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Defining the contributions of permanent electrostatics, Pauli repulsion, and dispersion in density functional theory calculations of intermolecular interaction energies

The Journal of chemical physics, 2016-03, Vol.144 (11), p.114107-114107

2016

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Energy decomposition analysis in an adiabatic picture

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (8), p.5944-5958

2017

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Fast, accurate evaluation of exact exchange: The occ-RI-K algorithm

The Journal of chemical physics, 2015-07, Vol.143 (2), p.024113-024113

2015

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A systematic study on Pt based, subnanometer-sized alloy cluster catalysts for alkane dehydrogenation: effects of intermetallic interaction

Physical chemistry chemical physics : PCCP, 2016-04, Vol.18 (16), p.10906-10917

2016

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Probing non-covalent interactions with a second generation energy decomposition analysis using absolutely localized molecular orbitals

Physical chemistry chemical physics : PCCP, 2016-08, Vol.18 (33), p.2367-2379

2016

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Examination of the hydrogen-bonding networks in small water clusters (n = 2―5, 13, 17) using absolutely localized molecular orbital energy decomposition analysis

Physical chemistry chemical physics : PCCP, 2012-11, Vol.14 (44), p.15328-15339

2012

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Polarization contributions to intermolecular interactions revisited with fragment electric-field response functions

The Journal of chemical physics, 2015-09, Vol.143 (11), p.114111-114111

2015

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Alternative definitions of the frozen energy in energy decomposition analysis of density functional theory calculations

The Journal of chemical physics, 2016-02, Vol.144 (8), p.084118-084118

2016

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On the Computational Characterization of Charge-Transfer Effects in Noncovalently Bound Molecular Complexes

Journal of chemical theory and computation, 2018-05, Vol.14 (5), p.2401-2417

2018

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From Intermolecular Interaction Energies and Observable Shifts to Component Contributions and Back Again: A Tale of Variational Energy Decomposition Analysis

Annual review of physical chemistry, 2021-04, Vol.72 (1), p.641-666

2021

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A non-perturbative pairwise-additive analysis of charge transfer contributions to intermolecular interaction energies

Physical chemistry chemical physics : PCCP, 2021-01, Vol.23 (2), p.928-943

2021

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Variational Energy Decomposition Analysis of Chemical Bonding. 1. Spin-Pure Analysis of Single Bonds

Journal of chemical theory and computation, 2016-10, Vol.12 (10), p.4812-4820

2016

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Probing radical-molecule interactions with a second generation energy decomposition analysis of DFT calculations using absolutely localized molecular orbitals

Physical chemistry chemical physics : PCCP, 2020-06, Vol.22 (23), p.12867-12885

2020

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Unrestricted absolutely localized molecular orbitals for energy decomposition analysis: theory and applications to intermolecular interactions involving radicals

The Journal of chemical physics, 2013-04, Vol.138 (13), p.134119-134119

2013

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Spin-flip non-orthogonal configuration interaction: a variational and almost black-box method for describing strongly correlated molecules

Physical chemistry chemical physics : PCCP, 2014-11, Vol.16 (41), p.22694-22705

2014

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Dissociative Photoionization of Glycerol and its Dimer Occurs Predominantly via a Ternary Hydrogen-Bridged Ion–Molecule Complex

Journal of the American Chemical Society, 2013-09, Vol.135 (38), p.14229-14239

2013

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Approaching the basis set limit for DFT calculations using an environment-adapted minimal basis with perturbation theory: Formulation, proof of concept, and a pilot implementation

The Journal of chemical physics, 2016-07, Vol.145 (4), p.044109-044109

2016

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A non-perturbative pairwise-additive analysis of charge transfer contributions to intermolecular interaction energies

Physical chemistry chemical physics : PCCP, 2020-12, Vol.23 (2)

2020

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Energy decomposition analysis in an adiabatic pictureElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp08039a

2017-02

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Fast, accurate evaluation of exact exchange: The occ-RI-K algorithm

