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Gaussian process regression to accelerate geometry optimizations relying on numerical differentiation

The Journal of chemical physics, 2018-06, Vol.148 (24), p.241704-241704

2018

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Perturbative triples correction for local pair natural orbital based explicitly correlated CCSD(F12) using Laplace transformation techniques

The Journal of chemical physics, 2016-12, Vol.145 (23), p.234107-234107

2016

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Approximate high mode coupling potentials using Gaussian process regression and adaptive density guided sampling

The Journal of chemical physics, 2019-04, Vol.150 (13), p.131102-131102

2019

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A Gaussian process regression adaptive density guided approach for potential energy surface construction

The Journal of chemical physics, 2020-08, Vol.153 (6), p.064105-064105

2020

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Assessment of the DLPNO Binding Energies of Strongly Noncovalent Bonded Atmospheric Molecular Clusters

ACS omega, 2020-04, Vol.5 (13), p.7601-7612

2020

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Accuracy of Explicitly Correlated Local PNO-CCSD(T)

Journal of chemical theory and computation, 2017-06, Vol.13 (6), p.2623-2633

2017

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Implementation of the iterative triples model CC3 for excitation energies using pair natural orbitals and Laplace transformation techniques

The Journal of chemical physics, 2020-07, Vol.153 (3), p.034109-034109

2020

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Adaptive regularized Gaussian process regression for application in the context of hydrogen adsorption on graphene sheets

Journal of computational chemistry, 2023-03, Vol.44 (6), p.732-744

2023

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Machine learning for potential energy surfaces: An extensive database and assessment of methods

The Journal of chemical physics, 2019-06, Vol.150 (24), p.244113-244113

2019

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Assessment of the overlap metric in the context of RI-MP2 and atomic batched tensor decomposed MP2

Chemical physics letters, 2018-06, Vol.701, p.7-14

2018

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Accuracy of Frequencies Obtained with the Aid of Explicitly Correlated Wave Function Based Methods

Journal of chemical theory and computation, 2017-08, Vol.13 (8), p.3602-3613

2017

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Atomic-batched tensor decomposed two-electron repulsion integrals

The Journal of chemical physics, 2017-04, Vol.146 (13), p.134112-134112

2017

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Massive Assessment of the Binding Energies of Atmospheric Molecular Clusters

Journal of chemical theory and computation, 2022-12, Vol.18 (12), p.7373-7383

2022

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Explicitly correlated PNO-MP2 and PNO-CCSD and their application to the S66 set and large molecular systems

Physical chemistry chemical physics : PCCP, 2014-10, Vol.16 (40), p.22167-22178

2014

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Gaussian process regression adaptive density-guided approach: Toward calculations of potential energy surfaces for larger molecules

The Journal of chemical physics, 2023-07, Vol.159 (2)

2023

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A computational chemistry study on the evolution of oxygen functional groups during char burnout

Fuel (Guildford), 2024-06, Vol.365, p.131217, Article 131217

2024

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An automatized workflow from molecular dynamic simulation to quantum chemical methods to identify elementary reactions and compute reaction constants

Journal of computational chemistry, 2021-12, Vol.42 (32), p.2264-2282

2021

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The PNO-MP2 gradient and its application to molecular geometry optimisations

Molecular physics, 2017-02, Vol.115 (3), p.343-356

2017

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Combining Accuracy and Efficiency: An Incremental Focal-Point Method Based on Pair Natural Orbitals

Journal of chemical theory and computation, 2017-12, Vol.13 (12), p.6023-6042

2017

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Can Small Polyaromatics Describe Their Larger Counterparts for Local Reactions? A Computational Study on the H‑Abstraction Reaction by an H‑Atom from Polyaromatics

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-11, Vol.124 (46), p.9626-9637

2020

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Auxiliary basis sets for density-fitted correlated wavefunction calculations: weighted core-valence and ECP basis sets for post-d elements

Physical chemistry chemical physics : PCCP, 2012-05, Vol.14 (18), p.6549-6555

2012

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Explicitly correlated PNO-MP2 and PNO-CCSD and their application to the S66 set and large molecular systemsElectronic supplementary information (ESI) available. See DOI: 10.1039/c4cp03502j

2014-09

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A scaling PNO-MP2 method using a hybrid OSV-PNO approach with an iterative direct generation of OSVs

Molecular physics, 2013-09, Vol.111 (16-17), p.2463-2476

2013

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A [Image omitted.] scaling PNO-MP2 method using a hybrid OSV-PNO approach with an iterative direct generation of OSVs super()

Molecular physics, 2013-09, Vol.111 (16-17), p.2463-2476

2013

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Gaussian process regression to accelerate geometry optimizations relying on numerical differentiation

Perturbative triples correction for local pair natural orbital based explicitly correlated CCSD(F12) using Laplace transformation techniques

TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

Approximate high mode coupling potentials using Gaussian process regression and adaptive density guided sampling

A Gaussian process regression adaptive density guided approach for potential energy surface construction

Assessment of the DLPNO Binding Energies of Strongly Noncovalent Bonded Atmospheric Molecular Clusters

Accuracy of Explicitly Correlated Local PNO-CCSD(T)

Implementation of the iterative triples model CC3 for excitation energies using pair natural orbitals and Laplace transformation techniques

Adaptive regularized Gaussian process regression for application in the context of hydrogen adsorption on graphene sheets

Machine learning for potential energy surfaces: An extensive database and assessment of methods

Assessment of the overlap metric in the context of RI-MP2 and atomic batched tensor decomposed MP2

Accuracy of Frequencies Obtained with the Aid of Explicitly Correlated Wave Function Based Methods

Atomic-batched tensor decomposed two-electron repulsion integrals

Massive Assessment of the Binding Energies of Atmospheric Molecular Clusters

Explicitly correlated PNO-MP2 and PNO-CCSD and their application to the S66 set and large molecular systems

Gaussian process regression adaptive density-guided approach: Toward calculations of potential energy surfaces for larger molecules

A computational chemistry study on the evolution of oxygen functional groups during char burnout

An automatized workflow from molecular dynamic simulation to quantum chemical methods to identify elementary reactions and compute reaction constants

The PNO-MP2 gradient and its application to molecular geometry optimisations

Combining Accuracy and Efficiency: An Incremental Focal-Point Method Based on Pair Natural Orbitals

Can Small Polyaromatics Describe Their Larger Counterparts for Local Reactions? A Computational Study on the H‑Abstraction Reaction by an H‑Atom from Polyaromatics

Auxiliary basis sets for density-fitted correlated wavefunction calculations: weighted core-valence and ECP basis sets for post-d elements

Explicitly correlated PNO-MP2 and PNO-CCSD and their application to the S66 set and large molecular systemsElectronic supplementary information (ESI) available. See DOI: 10.1039/c4cp03502j

A scaling PNO-MP2 method using a hybrid OSV-PNO approach with an iterative direct generation of OSVs

A [Image omitted.] scaling PNO-MP2 method using a hybrid OSV-PNO approach with an iterative direct generation of OSVs super()

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