Investigation of the benzene-naphthalene and naphthalene-naphthalene potential energy surfaces: DFT/CCSD(T) correction scheme (Q46465398)

22 December 2017

title

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

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22 December 2017

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Petr Nachtigall

3

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author name string

Miroslav Rubes

series ordinal

1

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22 December 2017

Ota Bludský

series ordinal

2

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22 December 2017

publication date

1 August 2008

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22 December 2017

published in

ChemPhysChem

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22 December 2017

volume

9

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22 December 2017

issue

12

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22 December 2017

page(s)

1702-1708

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22 December 2017

Understanding of assembly phenomena by aromatic-aromatic interactions: benzene dimer and the substituted systems

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

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Potential energy surface for the benzene dimer and perturbational analysis of pi-pi interactions

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

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7 January 2021

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

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An ab initio study of the low energy structures of the naphthalene dimer

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7 January 2021

Theoretical Study on the Structure and the Frequency of Isomers of the Naphthalene Dimer

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7 January 2021

Physical origins of interactions in dimers of polycyclic aromatic hydrocarbons

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7 January 2021

Erratum: Van der Waals Density Functional for General Geometries [Phys. Rev. Lett.92, 246401 (2004)]

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

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Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations

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Energy ranking of molecular crystals using density functional theory calculations and an empirical van der waals correction

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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

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7 January 2021

Generalized Gradient Approximation Made Simple

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Intermolecular pi-pi interactions in solids

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7 January 2021

Ab initioinvestigation of intermolecular interactions in solid benzene

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

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Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy.

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7 January 2021

Electronic structure calculations on workstation computers: The program system turbomole

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7 January 2021

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

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7 January 2021

Origin of attraction and directionality of the pi/pi interaction: model chemistry calculations of benzene dimer interaction

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7 January 2021

MP2 and CCSD(T) study on hydrogen bonding, aromatic stacking and nonaromatic stacking

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7 January 2021

Cold collisions catalyse conformational conversion.

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7 January 2021

An experimental value for the B(1u) C-H stretch mode in benzene.

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7 January 2021

The rotational spectrum, structure and dynamics of a benzene dimer

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https://api.crossref.org/works/10.1002%2FCPHC.200800274

7 January 2021

Structure of the naphthalene dimer from rare gas tagging

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7 January 2021

A Prototype for Graphene Material Simulation: Structures and Interaction Potentials of Coronene Dimers

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7 January 2021

Identifiers

DOI

10.1002/CPHC.200800274

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22 December 2017

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22 December 2017