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DFT-SAPT Intermolecular Interaction Energies Employing Exact-Exchange Kohn–Sham Response Methods

Journal of chemical theory and computation, 2018-04, Vol.14 (4), p.1943-1959

Heßelmann, Andreas

2018

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The Molpro quantum chemistry package

The Journal of chemical physics, 2020-04, Vol.152 (14), p.144107-144107

2020

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Intermolecular symmetry-adapted perturbation theory study of large organic complexes

The Journal of chemical physics, 2014-09, Vol.141 (9), p.094107-094107

2014

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The coulombic σ-hole model describes bonding in CX3I⋯Y− complexes completely

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (35), p.22849-22855

2018

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Low scaling random-phase approximation electron correlation method including exchange interactions using localised orbitals

The Journal of chemical physics, 2017-05, Vol.146 (17), p.174110-174110

Heßelmann, Andreas

2017

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Intermolecular interaction energies from fourth order many-body perturbation theory. Impact of individual electron correlation contributions

The Journal of chemical physics, 2019-09, Vol.151 (11)

Heßelmann, Andreas

2019

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Local Molecular Orbitals from a Projection onto Localized Centers

Journal of chemical theory and computation, 2016-06, Vol.12 (6), p.2720-2741

Hesselmann, Andreas

2016

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Improved supermolecular second order Møller-Plesset intermolecular interaction energies using time-dependent density functional response theory

The Journal of chemical physics, 2008-04, Vol.128 (14), p.144112-144112

Hesselmann, Andreas

2008

Volltextzugriff (PDF)

Geometry optimisations with a nonlocal density-functional theory method based on a double Hirshfeld partitioning

The Journal of chemical physics, 2018-07, Vol.149 (4), p.044103-044103

Heßelmann, Andreas

2018

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Molecular energies from an incremental fragmentation method

The Journal of chemical physics, 2016-02, Vol.144 (8), p.084109-084109

2016

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Efficient self-consistent treatment of electron correlation within the random phase approximation

The Journal of chemical physics, 2013-08, Vol.139 (8), p.084113-084113

2013

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Trifluoromethyl: An Amphiphilic Noncovalent Bonding Partner

Chemphyschem, 2017-04, Vol.18 (7), p.772-784

2017

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Correlation effects and many-body interactions in water clusters

Beilstein journal of organic chemistry, 2018-05, Vol.14 (1), p.979-991

Heßelmann, Andreas

2018

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Assessment of a Nonlocal Correction Scheme to Semilocal Density Functional Theory Methods

Journal of chemical theory and computation, 2013-01, Vol.9 (1), p.273-283

Heßelmann, Andreas

2013

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Molecular Excitation Energies from Time-Dependent Density Functional Theory Employing Random-Phase Approximation Hessians with Exact Exchange

Journal of chemical theory and computation, 2015-04, Vol.11 (4), p.1607-1620

Heßelmann, Andreas

2015

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Third-order corrections to random-phase approximation correlation energies

The Journal of chemical physics, 2011-05, Vol.134 (20), p.204107-204107-12

Hesselmann, Andreas

2011

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Accurate Intermolecular Interaction Energies from a Combination of MP2 and TDDFT Response Theory

Journal of chemical theory and computation, 2010-01, Vol.6 (1), p.168-178

2010

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Polarisabilities of long conjugated chain molecules with density functional response methods: The role of coupled and uncoupled response

The Journal of chemical physics, 2015-04, Vol.142 (16), p.164102-164102

Hesselmann, Andreas

2015

Volltextzugriff (PDF)

Comment on “Physisorption of Water on Graphene: Subchemical Accuracy from Many-Body Electronic Structure Methods”

Journal of physical chemistry. C, 2019-04, Vol.123 (15), p.10163-10165

2019

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Intramolecular interactions in sterically crowded hydrocarbon molecules

Journal of computational chemistry, 2017-11, Vol.38 (29), p.2500-2508

2017

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Correct description of the bond dissociation limit without breaking spin symmetry by a random-phase-approximation correlation functional

Physical review letters, 2011-03, Vol.106 (9), p.093001-093001, Article 093001

2011

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Random phase approximation correlation energies with exact Kohn-Sham exchange

Molecular physics, 2010-02, Vol.108 (3-4), p.359-372

2010

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Intermolecular dispersion energies from time-dependent density functional theory

Chemical physics letters, 2003-01, Vol.367 (5), p.778-784

2003

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Resolution of identity approach for the Kohn-Sham correlation energy within the exact-exchange random-phase approximation

The Journal of chemical physics, 2012-04, Vol.136 (13), p.134102-134102-15

2012

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First-order intermolecular interaction energies from Kohn–Sham orbitals

Chemical physics letters, 2002-05, Vol.357 (5), p.464-470

2002

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DFT-SAPT Intermolecular Interaction Energies Employing Exact-Exchange Kohn–Sham Response Methods

The Molpro quantum chemistry package

Intermolecular symmetry-adapted perturbation theory study of large organic complexes

The coulombic σ-hole model describes bonding in CX3I⋯Y− complexes completely

Low scaling random-phase approximation electron correlation method including exchange interactions using localised orbitals

Intermolecular interaction energies from fourth order many-body perturbation theory. Impact of individual electron correlation contributions

Local Molecular Orbitals from a Projection onto Localized Centers

Improved supermolecular second order Møller-Plesset intermolecular interaction energies using time-dependent density functional response theory

Geometry optimisations with a nonlocal density-functional theory method based on a double Hirshfeld partitioning

Molecular energies from an incremental fragmentation method

Efficient self-consistent treatment of electron correlation within the random phase approximation

Trifluoromethyl: An Amphiphilic Noncovalent Bonding Partner

Correlation effects and many-body interactions in water clusters

Assessment of a Nonlocal Correction Scheme to Semilocal Density Functional Theory Methods

Molecular Excitation Energies from Time-Dependent Density Functional Theory Employing Random-Phase Approximation Hessians with Exact Exchange

Third-order corrections to random-phase approximation correlation energies

Accurate Intermolecular Interaction Energies from a Combination of MP2 and TDDFT Response Theory

Polarisabilities of long conjugated chain molecules with density functional response methods: The role of coupled and uncoupled response

Comment on “Physisorption of Water on Graphene: Subchemical Accuracy from Many-Body Electronic Structure Methods”

Intramolecular interactions in sterically crowded hydrocarbon molecules

Correct description of the bond dissociation limit without breaking spin symmetry by a random-phase-approximation correlation functional

Random phase approximation correlation energies with exact Kohn-Sham exchange

Intermolecular dispersion energies from time-dependent density functional theory

Resolution of identity approach for the Kohn-Sham correlation energy within the exact-exchange random-phase approximation

First-order intermolecular interaction energies from Kohn–Sham orbitals

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