Publications using the ænet code

Please let us know if you would like to have your publications listed on the ænet website. Thank you all for your support and for your help improving ænet.

ænet Core

2019

N. Artrith*, A. Urban, Y. Wang, G. Ceder*,
“Atomic-Scale Factors that Control the Rate Capability of Nanostructured Amorphous Si for High-Energy-Density Batteries”, arXiv:1901.09272 (2019).

2018

V. Lacivita*, N. Artrith, and G. Ceder*,
“The Structural and Compositional Factors that Control the Li-Ion Conductivity in LiPON Electrolytes”,
Chem. Mater. 30 (2018) 7077-7090.

N. Artrith*, A. Urban, and G. Ceder*,
“Constructing First-Principles Phase Diagrams of Amorphous LixSi using Machine-Learning-Assisted Sampling with an Evolutionary Algorithm”,
J. Chem. Phys. 148 (2018) 241711. (Editor’s Pick) (preprint)

2017

N. Artrith*, A. Urban, and G. Ceder*,
“Efficient and Accurate Machine-Learning Interpolation of Atomic Energies in Compositions with Many Species”,
Phys. Rev. B 96 (2017) 014112.

(preprint)

2016

J.S. Elias, N. Artrith, M. Bugnet, L. Giordano, G.A. Botton, A.M. Kolpak, and Y. Shao-Horn*,
“Elucidating the Nature of the Active Phase in Copper/Ceria Catalysts for CO Oxidation”,
ACS Catal. 6 (2016) 1675-1679.

N. Artrith* and A. Urban,
“An Implementation of Artificial Neural-Network Potentials for Atomistic Materials Simulations: Performance for TiO2”,
Comput. Mater. Sci. 114 (2016) 135-150.

(Editor’s Choice)

2015

N. Artrith* and A.M. Kolpak,
“Grand Canonical Molecular Dynamics Simulations of Cu-Au Nanoalloys in Thermal Equilibrium using Reactive ANN Potentials”,
Comput. Mater. Sci. 110 (2015) 20-28.

2014

N. Artrith* and A.M. Kolpak,
“Understanding the Composition and Activity of Electrocatalytic Nanoalloys in Aqueous Solvents: A Combination of DFT and Accurate Neural Network Potentials”,
Nano Lett. 14 (2014) 2670–2676.


ænet Users

Please let us know if you would like to have your publications listed on the ænet website. Thank you all for your support and for your help improving ænet.

2018

I. Sukuba, L. Chen, M. Probst, and A. Kaiser,
“A Neural Network Interface for DL_POLY and its Application to Liquid Water”,
Mol. Simulat. (2018) DOI: 10.1080/08927022.2018.1560440.

G. Sun, P. Sautet,
“Metastable Structures in Cluster Catalysis from First-Principles: Structural Ensemble in Reaction Conditions and Metastability Triggered Reactivity”,
J. Am. Chem. Soc. 140 (2018) 2812–2820.


Acknowledgments

This work used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation grant number ACI-1053575. Since 2019 ænet development has used resources of the Center for Functional Nanomaterials, which is a U.S. DOE Office of Science Facility, at Brookhaven National Laboratory under Contract No. DE-SC0012704. Development has also been supported by the Department of Chemical Engineering at Columbia University.