Machine learning for autonomous crystal structure identification

Mesoscale Simulation and Machine Learning of Asphaltene Aggregation Phase Behavior and Molecular Assembly Landscapes

(2017) Jiang Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Metal–Organic Frameworks as Platforms for Functional Materials

(2016) Yuanjing Cui et al.   ACCOUNTS OF CHEMICAL RESEARCH

Self-Assembly of Colloidal Nanocrystals: From Intricate Structures to Functional Materials

(2016) Michael A. Boles et al.   CHEMICAL REVIEWS

Efficient neighbor list calculation for molecular simulation of colloidal systems using graphics processing units

(2016) Michael P. Howard et al.   COMPUTER PHYSICS COMMUNICATIONS

Overview: Experimental studies of crystal nucleation: Metals and colloids

(2016) Dieter M. Herlach et al.   JOURNAL OF CHEMICAL PHYSICS

Robust structural identification via polyhedral template matching

(2016) Peter Mahler Larsen et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Nonlinear machine learning and design of reconfigurable digital colloids

(2016) Andrew W. Long et al.   Soft Matter

Strong scaling of general-purpose molecular dynamics simulations on GPUs

(2015) Jens Glaser et al.   COMPUTER PHYSICS COMMUNICATIONS

Machine learning of single molecule free energy surfaces and the impact of chemistry and environment upon structure and dynamics

(2015) Rachael A. Mansbach et al.   JOURNAL OF CHEMICAL PHYSICS

Self-assembly and applications of anisotropic nanomaterials: A review

(2015) Kari Thorkelsson et al.   Nano Today

Machine learning assembly landscapes from particle tracking data

(2015) Andrew W. Long et al.   Soft Matter

Nonlinear Machine Learning of Patchy Colloid Self-Assembly Pathways and Mechanisms

(2014) Andrew W. Long et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular dynamics simulations of evaporation-induced nanoparticle assembly

(2013) Shengfeng Cheng et al.   JOURNAL OF CHEMICAL PHYSICS

Time-Scale Separation from Diffusion-Mapped Delay Coordinates

(2013) T. Berry et al.   SIAM JOURNAL ON APPLIED DYNAMICAL SYSTEMS

Design and functionality of colloidal-crystal-templated materials—chemical applications of inverse opals

(2012) Andreas Stein et al.   CHEMICAL SOCIETY REVIEWS

Structure and diffusion of nanoparticle monolayers floating at liquid/vapor interfaces: A molecular dynamics study

(2012) Shengfeng Cheng et al.   JOURNAL OF CHEMICAL PHYSICS

Structure identification methods for atomistic simulations of crystalline materials

(2012) Alexander Stukowski   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Nonlinear dimensionality reduction in molecular simulation: The diffusion map approach

(2011) Andrew L. Ferguson et al.   CHEMICAL PHYSICS LETTERS

Evaporation of Lennard-Jones fluids

(2011) Shengfeng Cheng et al.   JOURNAL OF CHEMICAL PHYSICS

Integrating diffusion maps with umbrella sampling: Application to alanine dipeptide

(2011) Andrew L. Ferguson et al.   JOURNAL OF CHEMICAL PHYSICS

Application of the projection operator formalism to non-Hamiltonian dynamics

(2011) Jianhua Xing et al.   JOURNAL OF CHEMICAL PHYSICS

Effective potentials between nanoparticles in suspension

(2011) Gary S. Grest et al.   JOURNAL OF CHEMICAL PHYSICS

Atomistic processes of dislocation generation and plastic deformation during nanoindentation

(2010) C. Begau et al.   ACTA MATERIALIA

An Experimental and Computational Investigation of Spontaneous Lasso Formation in Microcin J25

(2010) Andrew L. Ferguson et al.   BIOPHYSICAL JOURNAL

Systematic determination of order parameters for chain dynamics using diffusion maps

(2010) A. L. Ferguson et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

A new graph-based method for pairwise global network alignment

(2009) Gunnar W Klau   BMC BIOINFORMATICS

Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool

(2009) Alexander Stukowski   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Enabling Ultrahigh Plastic Flow and Work Hardening in Twinned Gold Nanowires

(2009) Chuang Deng et al.   NANO LETTERS

Coarse-graining the dynamics of a driven interface in the presence of mobile impurities: Effective description via diffusion maps

(2009) Benjamin E. Sonday et al.   PHYSICAL REVIEW E

Accurate determination of crystal structures based on averaged local bond order parameters

(2008) Wolfgang Lechner et al.   JOURNAL OF CHEMICAL PHYSICS

General purpose molecular dynamics simulations fully implemented on graphics processing units

(2008) Joshua A. Anderson et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Diffusion Maps, Reduction Coordinates, and Low Dimensional Representation of Stochastic Systems

(2008) R. R. Coifman et al.   MULTISCALE MODELING & SIMULATION

Global alignment of multiple protein interaction networks with application to functional orthology detection

(2008) R. Singh et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA