Global optimization of copper clusters at the ZnO(101¯0) surface using a DFT-based neural network potential and genetic algorithms

A flexible and adaptive grid algorithm for global optimization utilizing basin hopping Monte Carlo

(2020) Martín Leandro Paleico et al.   JOURNAL OF CHEMICAL PHYSICS

Properties of α-Brass Nanoparticles. 1. Neural Network Potential Energy Surface

(2020) Jan Weinreich et al.   Journal of Physical Chemistry C

Globally Optimized Equilibrium Shapes of Zirconia-Supported Rh and Pt Nanoclusters: Insights into Site Assembly and Reactivity

(2019) Andrey S. Bazhenov et al.   Journal of Physical Chemistry C

Library-Based LAMMPS Implementation of High-Dimensional Neural Network Potentials

(2019) Andreas Singraber et al.   Journal of Chemical Theory and Computation

From Molecular Fragments to the Bulk: Development of a Neural Network Potential for MOF-5

(2019) Marco Eckhoff et al.   Journal of Chemical Theory and Computation

PhysNet: A Neural Network for Predicting Energies, Forces, Dipole Moments, and Partial Charges

(2019) Oliver T. Unke et al.   Journal of Chemical Theory and Computation

Genetic algorithms for computational materials discovery accelerated by machine learning

(2019) Paul C. Jennings et al.   npj Computational Materials

SchNet – A deep learning architecture for molecules and materials

(2018) K. T. Schütt et al.   JOURNAL OF CHEMICAL PHYSICS

Automatic selection of atomic fingerprints and reference configurations for machine-learning potentials

(2018) Giulio Imbalzano et al.   JOURNAL OF CHEMICAL PHYSICS

Genetic Algorithm Based Design and Experimental Characterization of a Highly Thermostable Metalloprotein

(2018) Esra Bozkurt et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

New candidates for the global minimum of medium-sized silicon clusters: A hybrid DFTB/DFT genetic algorithm applied to Sin, n = 8-80

(2018) Shima Heydariyan et al.   JOURNAL OF CHEMICAL PHYSICS

Single atom detachment from Cu clusters, and diffusion and trapping on CeO2(111): implications in Ostwald ripening and atomic redispersion

(2018) Qiang Wan et al.   Nanoscale

Structure and Dynamics of the Liquid–Water/Zinc-Oxide Interface from Machine Learning Potential Simulations

(2018) Vanessa Quaranta et al.   Journal of Physical Chemistry C

Development of Interatomic Potentials for Supported Nanoparticles: The Cu/ZnO Case

(2017) David Mora-Fonz et al.   Journal of Physical Chemistry C

Self-Diffusion of Surface Defects at Copper–Water Interfaces

(2017) Suresh Kondati Natarajan et al.   Journal of Physical Chemistry C

Structure and Thermodynamics of Metal Clusters on Atomically Smooth Substrates

(2017) M. Eckhoff et al.   Journal of Physical Chemistry Letters

Proton-Transfer Mechanisms at the Water–ZnO Interface: The Role of Presolvation

(2017) Vanessa Quaranta et al.   Journal of Physical Chemistry Letters

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

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

Tuning/exploiting Strong Metal-Support Interaction (SMSI) in Heterogeneous Catalysis

(2017) Chun-Jern Pan et al.   Journal of the Taiwan Institute of Chemical Engineers

Beyond Magic Numbers: Atomic Scale Equilibrium Nanoparticle Shapes for Any Size

(2017) J. Magnus Rahm et al.   NANO LETTERS

Structure of aqueous NaOH solutions: insights from neural-network-based molecular dynamics simulations

(2017) Matti Hellström et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Active sites for CO 2 hydrogenation to methanol on Cu/ZnO catalysts

(2017) Shyam Kattel et al.   SCIENCE

ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost

(2017) J. S. Smith et al.   Chemical Science

Study of the stability of small AuRh clusters found by a Genetic Algorithm methodology

(2017) Fernando Buendía et al.   Computational and Theoretical Chemistry

Phase Diagram of Continuous Binary Nanoalloys: Size, Shape and Segregation Effects

(2017) Mingjin Cui et al.   Scientific Reports

Perspective: Machine learning potentials for atomistic simulations

(2016) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

Coincidence Lattices of 2D Crystals: Heterostructure Predictions and Applications

(2016) Daniel S. Koda et al.   Journal of Physical Chemistry C

Application of a Parallel Genetic Algorithm to the Global Optimization of Gas-Phase and Supported Gold–Iridium Sub-Nanoalloys

(2016) Jack B. A. Davis et al.   Journal of Physical Chemistry C

Machine Learning Force Fields: Construction, Validation, and Outlook

(2016) V. Botu et al.   Journal of Physical Chemistry C

Moment Tensor Potentials: A Class of Systematically Improvable Interatomic Potentials

