Jess Wellendorff

Physics and Astronomy · Physical Sciences

11h-index5.0kcitations18works1.02yr avg
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Research Topics

Advanced Chemical Physics Studies(6), Molecular Junctions and Nanostructures(5), Machine Learning in Materials Science(5), Semiconductor materials and devices(4), Graphene research and applications(3)

Publications17 total

On simulating thin-film processes at the atomic scale using machine-learned force fields
Journal of Vacuum Science & Technology A Vacuum Surfaces and Films·2025· 1 citedOpen Access
Hierarchical modeling for TCAD simulation of short-channel 2D material-based FETs
Solid-State Electronics·2022· 11 cited
Ab initio LCAO hybrid density-functional method for accurate, large-scale electronic structure simulations of semiconductor materials, interfaces and gate stacks
2021· 1 cited
Atomistic Modeling Of Nanoscale Ferroelectric Capacitors Using a Density Functional Theory And Non-Equilibrium Green’s-Function Method
2019· 1 cited
QuantumATK: an integrated platform of electronic and atomic-scale modelling tools
Journal of Physics Condensed Matter·2019· 1.8k citedOpen Access
First-principles study of electron transport through phase-engineered Au - Mo Te<inf>2</inf>contacts
2018
First-principles study of electron transport through phase-engineered Au - Mo Te 2 contacts
IEEE Conference Proceedings·2018
First-principles Green's-function method for surface calculations: A pseudopotential localized basis set approach
Physical review. B./Physical review. B·2017· 310 citedOpen Access
mBEEF-vdW: Robust fitting of error estimation density functionals
Physical review. B./Physical review. B·2016· 47 citedOpen Access
A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals
Surface Science·2015· 561 citedOpen Access
Nickel–silver alloy electrocatalysts for hydrogen evolution and oxidation in an alkaline electrolyte
Physical Chemistry Chemical Physics·2014· 119 cited
Assessing the reliability of calculated catalytic ammonia synthesis rates
Science·2014· 385 cited
mBEEF: An accurate semi-local Bayesian error estimation density functional
The Journal of Chemical Physics·2014· 147 citedOpen Access
Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation
Physical Review B·2012· 1.5k cited
Versatile Density Functionals for Computational Surface Science
2012
On the Importance of Gradient-Corrected Correlation for van der Waals Density Functionals
Topics in Catalysis·2011· 25 cited
RPBE-vdW Description of Benzene Adsorption on Au(111)
Topics in Catalysis·2010· 59 cited

Frequent Co-authors

Søren Smidstrup(8), Thomas Bligaard(8), Petr A. Khomyakov(6), Daniele Stradi(5), Ulrik Grønbjerg Vej-Hansen(5), Kurt Stokbro(5), Karsten W. Jacobsen(4), Mattias Palsgaard(3), Anders Blom(3), Keld T. Lundgaard(3), Jens K. Nørskov(3), Tue Gunst(2), Brecht Verstichel(2), Maeng-Eun Lee(2), Gabriele Penazzi(2), Fabiano Corsetti(2), Umberto Martinez(2), Felix Studt(2), Troels Markussen(1), Pieter Vancraeyveld(1)