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mBEEF: an accurate semi-local Bayesian error estimation density functional

The Journal of chemical physics, 2014-04, Vol.140 (14), p.144107-144107

2014

Volltextzugriff (PDF)

Assessing the reliability of calculated catalytic ammonia synthesis rates

Science (American Association for the Advancement of Science), 2014-07, Vol.345 (6193), p.197-200

2014

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On the Importance of Gradient-Corrected Correlation for van der Waals Density Functionals

Topics in catalysis, 2011-11, Vol.54 (16-18), p.1143-1150

2011

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A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals

Surface science, 2015-10, Vol.640 (C)

2015

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QuantumATK: an integrated platform of electronic and atomic-scale modelling tools

Journal of physics. Condensed matter, 2020-01, Vol.32 (1), p.015901-015901

2020

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A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals

Surface science, 2015-10, Vol.640 (C), p.36-44

2015

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Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation

Physical review. B, Condensed matter and materials physics, 2012-06, Vol.85 (23), Article 235149

2012

Volltextzugriff (PDF)

First-principles Green's-function method for surface calculations: A pseudopotential localized basis set approach

Physical review. B, 2017-11, Vol.96 (19), Article 195309

2017

Volltextzugriff (PDF)

Nickel-silver alloy electrocatalysts for hydrogen evolution and oxidation in an alkaline electrolyte

Physical chemistry chemical physics : PCCP, 2014-01, Vol.16 (36), p.19250-19257

2014

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Hierarchical modeling for TCAD simulation of short-channel 2D material-based FETs

Solid-state electronics, 2023-02, Vol.200, p.108533, Article 108533

2023

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RPBE-vdW Description of Benzene Adsorption on Au(111)

Topics in catalysis, 2010-05, Vol.53 (5-6), p.378-383

2010

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mBEEF-vdW: Robust fitting of error estimation density functionals

Physical review. B, 2016-06, Vol.93 (23), Article 235162

2016

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Ab initio LCAO hybrid density-functional method for accurate, large-scale electronic structure simulations of semiconductor materials, interfaces and gate stacks

2021 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD), 2021, p.124-127

2021

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Nickel-silver alloy electrocatalysts for hydrogen evolution and oxidation in an alkaline electrolyteElectronic supplementary information (ESI) available: Detailed information on the synthesis procedure and experimental characterizations, including stability testing, high-resolution XPS spectra, XRD fitting results, and OH adsorption experiments. See DOI: 10.1039/c4cp01385a

2014-08

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Atomistic Modeling Of Nanoscale Ferroelectric Capacitors Using a Density Functional Theory And Non-Equilibrium Green's-Function Method

2019 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD), 2019, p.1-4

2019

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Catalysis. Assessing the reliability of calculated catalytic ammonia synthesis rates

Science (American Association for the Advancement of Science), 2014-07, Vol.345 (6193), p.197-200

2014

Volltextzugriff (PDF)

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mBEEF: an accurate semi-local Bayesian error estimation density functional

Assessing the reliability of calculated catalytic ammonia synthesis rates

On the Importance of Gradient-Corrected Correlation for van der Waals Density Functionals

A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals

QuantumATK: an integrated platform of electronic and atomic-scale modelling tools

A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals

Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation

First-principles Green's-function method for surface calculations: A pseudopotential localized basis set approach

Nickel-silver alloy electrocatalysts for hydrogen evolution and oxidation in an alkaline electrolyte

Hierarchical modeling for TCAD simulation of short-channel 2D material-based FETs

RPBE-vdW Description of Benzene Adsorption on Au(111)

mBEEF-vdW: Robust fitting of error estimation density functionals

Ab initio LCAO hybrid density-functional method for accurate, large-scale electronic structure simulations of semiconductor materials, interfaces and gate stacks

Atomistic Modeling Of Nanoscale Ferroelectric Capacitors Using a Density Functional Theory And Non-Equilibrium Green's-Function Method

Catalysis. Assessing the reliability of calculated catalytic ammonia synthesis rates

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