First principles calculations of the structure and V L-edge X-ray absorption spectra of V2O5 using local pair natural orbital coupled cluster theory and spin–orbit coupled configuration interaction approaches (Q58009648)

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English	First principles calculations of the structure and V L-edge X-ray absorption spectra of V2O5 using local pair natural orbital coupled cluster theory and spin–orbit coupled configuration interaction approaches	article

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First principles calculations of the structure and V L-edge X-ray absorption spectra of V2O5 using local pair natural orbital coupled cluster theory and spin–orbit coupled configuration interaction approaches (English)

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Dimitrios Maganas

object named as

Dimitrios Maganas

1

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object named as

Frank Neese

7

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Michael Roemelt

object named as

Michael Roemelt

2

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Annette Trunschke

4

object named as

Annette Trunschke

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Robert Schlögl

6

object named as

Robert Schlögl

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Axel Knop-Gericke

5

object named as

Axel Knop-Gericke

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Michael Hävecker

3

object named as

Michael Hävecker

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language of work or name

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publication date

2013

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Physical Chemistry Chemical Physics

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15

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19

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7260

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L-edge XANES of 3d-transition metals

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Prediction of iron K-edge absorption spectra using time-dependent density functional theory.

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L-edge X-ray absorption spectroscopy of non-heme iron sites: experimental determination of differential orbital covalency

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1 reference

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Time-dependent density functional calculations of ligand K-edge X-ray absorption spectra

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Use of approximate integrals in ab initio theory. An application in MP2 energy calculations

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Semiempirical hybrid density functional with perturbative second-order correlation

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Applicability of the no-pair equation with free-particle projection operators to atomic and molecular structure calculations.

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All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms

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COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient

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Calculation of solvent shifts on electronic g-tensors with the conductor-like screening model (COSMO) and its self-consistent generalization to real solvents (direct COSMO-RS).

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Improved description of the structure of molecular and layered crystals: ab initio DFT calculations with van der Waals corrections.

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Modeling the noble metal/TiO2 (110) interface with hybrid DFT functionals: a periodic electrostatic embedded cluster model study.

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X-ray Absorption Spectroscopy of Titanium Oxide by Time Dependent Density Functional Calculations

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Identifiers

10.1039/C3CP50709B

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