(2016) Alexander V. Shapeev   MULTISCALE MODELING & SIMULATION

DFT global optimisation of gas-phase and MgO-supported sub-nanometre AuPd clusters

(2016) Heider A. Hussein et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

How van der Waals interactions determine the unique properties of water

(2016) Tobias Morawietz et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Quantifying the promotion of Cu catalysts by ZnO for methanol synthesis

(2016) S. Kuld et al.   SCIENCE

Surface energies of elemental crystals

(2016) Richard Tran et al.   Scientific Data

Constructing high-dimensional neural network potentials: A tutorial review

(2015) Jörg Behler   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials

(2015) A.P. Thompson et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Interatomic potentials for ionic systems with density functional accuracy based on charge densities obtained by a neural network

(2015) S. Alireza Ghasemi et al.   PHYSICAL REVIEW B

Extending the applicability of the Tkatchenko-Scheffler dispersion correction via iterative Hirshfeld partitioning

(2014) Tomáš Bučko et al.   JOURNAL OF CHEMICAL PHYSICS

A genetic algorithm for first principles global structure optimization of supported nano structures

(2014) Lasse B. Vilhelmsen et al.   JOURNAL OF CHEMICAL PHYSICS

Representing potential energy surfaces by high-dimensional neural network potentials

(2014) J Behler   JOURNAL OF PHYSICS-CONDENSED MATTER

Designing mixed metal halide ammines for ammonia storage using density functional theory and genetic algorithms

(2014) Peter Bjerre Jensen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Identification of the Catalytic Site at the Interface Perimeter of Au Clusters on Rutile TiO2(110)

(2014) Lasse B. Vilhelmsen et al.   ACS Catalysis

Enhanced Chemical Reactivity of Graphene Induced by Mechanical Strain

(2013) Mark A. Bissett et al.   ACS Nano

How Strain Affects the Reactivity of Surface Metal Oxide Catalysts

(2013) Kazuhiko Amakawa et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Revised Basin-Hopping Monte Carlo Algorithm for Structure Optimization of Clusters and Nanoparticles

(2013) Gustavo G. Rondina et al.   Journal of Chemical Information and Modeling

Permutation invariant polynomial neural network approach to fitting potential energy surfaces

(2013) Bin Jiang et al.   JOURNAL OF CHEMICAL PHYSICS

Cu cluster deposition on ZnO101¯0: Morphology and growth mode predicted from molecular dynamics simulations

(2013) Yu-Ting Cheng et al.   SURFACE SCIENCE

Review of Pt-Based Bimetallic Catalysis: From Model Surfaces to Supported Catalysts

(2012) Weiting Yu et al.   CHEMICAL REVIEWS

Structure and Mobility of Metal Clusters in MOFs: Au, Pd, and AuPd Clusters in MOF-74

(2012) Lasse B. Vilhelmsen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Neural network potentials for metals and oxides - First applications to copper clusters at zinc oxide

(2012) Nongnuch Artrith et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

A theoretical simulation on the catalytic oxidation of CO on Pt/graphene

(2012) Yanan Tang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

High-dimensional neural network potentials for metal surfaces: A prototype study for copper

(2012) Nongnuch Artrith et al.   PHYSICAL REVIEW B

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

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

Accurate and Efficient Method for Many-Body van der Waals Interactions

(2012) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

The Active Site of Methanol Synthesis over Cu/ZnO/Al2O3 Industrial Catalysts

(2012) M. Behrens et al.   SCIENCE

Size-dependent XPS spectra of small supported Au-clusters

(2012) S. Peters et al.   SURFACE SCIENCE

Atom-centered symmetry functions for constructing high-dimensional neural network potentials

(2011) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

Wulff Construction for Alloy Nanoparticles

(2011) E. Ringe et al.   NANO LETTERS

High-dimensional neural-network potentials for multicomponent systems: Applications to zinc oxide

(2011) Nongnuch Artrith et al.   PHYSICAL REVIEW B

Catalysts for methanol steam reforming—A review

(2010) Sandra Sá et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Catalytic activation and reforming of methane on supported palladium clusters

(2010) Aritomo Yamaguchi et al.   JOURNAL OF CATALYSIS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Development and Validation of a ReaxFF Reactive Force Field for Cu Cation/Water Interactions and Copper Metal/Metal Oxide/Metal Hydroxide Condensed Phases

(2010) Adri C. T. van Duin et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Potential Energy Surfaces Fitted by Artificial Neural Networks

(2010) Chris M. Handley et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Oxidation ofPdn(n=1–7,10)clusters supported on alumina/NiAl(110)

(2010) R. Robles et al.   PHYSICAL REVIEW B

Theoretical study of the transition from planar to three-dimensional structures of palladium clusters supported on graphene

(2010) I. Cabria et al.   PHYSICAL REVIEW B

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

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

The Growth of Copper Clusters over ZnO:  the Competition between Planar and Polyhedral Clusters

(2008) Samuel A. French et al.   Journal of Physical Chemistry C