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wACSF—Weighted atom-centered symmetry functions as descriptors in machine learning potentials

The Journal of chemical physics, 2018-06, Vol.148 (24), p.241709-241709

2018

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OrbNet: Deep learning for quantum chemistry using symmetry-adapted atomic-orbital features

The Journal of chemical physics, 2020-09, Vol.153 (12), p.124111-124111

2020

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Density-fitted open-shell symmetry-adapted perturbation theory and application to π-stacking in benzene dimer cation and ionized DNA base pair steps

The Journal of chemical physics, 2016-10, Vol.145 (13), p.134106-134106

2016

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Symmetry-based singlet–triplet excitation in solution nuclear magnetic resonance

The Journal of chemical physics, 2022-10, Vol.157 (13), p.134302-134302

2022

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Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies

The Journal of chemical physics, 2014-03, Vol.140 (9), p.094106-094106

2014

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The unusual symmetry of hexafluoro-o-xylene—A microwave spectroscopy and computational study

The Journal of chemical physics, 2020-02, Vol.152 (6), p.064302-064302

2020

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Time reversal symmetry breaking and odd viscosity in active fluids: Green–Kubo and NEMD results

The Journal of chemical physics, 2020-05, Vol.152 (20), p.201102-201102

2020

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Molecular point groups and symmetry in external magnetic fields

The Journal of chemical physics, 2021-11, Vol.155 (20), p.201101-201101

2021

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Spherical vs non-spherical and symmetry-preserving vs symmetry-breaking densities of open-shell atoms in density functional theory

The Journal of chemical physics, 2021-12, Vol.155 (23), p.234110-234110

2021

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The influence of a solvent environment on direct non-covalent interactions between two molecules: A symmetry-adapted perturbation theory study of polarization tuning of π–π interactions by water

The Journal of chemical physics, 2022-05, Vol.156 (19), p.194306-194306

2022

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Atom-centered symmetry functions for constructing high-dimensional neural network potentials

The Journal of chemical physics, 2011-02, Vol.134 (7), p.074106-074106-13

Behler, Jörg

2011

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Hartree–Fock symmetry breaking around conical intersections

The Journal of chemical physics, 2018-01, Vol.148 (2), p.024109-024109

2018

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A symmetry-orientated divide-and-conquer method for crystal structure prediction

The Journal of chemical physics, 2022-01, Vol.156 (1), p.014105-014105

2022

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On the role of symmetry in XDW-CASPT2

The Journal of chemical physics, 2021-01, Vol.154 (3), p.034102-034102

2021

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Reformulation of the Ornstein–Zernike relation for a homogeneous isotropic fluid of spherical symmetry

The Journal of chemical physics, 2023-02, Vol.158 (8), p.084103-084103

2023

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Formulation and implementation of direct algorithm for the symmetry-adapted cluster and symmetry-adapted cluster-configuration interaction method

The Journal of chemical physics, 2008-03, Vol.128 (9), p.094105-094105

2008

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Long-lived polarization protected by symmetry

The Journal of chemical physics, 2014-10, Vol.141 (13), p.134307-134307

2014

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Symmetry-projected cluster mean-field theory applied to spin systems

The Journal of chemical physics, 2023-08, Vol.159 (8)

2023

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Symmetry breaking of Kramers–Henneberger atoms by ponderomotive force

The Journal of chemical physics, 2020-05, Vol.152 (20), p.204302-204302

2020

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Revealing the nature of electron correlation in transition metal complexes with symmetry breaking and chemical intuition

The Journal of chemical physics, 2021-05, Vol.154 (19), p.194109-194109

2021

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Exact and approximate symmetry projectors for the electronic structure problem on a quantum computer

The Journal of chemical physics, 2019-10, Vol.151 (16), p.164111-164111

2019

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A power series approximation in symmetry projected coupled cluster theory

The Journal of chemical physics, 2022-03, Vol.156 (10), p.104105-104105

2022

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Consistent spin decontamination of broken-symmetry calculations of diradicals

The Journal of chemical physics, 2020-11, Vol.153 (19), p.194107-194107

2020

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Implementation of symmetry-adapted perturbation theory based on density functional theory and using hybrid exchange–correlation kernels for dispersion terms

The Journal of chemical physics, 2022-07, Vol.157 (2), p.024801-024801

2022

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Bound states and symmetry breaking of the ring C20− anion

The Journal of chemical physics, 2020-06, Vol.152 (24), p.244307-244307

2020

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wACSF—Weighted atom-centered symmetry functions as descriptors in machine learning potentials

OrbNet: Deep learning for quantum chemistry using symmetry-adapted atomic-orbital features

Density-fitted open-shell symmetry-adapted perturbation theory and application to π-stacking in benzene dimer cation and ionized DNA base pair steps

Symmetry-based singlet–triplet excitation in solution nuclear magnetic resonance

Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies

The unusual symmetry of hexafluoro-o-xylene—A microwave spectroscopy and computational study

Time reversal symmetry breaking and odd viscosity in active fluids: Green–Kubo and NEMD results

Molecular point groups and symmetry in external magnetic fields

Spherical vs non-spherical and symmetry-preserving vs symmetry-breaking densities of open-shell atoms in density functional theory

The influence of a solvent environment on direct non-covalent interactions between two molecules: A symmetry-adapted perturbation theory study of polarization tuning of π–π interactions by water

Atom-centered symmetry functions for constructing high-dimensional neural network potentials

Hartree–Fock symmetry breaking around conical intersections

A symmetry-orientated divide-and-conquer method for crystal structure prediction

On the role of symmetry in XDW-CASPT2

Reformulation of the Ornstein–Zernike relation for a homogeneous isotropic fluid of spherical symmetry

Formulation and implementation of direct algorithm for the symmetry-adapted cluster and symmetry-adapted cluster-configuration interaction method

Long-lived polarization protected by symmetry

Symmetry-projected cluster mean-field theory applied to spin systems

Symmetry breaking of Kramers–Henneberger atoms by ponderomotive force

Revealing the nature of electron correlation in transition metal complexes with symmetry breaking and chemical intuition

Exact and approximate symmetry projectors for the electronic structure problem on a quantum computer

A power series approximation in symmetry projected coupled cluster theory

Consistent spin decontamination of broken-symmetry calculations of diradicals

Implementation of symmetry-adapted perturbation theory based on density functional theory and using hybrid exchange–correlation kernels for dispersion terms

Bound states and symmetry breaking of the ring C20− anion

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