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Giant Anomalous Strain between High-Pressure Phases and the Mesomers of Urea
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High-Pressure High-Temperature Structural Properties of Urea
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January 2017 |
Overcoming time scale and finite size limitations to compute nucleation rates from small scale well tempered metadynamics simulations
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Conformational Polymorphism
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Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling
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Reaction coordinates and rate constants for liquid droplet nucleation: Quantifying the interplay between driving force and memory
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Entropy from Correlations in TIP4P Water
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Role of Polymorphism in Materials Science
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August 2014 |
Polymorphism at High Pressures
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H-Bond Breaking in High-Pressure Urea
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Polymorphism of pharmaceutical molecules: perspectives on nucleation
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January 2010 |
The Amber biomolecular simulation programs
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Polymorphism as an additional functionality of materials for technological applications at surfaces and interfaces
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January 2019 |
Obtaining reaction coordinates by likelihood maximization
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Predicting polymorphism in molecular crystals using orientational entropy
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September 2018 |
Orientational correlations and entropy in liquid water
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September 1996 |
Sampling Rare Switching Events in Biochemical Networks
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January 2005 |
Entropy of Liquid Water from Ab Initio Molecular Dynamics
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P-LINCS: A Parallel Linear Constraint Solver for Molecular Simulation
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December 2007 |
A practical guide to pharmaceutical polymorph screening & selection
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August 2014 |
A general set of order parameters for molecular crystals
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Numerical study of the effect of thiol–disulfide exchange in the cluster phase of β-lactoglobulin aggregation
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Promoting transparency and reproducibility in enhanced molecular simulations
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July 2019 |
Principles of maximum entropy and maximum caliber in statistical physics
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July 2013 |
GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers
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September 2015 |
Author Correction: VAMPnets for deep learning of molecular kinetics
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October 2018 |
Direct calculation of ice homogeneous nucleation rate for a molecular model of water
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August 2015 |
Molecular-dynamics simulations of urea nucleation from aqueous solution
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December 2014 |
A Review of Classical and Nonclassical Nucleation Theories
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October 2016 |
Past–future information bottleneck for sampling molecular reaction coordinate simultaneously with thermodynamics and kinetics
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August 2019 |
Urea and deuterium mixtures at high pressures
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March 2015 |
PLUMED 2: New feathers for an old bird
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February 2014 |
Development and testing of a general amber force field
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January 2004 |
DeepIce: A Deep Neural Network Approach To Identify Ice and Water Molecules
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March 2019 |
Spectral gap optimization of order parameters for sampling complex molecular systems
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February 2016 |
Crystal phase transition of urea: what governs the reaction kinetics in molecular crystal phase transitions
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January 2017 |
High-Pressure Sorption of Hydrogen in Urea
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March 2021 |
Enhancing Entropy and Enthalpy Fluctuations to Drive Crystallization in Atomistic Simulations
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July 2017 |
Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations
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May 2016 |
Intrinsic map dynamics exploration for uncharted effective free-energy landscapes
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June 2017 |
Reinforcement Learning Based Adaptive Sampling: REAPing Rewards by Exploring Protein Conformational Landscapes
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August 2018 |
Bond-orientational order in liquids and glasses
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Ion dissolution mechanism and kinetics at kink sites on NaCl surfaces
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Nucleation mechanism of clathrate hydrates of water-soluble guest molecules
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November 2017 |
The seven deadly sins: When computing crystal nucleation rates, the devil is in the details
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July 2021 |
Fast recovery of free energy landscapes via diffusion-map-directed molecular dynamics
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January 2014 |
Canonical sampling through velocity rescaling
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January 2007 |
Reweighted autoencoded variational Bayes for enhanced sampling (RAVE)
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August 2018 |
Mining of effective local order parameters for classifying crystal structures: A machine learning study
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June 2020 |
Analyzing and Driving Cluster Formation in Atomistic Simulations
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February 2017 |
Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method
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Raman and X-Ray Scattering Studies of High-Pressure Phases of Urea
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Enhancing Important Fluctuations: Rare Events and Metadynamics from a Conceptual Viewpoint
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Dynamical Nucleation Theory: A New Molecular Approach to Vapor-Liquid Nucleation
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Polymorph specific RMSD local order parameters for molecular crystals and nuclei: α-, β-, and γ-glycine
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Crystal nucleation along an entropic pathway: Teaching liquids how to transition
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December 2018 |
Inferring Transition Rates of Networks from Populations in Continuous-Time Markov Processes
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October 2015 |
How to quantify and avoid finite size effects in computational studies of crystal nucleation: The case of heterogeneous ice nucleation
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Insight into the nucleation of urea crystals from the melt
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Polymorphic transitions in single crystals: A new molecular dynamics method
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tICA-Metadynamics: Accelerating Metadynamics by Using Kinetically Selected Collective Variables
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May 2017 |
Global Optimization by Basin-Hopping and the Lowest Energy Structures of Lennard-Jones Clusters Containing up to 110 Atoms
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Microscopic Mechanism and Kinetics of Ice Formation at Complex Interfaces: Zooming in on Kaolinite
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A Time-Independent Free Energy Estimator for Metadynamics
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July 2014 |
Metadynamics: Metadynamics
- Barducci, Alessandro; Bonomi, Massimiliano; Parrinello, Michele
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Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 1, Issue 5
https://doi.org/10.1002/wcms.31
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April 2020 |
Characterization of the Local Structure in Liquid Water by Various Order Parameters
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SGOOP-d: Estimating Kinetic Distances and Reaction Coordinate Dimensionality for Rare Event Systems from Biased/Unbiased Simulations
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October 2021 |
A smooth particle mesh Ewald method
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Escaping free-energy minima
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March 2021 |
High-pressure polymorphism in deuterated urea
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Predicting reaction coordinates in energy landscapes with diffusion anisotropy
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