Publications 7/23

"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

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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

Z. Stanojevic, O. Baumgartner, F. Mitterbauer, H. Demel, C. Kernstock, M. Karner, V. Eyert, A. France-Lanord, P. Saxe, C. Freeman, and E. Wimmer

10.1109/IEDM.2015.7409631

Physical Modeling – A New Paradigm in Device Simulation

2015

20 Most Promising Chemical Technology Solution Providers

2015

Mikael Christensen, Walter Wolf, Clive Freeman, Erich Wimmer, RB Adamson, L Hallstadius, PE Cantonwine, EV Mader

10.1016/j.jnucmat.2015.02.013

Diffusion of Point Defects, Nucleation of Dislocation Loops, and Effect of Hydrogen in Hcp-Zr: Ab Initio and Classical Simulations

2015

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

2015

Philippe Ungerer, Julien Collell, Marianna Yiannourakou

10.1021/ef502154k

Molecular Modeling of the Volumetric and Thermodynamic Properties of Kerogen: Influence of Organic Type and Maturity

2015

Characterization of bismuth–cerium-molybdate selective propylene ammoxidation catalysts

10.1016/j.apcata.2015.02.012

Characterization of Bismuth–Cerium-Molybdate Selective Propylene Ammoxidation Catalysts

2014

X Rozanska, P Ungerer, B Leblanc, P Saxe, and E Wimmer

10.2516/ogst/2014041

Automatic and Systematic Atomistic Simulations in the MedeA® Software Environment: Application to EU-REACH

2014

Xavier Rozanska, James J P Stewart, Philippe Ungerer, Benoit Leblanc, Clive Freeman, Paul Saxe, and Erich Wimmer.

http://pubs.acs.org/doi/abs/10.1021/je500201y

High-Throughput Calculations of Molecular Properties in the MedeA® Environment: Accuracy of PM7 in Predicting Vibrational Frequencies, Ideal Gas Entropies, Heat Capacities, and Gibbs Free Energies of Organic Molecules.

2014

David Rigby, Paul W. Saxe, Clive M. Freeman, Benoit Leblanc

10.1007/978-3-319-48096-1_14

Computational Prediction of Mechanical Properties of Glassy Polymer Blends and Thermosets

2014

R Asahi, C M Freeman, P Saxe, and E Wimmer

10.1088/0965-0393/22/7/075009

Thermal Expansion, Diffusion and Melting of Li₂O Using a Compact Forcefield Derived From Ab Initio Molecular Dynamics

MedeA software citations

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Publications