>2</sub>H<sub>4</sub>.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 110, n. 6, p. 428, doi. 10.1007/s00214-003-0498-3
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