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Molecular Models for the Hydrogen Age: Hydrogen, Nitrogen, Oxygen, Argon, and Water

Journal of chemical and engineering data, 2018-02, Vol.63 (2), p.305-320

2018

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Efficient implementation of time-dependent auxiliary density functional theory

The Journal of chemical physics, 2023-01, Vol.158 (2), p.024108-024108

2023

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Equation of State for the Lennard-Jones Fluid

Journal of physical and chemical reference data, 2016-06, Vol.45 (2), p.1

2016

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QMLMaterialA Quantum Machine Learning Software for Material Design and Discovery

Journal of chemical theory and computation, 2023-09, Vol.19 (17), p.5999-6010

2023

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Density functional theory optimized basis sets for gradient corrected functionals: 3d transition metal systems

The Journal of chemical physics, 2007-01, Vol.126 (4), p.044108-044108

2007

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Self-Consistent Auxiliary Density Perturbation Theory

Journal of chemical theory and computation, 2021-11, Vol.17 (11), p.6934-6946

2021

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Robust and efficient variational fitting of Fock exchange

The Journal of chemical physics, 2014-09, Vol.141 (12), p.124114-124114

2014

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Range-Separated Hybrid Functionals with Variational Fitted Exact Exchange

Journal of chemical theory and computation, 2018-11, Vol.14 (11), p.5608-5616

2018

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Pd8 Cluster: Too Small to Melt? A BOMD Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-01, Vol.128 (3), p.572-580

2024

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Variational Density Fitting with a Krylov Subspace Method

Journal of chemical theory and computation, 2020-05, Vol.16 (5), p.2965-2974

2020

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Automatic structural elucidation of vacancies in materials by active learning

Physical chemistry chemical physics : PCCP, 2022-10, Vol.24 (41), p.25227-25239

2022

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GAMaterial—A genetic‐algorithm software for material design and discovery

Journal of computational chemistry, 2023-03, Vol.44 (7), p.814-823

2023

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Evolution of the Spin Magnetic Moments and Atomic Valence of Vanadium in VCux+, VAgx+, and VAux+ Clusters (x = 3-14)

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-04, Vol.121 (15), p.2990-2999

2017

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Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review

Molecules (Basel, Switzerland), 2019-04, Vol.24 (9), p.1653

2019

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A Chemical View on X‐ray Photoelectron Spectroscopy: the ESCA Molecule and Surface‐to‐Bulk XPS Shifts

Chemphyschem, 2018-01, Vol.19 (2), p.169-174

2018

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How important is the amount of exact exchange for spin-state energy ordering in DFT? Case study of molybdenum carbide cluster, Mo4C2

The Journal of chemical physics, 2023-11, Vol.159 (18)

2023

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First-principle polarizabilities of nanosystems from auxiliary density perturbation theory with MINRES

Theoretical chemistry accounts, 2022-02, Vol.141 (2), Article 7

2022

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Taking the multiplicity inside the loop: active learning for structural and spin multiplicity elucidation of atomic clusters

Theoretical chemistry accounts, 2021-08, Vol.140 (8), Article 116

2021

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Implementation of the parallel-tempering molecular dynamics method in deMon2k and application to the water hexamer

Theoretical chemistry accounts, 2021-07, Vol.140 (7), Article 95

2021

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Active-learning for global optimization of Ni-Ceria nanoparticles: The case of Ce4-xNixO8- x (x = 1, 2, 3)

Journal of computational chemistry, 2024-03

2024

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Variational fitting of the Fock exchange potential with modified Cholesky decomposition

The Journal of chemical physics, 2020-10, Vol.153 (13), p.134112-134112

2020

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Growth Pattern of (Bi2O3) n Clusters with n = 1–5: A First Principle Investigation

Journal of physical chemistry. C, 2013-06, Vol.117 (25), p.13210-13216

2013

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deMon2k

Wiley interdisciplinary reviews. Computational molecular science, 2012-07, Vol.2 (4), p.548-555

2012

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Pd 8 Cluster: Too Small to Melt? A BOMD Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-01, Vol.128 (3), p.572-580

2024

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Symmetry-adapted density fitting in auxiliary density functional theory

Theoretical chemistry accounts, 2021-03, Vol.140 (3), Article 32

2021

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Molecular Models for the Hydrogen Age: Hydrogen, Nitrogen, Oxygen, Argon, and Water

Efficient implementation of time-dependent auxiliary density functional theory

Equation of State for the Lennard-Jones Fluid

QMLMaterialA Quantum Machine Learning Software for Material Design and Discovery

Density functional theory optimized basis sets for gradient corrected functionals: 3d transition metal systems

Self-Consistent Auxiliary Density Perturbation Theory

Robust and efficient variational fitting of Fock exchange

Range-Separated Hybrid Functionals with Variational Fitted Exact Exchange

Pd8 Cluster: Too Small to Melt? A BOMD Study

Variational Density Fitting with a Krylov Subspace Method

Automatic structural elucidation of vacancies in materials by active learning

GAMaterial—A genetic‐algorithm software for material design and discovery

Evolution of the Spin Magnetic Moments and Atomic Valence of Vanadium in VCux+, VAgx+, and VAux+ Clusters (x = 3-14)

Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review

A Chemical View on X‐ray Photoelectron Spectroscopy: the ESCA Molecule and Surface‐to‐Bulk XPS Shifts

How important is the amount of exact exchange for spin-state energy ordering in DFT? Case study of molybdenum carbide cluster, Mo4C2

First-principle polarizabilities of nanosystems from auxiliary density perturbation theory with MINRES

Taking the multiplicity inside the loop: active learning for structural and spin multiplicity elucidation of atomic clusters

Implementation of the parallel-tempering molecular dynamics method in deMon2k and application to the water hexamer

Active-learning for global optimization of Ni-Ceria nanoparticles: The case of Ce4-xNixO8- x (x = 1, 2, 3)

Variational fitting of the Fock exchange potential with modified Cholesky decomposition

Growth Pattern of (Bi2O3) n Clusters with n = 1–5: A First Principle Investigation

deMon2k

Pd 8 Cluster: Too Small to Melt? A BOMD Study

Symmetry-adapted density fitting in auxiliary density functional theory

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