Publications 10/23

"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

2012

Amra Peles

doi:10.1007/s10853-012-6423-1

GGA+U Method From First Principles: Application to Reduction–Oxidation Properties in Ceria-Based Oxides

2011

E El Ahmara, B Creton, A Valtz, C Coquelet, V Lachet, D Richon, P Ungerer

10.1016/j.fluid.2011.02.008

Thermodynamic Study of Binary Systems Containing Sulphur Dioxide: Measurements and Molecular Modelling

2011

S M Opalka, O M Løvvik, S C Emerson, Y She, T H Vanderspurt

10.1016/j.memsci.2011.03.018

Electronic Origins for Sulfur Interactions With Palladium Alloys for Hydrogen-Selective Membranes

2011

V. Eyert

10.1103/PhysRevLett.107.016401

VO2: A Novel View From Band Theory

2011

H Wang, Volker Eyert, Udo Schwingenschlögl

10.1088/0953-8984/23/11/116003

Electronic Structure and Magnetic Ordering of the Semiconducting Chromium Trihalides CrCl₃, CrBr₃, and CrI₃

2011

S Ganeshan, L G Hector Jr., and Z K Liu

10.1016/j.actamat.2011.01.062

First-Principles Calculations of Impurity Diffusion Coefficients in Dilute Mg Alloys Using the 8-Frequency Model

2011

Shao, M., Peles, A., Shoemaker, K., Gummalla, M., Njoki, P. N., Luo, J., & Zhong, C.-J

10.1021/jz1015789

Enhanced Oxygen Reduction Activity of Platinum Monolayer on Gold Nanoparticles

2011

Xavier Rozanska, P Sautet, F Delbecq, F Lefebvre, S Borshch, H Chermette, J Basset, and E Grinenval

Polyoxometalate Grafting Onto Silica: Stability Diagrams of H₃PMo₁₂O₄₀ on {001}, {101}, and {111} β-Cristobalite Surfaces Analyzed by DFT

2011

De Moor, B. A., Ghysels, A., Reyniers, M.-F., Van Speybroeck, V., Waroquier, M., & Marin, G. B

10.1021/ct1005505

Normal Mode Analysis in Zeolites: Toward an Efficient Calculation of Adsorption Entropies

2011

R Mahesh Kumar and V Subramanian

10.1016/j.ijhydene.2011.05.118

Interaction of H₂ With Fragments of MOF-5 and Its Implications for the Design and Development of New MOFs: A Computational Study

MedeA software citations

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Publications