Publications 21/23

"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

2001

Hervé Toulhoat

Design of New Materials Whose Use Produces a Chemical Bond With a Descriptor of Said Bond

2001

Yvon Le Page, Paul Saxe

10.1103/PhysRevB.63.174103

Symmetry-General Least-Squares Extraction of Elastic Coefficients From Ab Initio Total Energy Calculations

2001

Clint B Geller, Walter Wolf, S Picozzi, Alessandra Continenza, R Asahi, W Mannstadt, A J Freeman, Erich Wimmer

10.1063/1.1383282

Computational Band-Structure Engineering of III-V Semiconductor Alloys

2001

Yvon Le Page, Paul Saxe

10.1016/S0921-4526(01)00637-8

Ab Initio vs Literature Stiffness Values for Ga: A Caveat About Crystal Settings

2001

S Parthiban, G de Oliveira, and J M L Martin

10.1021/jp0031000

Benchmark Ab Initio Energy Profiles for the Gas-Phase SN2 Reactions Y⁻ + CH₃X → CH₃Y + X⁻ (X, Y = F, Cl, Br). Validation of Hybrid DFT Methods

2001

Bruce E. Eichinger, Erich Wimmer, Jannie Pretorius

10.1002/1521-3900(200106)171:1

The Structure of Amorphous Sulfur

2001

A A Valladares, F Alvarez, Z Liu, J Sticht, and J Harris

10.1007/s100510170094

Ab Initio Studies of the Atomic and Electronic Structure of Pure and Hydrogenated A-Si

2000

J Delhommelle, C Tschirwitz, Philippe Ungerer, G Granucci, P Millie, D Pattou, Alain Fuchs

10.1021/jp994064b

Derivation of an Optimized Potential Model for Phase Equilibria (OPPE) for Sulfides and Thiols

2000

JR Hill, AR Minihan, Erich Wimmer, CJ Adams

10.1039/b003771k

Framework Dynamics Including Computer Simulations of the Water Adsorption Isotherm of Zeolite Na-MAP

2000

S Picozzi, A Continenza, R Asahi, W Mannstadt, A J Freeman, Walter Wolf, Erich Wimmer, Clint B Geller

10.1103/PhysRevB.61.4677

Volume and Composition Dependence of Direct and Indirect Band Gaps in Ordered Ternary III-V Semiconductor Compounds: A Screened-Exchange LDA Study

MedeA software citations

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Publications