A general-purpose machine learning Pt interatomic potential for an accurate description of bulk, surfaces, and nanoparticles

Structure and Pore Size Distribution in Nanoporous Carbon

(2022) Yanzhou Wang et al.   CHEMISTRY OF MATERIALS

Nested sampling for materials

(2021) Livia B. Pártay et al.   EUROPEAN PHYSICAL JOURNAL B

Pressure–Temperature Phase Diagram of Lithium, Predicted by Embedded Atom Model Potentials

(2020) Jordan Dorrell et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Transferability in interatomic potentials for carbon

(2019) Carla de Tomas et al.   CARBON

On the performance of interatomic potential models of iron: Comparison of the phase diagrams

(2018) Lívia B. Pártay   COMPUTATIONAL MATERIALS SCIENCE

The atomic simulation environment—a Python library for working with atoms

(2017) Ask Hjorth Larsen et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Surface energies of elemental crystals

(2016) Richard Tran et al.   Scientific Data

FireWorks: a dynamic workflow system designed for high-throughput applications

(2015) Anubhav Jain et al.   CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE

Gaussian approximation potentials: A brief tutorial introduction

(2015) Albert P. Bartók et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

First principles phonon calculations in materials science

(2015) Atsushi Togo et al.   SCRIPTA MATERIALIA

High-pressure melting curves of the transition metals Cu, Ni, Pd, and Pt

(2013) D. Errandonea   PHYSICAL REVIEW B

On representing chemical environments

(2013) Albert P. Bartók et al.   PHYSICAL REVIEW B

Catalytic Activity of Pt Nano-Particles for H2 Formation

(2013) Egill Skúlason et al.   TOPICS IN CATALYSIS

Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis

(2012) Shyue Ping Ong et al.   COMPUTATIONAL MATERIALS SCIENCE

Understanding the electrocatalysis of oxygen reduction on platinum and its alloys

(2012) Ifan E. L. Stephens et al.   Energy & Environmental Science

Analysis of temperature effects on hydrogen and OH adsorption on Pt(111), Pt(100) and Pt(110) by means of Gibbs thermodynamics

(2010) Nuria Garcia-Araez et al.   JOURNAL OF ELECTROANALYTICAL CHEMISTRY

Efficient Sampling of Atomic Configurational Spaces

(2010) Lívia B. Pártay et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Imaging Structure Sensitive Catalysis on Different Shape-Controlled Platinum Nanoparticles

(2010) Carlos M. Sánchez-Sánchez et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons

(2010) Albert P. Bartók et al.   PHYSICAL REVIEW LETTERS

Surface characterization of platinum electrodes

(2007) José Solla-Gullón et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS