Works matching IS 1432881X AND DT 2007 AND VI 117 AND IP 5/6
Results: 41
Investigation of electric-field-gradient-induced birefringence in H<sub>2</sub> and D<sub>2</sub>.
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- 2007
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- Publication type:
- Correction Notice
Theoretical modeling of the benzoic acid adsorption on the GaAs (001)-β<sub>2</sub>(2 × 4) oxidized surface.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 673, doi. 10.1007/s00214-006-0230-1
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- Article
Molecular properties and stacking of 1-substituted hexaalkoxy triphenylenes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 1085, doi. 10.1007/s00214-006-0229-7
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- Article
Stochastic modelling of roto-translational motion of dyes in micellar environment.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 1017, doi. 10.1007/s00214-006-0228-8
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- Article
Gaussian grid: a computational chemistry experiment over a web service-oriented grid.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 1145, doi. 10.1007/s00214-006-0227-9
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- Article
A gate mechanism indicated in the selectivity filter of the potassium channel KscA.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 1121, doi. 10.1007/s00214-006-0226-x
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- Article
Excited state properties of sizable molecules in solution: from structure to reactivity.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 1073, doi. 10.1007/s00214-006-0225-y
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- Article
An integrated computational tool for the study of the optical properties of nanoscale devices: application to solar cells and molecular wires.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 1093, doi. 10.1007/s00214-006-0224-z
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- Article
Problems in molecular dynamics of condensed phases.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 1105, doi. 10.1007/s00214-006-0223-0
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- Article
Excited state dynamics with the direct trajectory surface hopping method: azobenzene and its derivatives as a case study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 1131, doi. 10.1007/s00214-006-0222-1
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- Article
A quantum mechanical polarizable continuum model for the calculation of resonance Raman spectra in condensed phase.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 1029, doi. 10.1007/s00214-006-0221-2
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- Article
Complex excited dynamics around a plateau on a retinal-like potential surface: chaos, multi-exponential decays and quantum/classical differences.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 1061, doi. 10.1007/s00214-006-0220-3
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- Article
Light driven molecular switches: exploring and tuning their photophysical and photochemical properties.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 1041, doi. 10.1007/s00214-006-0219-9
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- Article
The localized Hartree–Fock method for a self-interaction free Kohn–Sham potential: applications to closed and open-shell molecules.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 981, doi. 10.1007/s00214-006-0218-x
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- Article
Investigation of electric-field-gradient-induced birefringence in H<sub>2</sub> and D<sub>2</sub>.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 969, doi. 10.1007/s00214-006-0217-y
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- Publication type:
- Article
Theoretical modeling of spectroscopic properties of molecules in solution: toward an effective dynamical discrete/continuum approach.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 1001, doi. 10.1007/s00214-006-0216-z
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- Article
Electron transfer rates and Franck–Condon factors: an application to the early electron transfer steps in photosynthetic reaction centers.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 957, doi. 10.1007/s00214-006-0215-0
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- Article
A computational multiscale strategy to the study of amorphous materials.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 933, doi. 10.1007/s00214-006-0214-1
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- Article
Ab initio vibrational spectra and dielectric properties of carbonates: magnesite, calcite and dolomite.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 991, doi. 10.1007/s00214-006-0213-2
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- Article
Recent advances in molecular photoionization by density functional theory based approaches.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 943, doi. 10.1007/s00214-006-0212-3
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- Article
Magnetotropicity of five-membered heterocyclic molecules.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 903, doi. 10.1007/s00214-006-0211-4
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- Article
Electron-transfer in molecular functional materials.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 915, doi. 10.1007/s00214-006-0210-5
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- Article
Structure and dynamics of mesogens using intermolecular potentials derived from ab initio calculations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 885, doi. 10.1007/s00214-006-0209-y
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- Article
Chemical insight into electron density and wave functions: software developments and applications to crystals, molecular complexes and materials science.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 847, doi. 10.1007/s00214-006-0208-z
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- Article
New perspectives in multireference perturbation theory: the n-electron valence state approach.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 743, doi. 10.1007/s00214-006-0207-0
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- Article
Non-stationary states in chemistry.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 755, doi. 10.1007/s00214-006-0206-1
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- Article
A test case for time-dependent density functional theory calculations of electronic circular dichroism: 2-chloro-4-methoxy-6- [(R)-1-phenylethylamino]-1,3,5- triazine.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 793, doi. 10.1007/s00214-006-0205-2
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- Article
Theory of oxides surfaces, interfaces and supported nano-clusters.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 827, doi. 10.1007/s00214-006-0204-3
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- Article
Computational approaches to shed light on molecular mechanisms in biological processes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 723, doi. 10.1007/s00214-006-0203-4
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- Article
Theoretical mechanistic studies on oxidation reactions of some saturated and unsaturated organic molecules.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 699, doi. 10.1007/s00214-006-0202-5
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- Article
Chemistry at surfaces: from ab initio structures to quantum dynamics.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 805, doi. 10.1007/s00214-006-0201-6
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- Article
Extremely localized molecular orbitals: theory and applications.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 685, doi. 10.1007/s00214-006-0200-7
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- Article
The role of quantum chemistry in the elucidation of the elementary mechanisms of catalytic processes: from atoms, to surfaces, to enzymes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 765, doi. 10.1007/s00214-006-0199-9
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- Article
Beyond a Hartree–Fock description of crystalline solids: the case of lithium hydride.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 781, doi. 10.1007/s00214-006-0198-x
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- Article
Statistical mechanical modelling of chemical reactions in complex systems: the kinetics of the Haem carbon monoxide binding–unbinding reaction in Myoglobin.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 637, doi. 10.1007/s00214-006-0197-y
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- Article
Computational NMR spectroscopy: reversing the information flow.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 603, doi. 10.1007/s00214-006-0196-z
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- Article
Few-body quantum and many-body classical hyperspherical approaches to reactions and to cluster dynamics.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 709, doi. 10.1007/s00214-006-0195-0
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- Article
Structural and new spectroscopic properties of neutral $$[\hbox{M(dmit)}_{\bf 2}] (\hbox{dmit} = \hbox{C}_{\bf 3} \hbox{S}_{\bf 5}^{\bf 2-}$$ , 1,3-dithiole-2-thione-4,5-dithiolate) and $$[\hbox{M}(\hbox{H}_{\bf 2}\hbox{timdt})_{\bf 2}](\hbox{H}_{\bf 2}\hbox{timdt} = \hbox{H}_{\bf 2} \hbox{C}_{\bf 3} \hbox{N}_{\bf 2} \hbox{S}_{\bf 3}^{\bf 1-}$$ , monoanion of imidazolidine-2,4,5-trithione) complexes within the density functional approach
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 621, doi. 10.1007/s00214-006-0194-1
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- Article
Interaction of NH $$({X} {3}{\Sigma} {-})$$ with Rb and Cs atoms: similarities and differences from an highly correlated ab initio study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 649, doi. 10.1007/s00214-006-0193-2
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- Article
Theoretical and computational chemistry in Italy: an overview.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 599, doi. 10.1007/s00214-006-0192-3
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- Article
Chemistry of and on TiO<sub>2</sub>-anatase surfaces by DFT calculations: a partial review.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 663, doi. 10.1007/s00214-006-0191-4
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- Article