Developing Local Order Parameters for Order–Disorder Transitions From Particles to Block Copolymers: Application to Macromolecular Systems
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November 2018 |
Identifying Structural Flow Defects in Disordered Solids Using Machine-Learning Methods
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March 2015 |
Local order parameters for use in driving homogeneous ice nucleation with all-atom models of water
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November 2012 |
Neural networks for local structure detection in polymorphic systems
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October 2013 |
Efficient Method To Characterize the Context-Dependent Hydrophobicity of Proteins
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January 2014 |
Geometric diffusions as a tool for harmonic analysis and structure definition of data: Diffusion maps
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May 2005 |
Collective variable discovery and enhanced sampling using autoencoders: Innovations in network architecture and error function design
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August 2018 |
Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations
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May 2016 |
Heterogeneous Ice Nucleation: Interplay of Surface Properties and Their Impact on Water Orientations
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October 2017 |
Automatic Method for Identifying Reaction Coordinates in Complex Systems †
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April 2005 |
Direct calculation of ice homogeneous nucleation rate for a molecular model of water
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August 2015 |
Nucleation mechanism of clathrate hydrates of water-soluble guest molecules
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November 2017 |
Ice Nucleation Efficiency of Hydroxylated Organic Surfaces Is Controlled by Their Structural Fluctuations and Mismatch to Ice
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February 2017 |
Self-Assembly of Mesophases from Nanoparticles
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September 2017 |
Bond-orientational order in liquids and glasses
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July 1983 |
Identification of Clathrate Hydrates, Hexagonal Ice, Cubic Ice, and Liquid Water in Simulations: the CHILL+ Algorithm
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November 2014 |
Molecular Dynamics Study of Carbon Dioxide Hydrate Dissociation
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June 2011 |
NaCl nucleation from brine in seeded simulations: Sources of uncertainty in rate estimates
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June 2018 |
Machine learning for autonomous crystal structure identification
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January 2017 |
Two-component order parameter for quantifying clathrate hydrate nucleation and growth
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April 2014 |
Robust structural identification via polyhedral template matching
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May 2016 |
Machine learning coarse grained models for water
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January 2019 |
Nonlinear dimensionality reduction in molecular simulation: The diffusion map approach
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June 2011 |
A simple method for displaying the hydropathic character of a protein
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May 1982 |
Developing Local Order Parameters for Order–Disorder Transitions From Particles to Block Copolymers: Methodological Framework
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November 2018 |
Mapping hydrophobicity at the nanoscale: Applications to heterogeneous surfaces and proteins
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January 2010 |
Machine learning for crystal identification and discovery
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March 2018 |
Deformation-mechanism map for nanocrystalline metals by molecular-dynamics simulation
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December 2003 |
Seeding approach to crystal nucleation
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January 2016 |
Self-Assembly of Colloidal Nanocrystals: From Intricate Structures to Functional Materials
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August 2016 |
Molecular dynamics study of melting and freezing of small Lennard-Jones clusters
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September 1987 |
Molecular dynamics simulations of ice growth from supercooled water
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November 2005 |
Deep learning
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May 2015 |
Role of stacking disorder in ice nucleation
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November 2017 |
The surface charge distribution affects the ice nucleating efficiency of silver iodide
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December 2016 |
Self-assembly and applications of anisotropic nanomaterials: A review
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February 2015 |
Characterizing Solvent Density Fluctuations in Dynamical Observation Volumes
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January 2019 |
A Simple Atomic-Level Hydrophobicity Scale Reveals Protein Interfacial Structure
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January 2014 |
Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations
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January 2011 |
Hydrophobicity of proteins and nanostructured solutes is governed by topographical and chemical context
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November 2017 |
Reweighted autoencoded variational Bayes for enhanced sampling (RAVE)
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August 2018 |
Order parameters for the multistep crystallization of clathrate hydrates
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August 2011 |
Structure and Dynamics of the Quasi-Liquid Layer at the Surface of Ice from Molecular Simulations
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September 2018 |
Adsorption of amino acids on graphene: assessment of current force fields
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January 2019 |
Machine learning of accurate energy-conserving molecular force fields
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May 2017 |
Automated crystal characterization with a fast neighborhood graph analysis method
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January 2018 |
Machine learning determination of atomic dynamics at grain boundaries
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October 2018 |
Kinetic Pathways of Ion Pair Dissociation in Water
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May 1999 |
Ice nucleation on carbon surface supports the classical theory for heterogeneous nucleation
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May 2015 |
DeepIce: A Deep Neural Network Approach To Identify Ice and Water Molecules
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March 2019 |
Predicting polymorphism in molecular crystals using orientational entropy
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September 2018 |
Pre-critical fluctuations and what they disclose about heterogeneous crystal nucleation
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December 2017 |
Quantifying Density Fluctuations in Volumes of All Shapes and Sizes Using Indirect Umbrella Sampling
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August 2011 |
Premelting, fluctuations, and coarse-graining of water-ice interfaces
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November 2014 |
Machine-learning approach for local classification of crystalline structures in multiphase systems
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July 2017 |
Why Is Gyroid More Difficult to Nucleate from Disordered Liquids than Lamellar and Hexagonal Mesophases?
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April 2018 |
Applications of local crystal structure measures in experiment and simulation
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February 2006 |
Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces
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April 2007 |
Accurate determination of crystal structures based on averaged local bond order parameters
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September 2008 |
Reaction coordinates for the crystal nucleation of colloidal suspensions extracted from the reweighted path ensemble
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October 2011 |
Characterizing Hydration Properties Based on the Orientational Structure of Interfacial Water Molecules
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January 2018 |