Works matching IS 1432881X AND DT 2007 AND VI 117 AND IP 1
Results: 19
CHIH-DFT Determination of the Molecular Structure and Infrared and Ultraviolet Spectra of Azathiophenes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 1, p. 57, doi. 10.1007/s00214-006-0128-y
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Charge Transport Properties of Molecular Junctions Built from Dithiol Polyenes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 1, p. 29, doi. 10.1007/s00214-006-0125-1
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Atoms-in-molecules from the Stockholder Partition of the Molecular Two-electron Distribution.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 1, p. 7, doi. 10.1007/s00214-006-0078-4
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Quantum Monte Carlo Calculation of Correlation Effects on Bond Orders.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 1, p. 41, doi. 10.1007/s00214-006-0131-3
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Predicting Potential Stable Isomers on the Singlet Surface of the [H,P,C,S] System by the MP2 and QCISD(T) Methods.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 1, p. 49, doi. 10.1007/s00214-006-0146-9
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Structural Dynamics of Some Large-Ring Cyclodextrins. A Molecular Dynamics Study: An Analysis of Force Field Performance.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 1, p. 85, doi. 10.1007/s00214-006-0137-x
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Electronic Structures of 5d Transition Metal Monoxides by Density Functional Theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 1, p. 115, doi. 10.1007/s00214-006-0147-8
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Acceleration of Correlation-corrected Vibrational Self-consistent Field Calculation Times for Large Polyatomic Molecules.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 1, p. 69, doi. 10.1007/s00214-006-0132-2
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Multipole analysis of electron repulsion energies in many-electron atoms.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 1, p. 123, doi. 10.1007/s00214-006-0153-x
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Unravelling Hot Spots: a comprehensive computational mutagenesis study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 1, p. 99, doi. 10.1007/s00214-006-0151-z
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Time-dependent density functional theory study on electronic and spectroscopic properties for Ph<sub>2</sub>Bq and its complexes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 1, p. 1, doi. 10.1007/s00214-005-0025-9
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An efficient parallelization scheme for molecular dynamics simulations with many-body, flexible, polarizable empirical potentials: application to water.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 1, p. 73, doi. 10.1007/s00214-006-0145-x
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Ionic liquid-alkane association in dilute solutions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 1, p. 127, doi. 10.1007/s00214-006-0155-8
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Computation of density of perfluoroalkyl methacrylates: a molecular modeling approach.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 1, p. 167, doi. 10.1007/s00214-006-0156-7
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Initial anticrossing between Stark manifold n and n+1 in Na.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 1, p. 163, doi. 10.1007/s00214-006-0158-5
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An ab initio quantum chemical comparative study of possible additive rules and linear relations in parent and extended sulfur diimide families.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 1, p. 153, doi. 10.1007/s00214-006-0159-4
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Isomerization reactions of RSNO (R=H, C<sub> n </sub>H<sub>2 n+1</sub> n≤ 4).
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 1, p. 145, doi. 10.1007/s00214-006-0164-7
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Perturbation expansion theory corrected from basis set superposition error II. Charge transfer, pair correlationand dispersion terms.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 1, p. 137, doi. 10.1007/s00214-006-0157-6
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Effective tailor-made force field parameterization of the several Zn coordination environments in the puzzling FTase enzyme: opening the door to the full understanding of its elusive catalytic mechanism.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 1, p. 171, doi. 10.1007/s00214-006-0170-9
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