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Parallelization of deMon2k: an overview

Theoretical chemistry accounts, 2021-07, Vol.140 (7), Article 87

Geudtner, Gerald

2021

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One-Pot Graphene Supported Pt3Cu Nanoparticles—From Theory towards an Effective Molecular Oxygen Reduction Reaction Catalyst

Molecules (Basel, Switzerland), 2023-06, Vol.28 (13), p.5072

2023

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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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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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deMon2k

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

2012

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One-Pot Graphene Supported Pt[sub.3]Cu Nanoparticles—From Theory towards an Effective Molecular Oxygen Reduction Reaction Catalyst

Molecules (Basel, Switzerland), 2023-06, Vol.28 (13)

2023

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Boron-doped diamond: Investigation of the stability of surface-doping versus bulk-doping using cyclic cluster model calculations

Journal of computational chemistry, 2008-10, Vol.29 (13), p.2295-2301

2008

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Molecular graphs of Mo2nCn (n = 1–10) clusters

Theoretical chemistry accounts, 2016-10, Vol.135 (11)

2016

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Molecular graphs of $$\hbox {Mo}_{2n}\hbox {C}_n$$ Mo 2 n C n (n = 1–10) clusters

Theoretical chemistry accounts, 2016-11, Vol.135 (11), Article 247

2016

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Molecular graphs of Mo 2 n C n (n = 1–10) clusters

Theoretical chemistry accounts, 2016-01, Vol.135 (11), p.1-9

2016

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A molecular mechanics implementation of the cyclic cluster model

Zeitschrift für Naturforschung. B, A journal of chemical sciences, 2024-04, Vol.79 (4), p.201-213

2024

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One-Pot Graphene Supported Pt 3 Cu Nanoparticles-From Theory towards an Effective Molecular Oxygen Reduction Reaction Catalyst

Molecules (Basel, Switzerland), 2023-06, Vol.28 (13)

2023

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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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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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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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First Principle Investigation of (Bi 2 O 3 ) n Clusters With n  = 6 − 9

Zeitschrift für physikalische Chemie (Neue Folge), 2016-05, Vol.230 (5-7), p.991-1003

2016

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Static and dynamic polarizability of C 540 fullerene

International journal of quantum chemistry, 2012-10, Vol.112 (19), p.3252-3255

2012

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Magnetizability tensors from auxiliary density functional theory

The Journal of chemical physics, 2012-09, Vol.137 (9), p.094113-094113

2012

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First-Principle Calculations of Large Fullerenes

Journal of chemical theory and computation, 2009-01, Vol.5 (1), p.29-32

2009

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NMR shielding tensors from auxiliary density functional theory

The Journal of chemical physics, 2011-03, Vol.134 (12), p.124108-124108-11

2011

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Molecular graphs of Lin, Nan and Cun (n=6–9) clusters from the density and the molecular electrostatic potential

Computational and theoretical chemistry, 2015-02, Vol.1053, p.337-342

2015

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Transition-State Searches in Metal Clusters by First-Principle Methods

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-03, Vol.119 (9), p.1494-1501

2015

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MSINDO parameterization for third-row transition metals

Journal of computational chemistry, 2001-06, Vol.22 (8), p.861-887

2001

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Molecular graphs of Li n , Na n and Cu n (n= 6–9) clusters from the density and the molecular electrostatic potential

Computational and theoretical chemistry, 2015-02, Vol.1053, p.337-342

2015

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How Important are Temperature Effects for Cluster Polarizabilities?

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-11, Vol.112 (47), p.11969-11971

2008

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Parallelization of deMon2k: an overview

One-Pot Graphene Supported Pt3Cu Nanoparticles—From Theory towards an Effective Molecular Oxygen Reduction Reaction Catalyst

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

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

deMon2k

One-Pot Graphene Supported Pt[sub.3]Cu Nanoparticles—From Theory towards an Effective Molecular Oxygen Reduction Reaction Catalyst

Boron-doped diamond: Investigation of the stability of surface-doping versus bulk-doping using cyclic cluster model calculations

Molecular graphs of Mo2nCn (n = 1–10) clusters

Molecular graphs of $$\hbox {Mo}_{2n}\hbox {C}_n$$ Mo 2 n C n (n = 1–10) clusters

Molecular graphs of Mo 2 n C n (n = 1–10) clusters

A molecular mechanics implementation of the cyclic cluster model

One-Pot Graphene Supported Pt 3 Cu Nanoparticles-From Theory towards an Effective Molecular Oxygen Reduction Reaction Catalyst

Range-Separated Hybrid Functionals with Variational Fitted Exact Exchange

Variational Density Fitting with a Krylov Subspace Method

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

First Principle Investigation of (Bi 2 O 3 ) n Clusters With n  = 6 − 9

Static and dynamic polarizability of C 540 fullerene

Magnetizability tensors from auxiliary density functional theory

First-Principle Calculations of Large Fullerenes

NMR shielding tensors from auxiliary density functional theory

Molecular graphs of Lin, Nan and Cun (n=6–9) clusters from the density and the molecular electrostatic potential

Transition-State Searches in Metal Clusters by First-Principle Methods

MSINDO parameterization for third-row transition metals

Molecular graphs of Li n , Na n and Cu n (n= 6–9) clusters from the density and the molecular electrostatic potential

How Important are Temperature Effects for Cluster Polarizabilities?

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