Genetic algorithms for computational materials discovery accelerated by machine learning

Exploration versus Exploitation in Global Atomistic Structure Optimization

(2018) Mathias S. Jørgensen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

SchNetPack: A Deep Learning Toolbox For Atomistic Systems

(2018) K. T. Schütt et al.   Journal of Chemical Theory and Computation

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

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

Neural-Network-Biased Genetic Algorithms for Materials Design: Evolutionary Algorithms That Learn

(2017) Tarak K. Patra et al.   ACS Combinatorial Science

An implementation of artificial neural-network potentials for atomistic materials simulations: Performance for TiO 2

(2016) Nongnuch Artrith et al.   COMPUTATIONAL MATERIALS SCIENCE

Amp : A modular approach to machine learning in atomistic simulations

(2016) Alireza Khorshidi et al.   COMPUTER PHYSICS COMMUNICATIONS

Controlling Structural Transitions in AuAg Nanoparticles through Precise Compositional Design

(2016) Anna L. Gould et al.   Journal of Physical Chemistry Letters

Optical absorption spectra and structures of Ag 6 + and Ag 8 +

(2015) A. Shayeghi et al.   EUROPEAN PHYSICAL JOURNAL D

Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach

(2015) Raghunathan Ramakrishnan et al.   Journal of Chemical Theory and Computation

The Birmingham parallel genetic algorithm and its application to the direct DFT global optimisation of IrN(N = 10–20) clusters

(2015) Jack B. A. Davis et al.   Nanoscale

A DFT-based genetic algorithm search for AuCu nanoalloy electrocatalysts for CO2 reduction

(2015) Steen Lysgaard et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Symmetry breaking and morphological instabilities in core-shell metallic nanoparticles

(2014) Riccardo Ferrando   JOURNAL OF PHYSICS-CONDENSED MATTER

A density functional global optimisation study of neutral 8-atom Cu-Ag and Cu-Au clusters

(2013) Christopher J. Heard et al.   EUROPEAN PHYSICAL JOURNAL D

Global optimization of clusters using electronic structure methods

(2013) Sven Heiles et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Interplay of Electronic Structure and Atomic Mobility in Nanoalloys of Au and Pt

(2013) L. Leppert et al.   Journal of Physical Chemistry C

Genetic Algorithm Procreation Operators for Alloy Nanoparticle Catalysts

(2013) Steen Lysgaard et al.   TOPICS IN CATALYSIS

Competition between structural motifs in gold–platinum nanoalloys

(2013) D. Bochicchio et al.   Computational and Theoretical Chemistry

Structures of small Ti- and V-doped Pt clusters: A GA-DFT study

(2013) P.C. Jennings et al.   Computational and Theoretical Chemistry

Octahedral PtNi Nanoparticle Catalysts: Exceptional Oxygen Reduction Activity by Tuning the Alloy Particle Surface Composition

(2012) Chunhua Cui et al.   NANO LETTERS

Systematic Study ofAu6toAu12Gold Clusters on MgO(100)FCenters Using Density-Functional Theory

(2012) Lasse B. Vilhelmsen et al.   PHYSICAL REVIEW LETTERS

Dopant-induced 2D–3D transition in small Au-containing clusters: DFT-global optimisation of 8-atom Au–Ag nanoalloys

(2011) Sven Heiles et al.   Nanoscale

Steps on rutile TiO2(110): Active sites for water and methanol dissociation

(2011) Umberto Martinez et al.   PHYSICAL REVIEW B

Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method

(2010) J Enkovaara et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Optimizing core-shell nanoparticle catalysts with a genetic algorithm

(2009) Nathan S. Froemming et al.   JOURNAL OF CHEMICAL PHYSICS

Influence of the composition of core–shell Au–Pt nanoparticle electrocatalysts for the oxygen reduction reaction

(2009) Xiaowei Li et al.   JOURNAL OF COLLOID AND INTERFACE SCIENCE

Structures and Stabilities of Platinum–Gold Nanoclusters

(2009) Andrew Logsdail et al.   Journal of Computational and Theoretical Nanoscience

Structural evolution of Pt–Au nanoalloys during heating process: comparison of random and core-shell orderings

(2009) Zhen Yang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Localized atomic basis set in the projector augmented wave method

(2009) A. H. Larsen et al.   PHYSICAL REVIEW B

Nanoalloys:  From Theory to Applications of Alloy Clusters and Nanoparticles

(2008) Riccardo Ferrando et al.   CHEMICAL REVIEWS

Structural motifs, mixing, and segregation effects in 38-atom binary clusters

(2008) Lauro Oliver Paz-Borbón et al.   JOURNAL OF CHEMICAL PHYSICS