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Nine questions on energy decomposition analysis

Journal of computational chemistry, 2019-10, Vol.40 (26), p.2248-2283

2019

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A quantitative study of the clustering of polycyclic aromatic hydrocarbons at high temperatures

Physical chemistry chemical physics : PCCP, 2012-03, Vol.14 (12), p.481-494

2012

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Distributed Multipoles from a Robust Basis-Space Implementation of the Iterated Stockholder Atoms Procedure

Journal of chemical theory and computation, 2014-12, Vol.10 (12), p.5405-5418

2014

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ISA-Pol: distributed polarizabilities and dispersion models from a basis-space implementation of the iterated stockholder atoms procedure

Theoretical chemistry accounts, 2018-11, Vol.137 (11), p.1-20, Article 153

2018

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Intermolecular forces from asymptotically corrected density functional description of monomers

Chemical physics letters, 2002-05, Vol.357 (3), p.301-306

2002

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Charge Transfer from Regularized Symmetry-Adapted Perturbation Theory

Journal of chemical theory and computation, 2013-12, Vol.9 (12), p.5313-5326

Misquitta, Alston J

2013

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Accurate Induction Energies for Small Organic Molecules: 1. Theory

Journal of chemical theory and computation, 2008-01, Vol.4 (1), p.7-18

2008

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Distributed polarizabilities obtained using a constrained density-fitting algorithm

The Journal of chemical physics, 2006-01, Vol.124 (2), p.024111-024111-14

2006

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Accurate Induction Energies for Small Organic Molecules. 2. Development and Testing of Distributed Polarizability Models against SAPT(DFT) Energies

Journal of chemical theory and computation, 2008-01, Vol.4 (1), p.19-32

2008

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Developing a Differentiable Long-Range Force Field for Proteins with E(3) Neural Network-Predicted Asymptotic Parameters

Journal of chemical theory and computation, 2024-07, Vol.20 (13), p.5598-5608

2024

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Assessment of SAPT and Supermolecular EDA Approaches for the Development of Separable and Polarizable Force Fields

Journal of chemical theory and computation, 2021-05, Vol.17 (5), p.2759-2774

2021

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Performance of point charge embedding schemes for excited states in molecular organic crystals

The Journal of chemical physics, 2023-12, Vol.159 (24)

2023

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Ab Initio Atom–Atom Potentials Using CamCASP: Theory and Application to Many-Body Models for the Pyridine Dimer

Journal of chemical theory and computation, 2016-09, Vol.12 (9), p.4184-4208

2016

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Charge Distributions of Nitro Groups Within Organic Explosive Crystals: Effects on Sensitivity and Modeling

ACS omega, 2019-05, Vol.4 (5), p.8614-8625

2019

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Beyond Born–Mayer: Improved Models for Short-Range Repulsion in ab Initio Force Fields

Journal of chemical theory and computation, 2016-08, Vol.12 (8), p.3851-3870

2016

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A non-empirical intermolecular force-field for trinitrobenzene and its application in crystal structure prediction

The Journal of chemical physics, 2021-03, Vol.154 (9), p.094123-094123

2021

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Competition between ultralong organic phosphorescence and thermally activated delayed fluorescence in dichloro derivatives of 9-benzoylcarbazole

Physical chemistry chemical physics : PCCP, 2022-12, Vol.24 (48), p.29437-2945

2022

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Intermolecular potentials based on symmetry-adapted perturbation theory with dispersion energies from time-dependent density-functional calculations

The Journal of chemical physics, 2005-12, Vol.123 (21), p.214103-214103-14

2005

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Ion-Induced Soot Nucleation Using a New Potential for Curved Aromatics

Combustion science and technology, 2019-06, Vol.191 (5-6), p.747-765

2019

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Characterization of the fullerene derivative [60]PCBM, by high-field carbon, and two-dimensional NMR spectroscopy, coupled with DFT simulations

Carbon (New York), 2021-03, Vol.173, p.891-900

2021

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Structures of CdSe and CdS Nanoclusters from Ab Initio Random Structure Searching

Journal of physical chemistry. C, 2019-12, Vol.123 (48), p.29370-29378

2019

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High-pressure neutron diffraction study of magnetite, Fe3O4, nanoparticles

Applied physics letters, 2022-06, Vol.120 (23)

2022

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New Angles on Standard Force Fields: Toward a General Approach for Treating Atomic-Level Anisotropy

Journal of chemical theory and computation, 2018-02, Vol.14 (2), p.739-758

2018

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From dimers to the solid-state: Distributed intermolecular force-fields for pyridine

The Journal of chemical physics, 2017-10, Vol.147 (16), p.161722-161722

2017

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Dispersion energy from density-functional theory description of monomers

Physical review letters, 2003-07, Vol.91 (3), p.033201-033201, Article 033201

2003

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Nine questions on energy decomposition analysis

A quantitative study of the clustering of polycyclic aromatic hydrocarbons at high temperatures

Distributed Multipoles from a Robust Basis-Space Implementation of the Iterated Stockholder Atoms Procedure

ISA-Pol: distributed polarizabilities and dispersion models from a basis-space implementation of the iterated stockholder atoms procedure

Intermolecular forces from asymptotically corrected density functional description of monomers

Charge Transfer from Regularized Symmetry-Adapted Perturbation Theory

Accurate Induction Energies for Small Organic Molecules: 1. Theory

Distributed polarizabilities obtained using a constrained density-fitting algorithm

Accurate Induction Energies for Small Organic Molecules. 2. Development and Testing of Distributed Polarizability Models against SAPT(DFT) Energies

Developing a Differentiable Long-Range Force Field for Proteins with E(3) Neural Network-Predicted Asymptotic Parameters

Assessment of SAPT and Supermolecular EDA Approaches for the Development of Separable and Polarizable Force Fields

Performance of point charge embedding schemes for excited states in molecular organic crystals

Ab Initio Atom–Atom Potentials Using CamCASP: Theory and Application to Many-Body Models for the Pyridine Dimer

Charge Distributions of Nitro Groups Within Organic Explosive Crystals: Effects on Sensitivity and Modeling

Beyond Born–Mayer: Improved Models for Short-Range Repulsion in ab Initio Force Fields

A non-empirical intermolecular force-field for trinitrobenzene and its application in crystal structure prediction

Competition between ultralong organic phosphorescence and thermally activated delayed fluorescence in dichloro derivatives of 9-benzoylcarbazole

Intermolecular potentials based on symmetry-adapted perturbation theory with dispersion energies from time-dependent density-functional calculations

Ion-Induced Soot Nucleation Using a New Potential for Curved Aromatics

Characterization of the fullerene derivative [60]PCBM, by high-field carbon, and two-dimensional NMR spectroscopy, coupled with DFT simulations

Structures of CdSe and CdS Nanoclusters from Ab Initio Random Structure Searching

High-pressure neutron diffraction study of magnetite, Fe3O4, nanoparticles

New Angles on Standard Force Fields: Toward a General Approach for Treating Atomic-Level Anisotropy

From dimers to the solid-state: Distributed intermolecular force-fields for pyridine

Dispersion energy from density-functional theory description of monomers

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