Works matching IS 1432881X AND DT 2006 AND VI 116 AND IP 4/5
Results: 40
Accurate Determination of the Electronic Structure Parameters of the Spin Ladder Compounds SrCu<sub>2</sub>O<sub>3</sub>, Sr<sub>2</sub>Cu<sub>3</sub>O<sub>5</sub> and CaCu<sub>2</sub>O<sub>3</sub>.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 4/5, p. 535, doi. 10.1007/s00214-006-0099-z
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- Article
Electron Localization versus Delocalization and Ferromagnetic Coupling in Mixed Valence Polyoxometalates.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 4/5, p. 509, doi. 10.1007/s00214-006-0088-2
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- Article
Effective Hamiltonian Approach for Strongly Correlated Systems.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 4/5, p. 524, doi. 10.1007/s00214-006-0090-8
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- Article
Ionisation Potential, Electron Affinity and Polar Bond: A First-order Correction Method for Interaction Energy.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 4/5, p. 450, doi. 10.1007/s00214-006-0097-1
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- Article
A Topological Study of the Ferromagnetic “No-Pair Bonding” in Maximum-Spin Lithium clusters: <sup> n+1</sup>Li<sub> n </sub> ( n=2–6).
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 4/5, p. 390, doi. 10.1007/s00214-006-0081-9
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- Article
A Smplified Method for the Computation of Correlation Effects on the Band Structure of Semiconductors.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 4/5, p. 398, doi. 10.1007/s00214-006-0091-7
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- Article
Towards a Frequency Independent Incremental Ab Initio Scheme for the Self Energy.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 4/5, p. 486, doi. 10.1007/s00214-006-0085-5
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- Article
Spin Symmetry Requirements in Density Functional Theory: The Proper Way to Predict Magnetic Coupling Constants in Molecules and Solids.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 4/5, p. 587, doi. 10.1007/s00214-006-0104-6
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- Article
A Self-consistent Reaction Field Model of Solvation Using Distributed Multipoles. II: Second Energy Derivatives and Application to Vibrational Spectra.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 4/5, p. 664, doi. 10.1007/s00214-006-0112-6
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- Article
An Extended Group Function Model for Intermolecular Interactions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 4/5, p. 683, doi. 10.1007/s00214-006-0114-4
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- Article
Making More Extensive Use of the Coupled-cluster Wave Function: from the Standard Energy Expression to the Energy Expectation Value.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 4/5, p. 440, doi. 10.1007/s00214-006-0096-2
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- Article
Towards the Development and Applications of Manifestly Spin-free Multi-reference Coupled Electron-pair Approximation-like Methods: A State Specific Approach.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 4/5, p. 621, doi. 10.1007/s00214-006-0108-2
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- Article
The nature of the Au<sup>I</sup> ... Au<sup>I</sup> Interactions between Cationic [AuL<sub>2</sub>]<sup>+</sup> Complexes in the Solid State.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 4/5, p. 472, doi. 10.1007/s00214-006-0083-7
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- Article
Structure and Dynamics of Methyl-substituted Beryllocene: [Be(C<sub>5</sub>Me<sub>5</sub>)<sub>2</sub>].
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 4/5, p. 480, doi. 10.1007/s00214-006-0084-6
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- Article
On the Bond Length Change upon 4 f <sup>1</sup> → 5 d <sup>1</sup> Excitations in Eightfold Coordination: CaF<sub>2</sub>:Ce<sup>3+</sup> Cubic Defects.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 4/5, p. 505, doi. 10.1007/s00214-006-0087-3
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- Article
Forces on the Nuclei of a Molecule in Optical Fields.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 4/5, p. 420, doi. 10.1007/s00214-006-0093-5
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- Article
Multireference State-specific Coupled Cluster Approach with the CAS Reference: Inserting Be into H<sub>2</sub>.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 4/5, p. 427, doi. 10.1007/s00214-006-0094-4
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- Article
Excited States of Conjugated Hydrocarbons Using the Molecular Mechanics - Valence Bond (MMVB) Method: Conical Intersections and Dynamics.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 4/5, p. 670, doi. 10.1007/s00214-006-0113-5
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- Article
Size Consistent Properties from Size-consistent Self-consistent Configuration Interaction Coefficients.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 4/5, p. 700, doi. 10.1007/s00214-006-0116-2
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- Article
DFT Calculation of Deuterium Quadrupolar Tensor in Crystal Anthracene.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 4/5, p. 711, doi. 10.1007/s00214-006-0117-1
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- Article
From Effective Hamiltonians to Fluctuation and Dissipation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 4/5, p. 559, doi. 10.1007/s00214-006-0101-9
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- Article
Accurate Ab Initio Calculations for LiH and its Ions, LiH<sup>+</sup> and LiH<sup>−</sup>.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 4/5, p. 566, doi. 10.1007/s00214-006-0102-8
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- Article
Application of Exact Analytic Total Energy Functional for Hooke’s Atom to He, Li<sup>+</sup> and Be<sup>++</sup>: An Examination of the Universality of the Energy Functional in DFT.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 4/5, p. 608, doi. 10.1007/s00214-006-0106-4
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- Article
Similarities in the Intensities of Analogous Rydberg–Rydberg Transitions in the Molecular Series CF<sub> x </sub> Cl<sub> y </sub>( x=3, 2, 1; y=1, 2, 3).
