(Q46067417)

19 December 2017

title

An efficient algorithm for the density-functional theory treatment of dispersion interactions (English)

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19 December 2017

2

Dieter Cremer

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19 December 2017

author name string

Jürgen Gräfenstein

series ordinal

1

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19 December 2017

language of work or name

English

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publication date

1 March 2009

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19 December 2017

Journal of Chemical Physics

published in

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19 December 2017

volume

130

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19 December 2017

issue

12

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19 December 2017

page(s)

124105

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19 December 2017

Aromatic-aromatic interaction: a mechanism of protein structure stabilization

cites work

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Cold collisions catalyse conformational conversion.

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Substituent effects in pi-pi interactions: sandwich and T-shaped configurations.

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High-level ab initio computations of structures and interaction energies of naphthalene dimers: origin of attraction and its directionality

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A density-functional study on pi-aromatic interaction: benzene dimer and naphthalene dimer.

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C-H stretching vibrational shift of benzene dimer: consistency of experiment and calculation

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Investigation of the benzene-dimer potential energy surface: DFT/CCSD(T) correction scheme

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Long-range corrected density functional study on weakly bound systems: balanced descriptions of various types of molecular interactions.

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Fluctuation-dissipation theorem density-functional theory

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From The Cover: The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties

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Investigation of the benzene-naphthalene and naphthalene-naphthalene potential energy surfaces: DFT/CCSD(T) correction scheme

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Accurate description of van der Waals complexes by density functional theory including empirical corrections

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Semiempirical GGA-type density functional constructed with a long-range dispersion correction.

21 January 2018

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Semiempirical hybrid density functional with perturbative second-order correlation

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Generalized Gradient Approximation Made Simple

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Density-functional exchange-energy approximation with correct asymptotic behavior

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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

21 January 2018

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Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

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The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

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Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

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Hybrid Meta Density Functional Theory Methods for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions: The MPW1B95 and MPWB1K Models and Comparative Assessments for Hydrogen Bonding and van der Waals Interactions

21 January 2018

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Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions

21 January 2018

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Density Functionals for Noncovalent Interaction Energies of Biological Importance

21 January 2018

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Calculation of intermolecular interactions in the benzene dimer using coupled-cluster and local electron correlation methods

21 January 2018

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Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs

21 January 2018

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Spin-Component Scaling Methods for Weak and Stacking Interactions

21 January 2018

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Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment

21 January 2018

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Density functional theory and molecular clusters

21 January 2018

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21 January 2018

Identifiers

DOI

10.1063/1.3079822

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19 December 2017

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19 December 2017