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"Computational material science tools have revolutionized the evaluation of neutron thermal scattering laws.  All of the new thermal scattering laws including in the new US national ENDF/B-VIII.0 nuclear data library were developed using DFT or MD simulations.  The vast majority were developed by MedeA users using VASP, PHONON, and LAMMPS."
​

-Michael L. Zerkle, Ph.D.

Senior Advisor, Reactor Physics Methods Development, Naval Nuclear Laboratory

Publications

Machine-learned interatomic potentials: Recent developments and prospective applications

2023

Volker Eyert, Jonathan Wormald, William A. Curtin, and Erich Wimmer

10.1557/s43578-023-01239-8

Polyvalent machine-learned potential for cobalt: From bulk to nanoparticles

2024

Marthe Bideault, Jérome Creuze, Ryoji Asahi and Erich Wimmer

10.1103/PhysRevMaterials.8.123803

2016

Arthur France-Lanord, Volker Eyert, Alexander Mavromaras, Roman Tarnovsky, Erich Wimmer, Clive Freeman, and Paul Saxe

10.1109/ASMC.2016.7491138
Thermal Transport in Nanostructured Electronic Materials

2016

rich Wimmer, Mikael Christensen, Volker Eyert, Walter Wolf, David Reith, Xavier Rozanska, Clive Freeman, Paul Saxe

10.4191/kcers.2016.53.3.263
Computational Materials Engineering: Recent Applications of VASP in the MedeA® Software Environment

2016

Aztazi-Pluma D., Castrejon-Gonzalez E., Almendarez-Camarillo A., Alvarado J.F.J., Duran-Moraled Y.

10.1021/acs.jpcc.5b08136
Study of the Molecular Interactions between Functionalized Carbon Nanotubes and Chitosan

2016

Xavier Rozanska, Mikael Christensen, Walter Wolf, Volker Eyert, Alexander Mavromaras, Benoit Leblanc, Clive Freeman, Paul Saxe and Erich Wimmer

10.4191/kcers.2016.53.3.263
L’apport De La Chimie Et De La Physique Théoriques Dans La Transition Vers Les Énergies Renouvelables

2016

T. K. Todorova, X. Rozanska, C. Gervais, A. Legrand, L. N. Ho, P. Berruyer, A. Lessage, L. Emsley, D. Farruseng, J. Canivet, C. Mellot‐Draznieks

doi.org/10.1002/chem.201603255
Molecular Level Characterization of the Structure and Interactions in Peptide‐Functionalized Metal–Organic Frameworks

2016

Z. Stanojevic, M. Karner, M. Aichhorn, F. Mitterbauer, V. Eyert, C. Kernstock, and H. Kosina

10.1109/ESSDERC.2015.7324776
Predictive Physical Simulation of III/V Quantum-Well MISFETs for Logic Applications

2016

I. I. Piyanzina, Yu. V. Lysogorskiy, I. I. Varlamova, A. G. Kiiamov, T. Kopp, V. Eyert, O. V. Nedopekin, D. A. Tayurskii

10.1007/s10909-016-1483-2
Analysis of Electronic and Structural Properties of Surfaces and Interfaces Based on LaAlO3 and SrTiO3

MedeA software citations

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