Publications 9/23

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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

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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

2013

Marianna Yiannourakou, Philippe Ungerer, Benoît Leblanc, N Ferrando and JM Teuler

10.1080/08927022.2013.830182

Overview of MedeA® GIBBS Capabilities for Thermodynamic Property Calculation and VLE Behaviour Description of Pure Compounds and Mixtures: Application to Polar Compounds Generated From Ligno-Cellulosic Biomass

2013

Mikael Christensen, Volker Eyert, Clive M Freeman, Erich Wimmer, A Jain, J Blatchford, D Riley, and J Shaw

10.1063/1.4816094

Formation of Nickel-Platinum Silicides on a Silicon Substrate: Structure, Phase Stability, and Diffusion From Ab Initio Computations

2013

Xavier Rozanska, Philippe Ungerer, Benoît Leblanc, and Marianna Yiannourakou

10.2516/ogst/2012042

Isotherms of Fluids in Native and Defective Zeolite and Alumino-Phosphate Crystals: Monte-Carlo Simulations With ‘On-the-Fly’ Ab initioElectrostatic Potential

2012

A Gannouni, Xavier Rozanska, B Albela, M Saïd Zina, F Delbecq, L Bonneviot, and A Ghorbel

10.1016/j.jcat.2012.02.014

Theoretical and Experimental Investigations on Site Occupancy for Palladium Oxidation States in Mesoporous Al-MCM-41 Materials

2012

J Wróbel, L G Hector Jr., Walter Wolf, S L Shang, Z-K Liu, and K J Kurzydłowski

10.1016/j.jallcom.2011.09.085

Thermodynamic and Mechanical Properties of Lanthanum–Magnesium Phases From Density Functional Theory

2012

Shi, S, P Lu, Z Liu, Y Qi, LG Hector Jr., H Li, and SJ Harris

10.1021/ja305366r

Direct Calculation of Li-Ion Transport in the Solid Electrolyte Interphase

2012

Kerscher, T. C., Schöllhammer, G., Herzig, P., Walter Wolf, Podloucky, R., & Müller, S. (n.d.). First-principles study of hydrogen ordering in lanthanum hydride and its effect on the metal-insulator transition. Prb.Aps.org.

10.1103/PhysRevB.86.014107

First-Principles Study of Hydrogen Ordering in Lanthanum Hydride and Its Effect on the Metal-Insulator Transition

2012

R Kerber, A Kermagoret, E Callens, P Florian, D Massiot, A Lesage, C Copéret, F Delbecq, Xavier Rozanska, and P Sautet

10.1021/ja3008566

Nature and Structure of Aluminum Surface Sites Grafted on Silica From a Combination of High-Field Aluminum-27 Solid-State NMR Spectroscopy and First-Principles Calculations

2012

T Tranh, Xavier Rozanska, F Delbecq, and P Sautet

10.1039/c2cp23370c

The Initial Step of Silicate Versus Aluminosilicate Formation in Zeolite Synthesis: A Reaction Mechanism in Water With a Tetrapropylammonium Template

2012

V Eyert, A Mavromaras, D Rigby, W Wolf, M Christensen, M Halls, C Freeman, P Saxe, and E Wimmer

10.1007/978-1-4614-1728-6_1

Atomistic Simulations of Microelectronic Materials: Prediction of Mechanical, Thermal, and Electrical Properties

MedeA software citations

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