The Journal of chemical physics, 2015-07, Vol.143 (2)

2015

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A systematic study on Pt based, subnanometer-sized alloy cluster catalysts for alkane dehydrogenation: effects of intermetallic interactionElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp00360e

2016-04

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Spin-flip non-orthogonal configuration interaction: a variational and almost black-box method for describing strongly correlated moleculesElectronic supplementary information (ESI) available: Cartesian coordinates of all complexes reported are provided. See DOI: 10.1039/c4cp02818j

2014-10

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Why Can’t Rodents Vomit? A Comparative Behavioral, Anatomical, and Physiological Study

PloS one, 2013-04, Vol.8 (4), p.e60537-e60537

2013

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The Edinger-Westphal nucleus: A historical, structural, and functional perspective on a dichotomous terminology

Journal of Comparative Neurology, 2011-06, Vol.519 (8), p.1413-1434

2011

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Random Walks on Simplicial Complexes and the Normalized Hodge 1-Laplacian

SIAM review, 2020, Vol.62 (2), p.353-391

2020

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Defining the contributions of permanent electrostatics, Pauli repulsion, and dispersion in density functional theory calculations of intermolecular interaction energies

Energy decomposition analysis in an adiabatic picture

Fast, accurate evaluation of exact exchange: The occ-RI-K algorithm

A systematic study on Pt based, subnanometer-sized alloy cluster catalysts for alkane dehydrogenation: effects of intermetallic interaction

Probing non-covalent interactions with a second generation energy decomposition analysis using absolutely localized molecular orbitals

Examination of the hydrogen-bonding networks in small water clusters (n = 2―5, 13, 17) using absolutely localized molecular orbital energy decomposition analysis

Polarization contributions to intermolecular interactions revisited with fragment electric-field response functions

Alternative definitions of the frozen energy in energy decomposition analysis of density functional theory calculations

On the Computational Characterization of Charge-Transfer Effects in Noncovalently Bound Molecular Complexes

From Intermolecular Interaction Energies and Observable Shifts to Component Contributions and Back Again: A Tale of Variational Energy Decomposition Analysis

A non-perturbative pairwise-additive analysis of charge transfer contributions to intermolecular interaction energies

Variational Energy Decomposition Analysis of Chemical Bonding. 1. Spin-Pure Analysis of Single Bonds

Probing radical-molecule interactions with a second generation energy decomposition analysis of DFT calculations using absolutely localized molecular orbitals

Unrestricted absolutely localized molecular orbitals for energy decomposition analysis: theory and applications to intermolecular interactions involving radicals

Spin-flip non-orthogonal configuration interaction: a variational and almost black-box method for describing strongly correlated molecules

Dissociative Photoionization of Glycerol and its Dimer Occurs Predominantly via a Ternary Hydrogen-Bridged Ion–Molecule Complex

Approaching the basis set limit for DFT calculations using an environment-adapted minimal basis with perturbation theory: Formulation, proof of concept, and a pilot implementation

A non-perturbative pairwise-additive analysis of charge transfer contributions to intermolecular interaction energies

Energy decomposition analysis in an adiabatic pictureElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp08039a

Fast, accurate evaluation of exact exchange: The occ-RI-K algorithm

A systematic study on Pt based, subnanometer-sized alloy cluster catalysts for alkane dehydrogenation: effects of intermetallic interactionElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp00360e

Spin-flip non-orthogonal configuration interaction: a variational and almost black-box method for describing strongly correlated moleculesElectronic supplementary information (ESI) available: Cartesian coordinates of all complexes reported are provided. See DOI: 10.1039/c4cp02818j

Why Can’t Rodents Vomit? A Comparative Behavioral, Anatomical, and Physiological Study

The Edinger-Westphal nucleus: A historical, structural, and functional perspective on a dichotomous terminology

Random Walks on Simplicial Complexes and the Normalized Hodge 1-Laplacian

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