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 4/5, p. 614, doi. 10.1007/s00214-006-0107-3
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- Article
Is the CH<sub>2</sub>OH + O<sub>2</sub> → CH<sub>2</sub> = O + HO<sub>2</sub> Reaction Barrierless? An Ab Initio Study on the Reaction Mechanism.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 4/5, p. 637, doi. 10.1007/s00214-006-0109-1
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- Article
Analysis of Main Factors Determining the Prediction of Stabilization Energies of Halide-water Clusters.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 4/5, p. 691, doi. 10.1007/s00214-006-0115-3
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- Article
Symmetry-adapted Localized Wannier Functions Suitable for Periodic Local Correlation Methods.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 4/5, p. 726, doi. 10.1007/s00214-006-0119-z
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- Article
Theoretical Study of the Metal–Metal Interaction in Dipalladium(I) Complexes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 4/5, p. 497, doi. 10.1007/s00214-006-0086-4
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- Article
Optical Properties of Noble Metal Clusters as a Function of the Size: Comparison between Experiments and a Semi-Quantal Theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 4/5, p. 514, doi. 10.1007/s00214-006-0089-1
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- Article
A Simple Approximate Perturbation Approach to Quasi-degenerate Systems.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 4/5, p. 434, doi. 10.1007/s00214-006-0095-3
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- Article
Solvent Effects on the UV (n → π*) and NMR (<sup>17</sup>O) Spectra of Acetone in Aqueous Solution: Development and Validation of a Modified A MBER Force Field for an Integrated MD/DFT/PCM Approach.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 4/5, p. 456, doi. 10.1007/s00214-006-0098-0
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- Article
The Spectroscopy of Copper and Silver Monohalides: What Modern Quantum Chemistry Can and Cannot do.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 4/5, p. 641, doi. 10.1007/s00214-006-0110-8
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- Article
Two-body Reduced Density Matrix Reconstruction for Van der Waals Systems.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 4/5, p. 462, doi. 10.1007/s00214-006-0082-8
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- Article
Quantum Chemistry Close to the Fermi Level: Reducing Clusters to Few Active Hole and/or Electron Systems.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 4/5, p. 549, doi. 10.1007/s00214-006-0100-x
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- Article
The Double Exchange Phenomenon Revisited: The [Re<sub>2</sub>OCl<sub>10</sub>]<sup>3−</sup> Compound.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 4/5, p. 576, doi. 10.1007/s00214-006-0103-7
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- Article
Dressed Second-order Epstein–Nesbet Perturbation Theory and Consequences of Orbital Delocalization for the BSSE Correction in Dimer Systems (in Honor of J.-P. Malrieu).
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 4/5, p. 655, doi. 10.1007/s00214-006-0111-7
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- Article
Theoretical Study of the Distortion from Regular Tetrahedral Structure of M(NH<sub>2</sub>)<sub>4</sub> Complexes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 4/5, p. 718, doi. 10.1007/s00214-006-0118-0
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- Publication type:
- Article
Accurate DMBE Potential Energy Surface For the N(<sup>2</sup>D) + H<sub>2</sub>(<sup>1</sup>Σ) Reaction Using an Improved Switching Function Formalism.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 4/5, p. 404, doi. 10.1007/s00214-006-0092-6
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- Article
Interplay between Theoretical Quantum Chemistry and Cold Atom Experiments.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 4/5, p. 598, doi. 10.1007/s00214-006-0105-5
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About the scientific contribution of Jean-Paul Malrieu.
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- 2006
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- Publication type:
- Editorial