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Equation-free multiscale computation: algorithms and applications

Annual review of physical chemistry, 2009-01, Vol.60 (1), p.321-344

2009

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Systematic characterization of protein folding pathways using diffusion maps: application to Trp-cage miniprotein

The Journal of chemical physics, 2015-02, Vol.142 (8), p.085101-085101

2015

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Dissipative particle dynamics simulations of polymer-protected nanoparticle self-assembly

The Journal of chemical physics, 2011-11, Vol.135 (18), p.184903-184903-10

2011

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Diffusion maps, clustering and fuzzy Markov modeling in peptide folding transitions

The Journal of chemical physics, 2014-09, Vol.141 (11), p.114102-114102

2014

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Active learning of ternary alloy structures and energies

npj computational materials, 2024-05, Vol.10 (1), p.116-11, Article 116

2024

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Gentlest Ascent Dynamics on Manifolds Defined by Adaptively Sampled Point-Clouds

The journal of physical chemistry. B, 2023-06, Vol.127 (23), p.5178-5189

2023

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Nonlinear dimensionality reduction in molecular simulation: The diffusion map approach

Chemical physics letters, 2011-06, Vol.509 (1), p.1-11

2011

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Kinetic Analysis of Nanostructures Formed by Enzyme-Instructed Intracellular Assemblies against Cancer Cells

ACS nano, 2018-04, Vol.12 (4), p.3804-3815

2018

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Spatiotemporal Addressing of Surface Activity

Science (American Association for the Advancement of Science), 2001-10, Vol.294 (5540), p.134-137

2001

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Effect of Interfacial Water Transport Resistance on Coupled Proton and Water Transport Across Nafion

The journal of physical chemistry. B, 2011-09, Vol.115 (34), p.10239-10250

2011

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Staying the course: iteratively locating equilibria of dynamical systems on Riemannian manifolds defined by point-clouds

Journal of mathematical chemistry, 2023-03, Vol.61 (3), p.600-629

2023

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Water Slug to Drop and Film Transitions in Gas-Flow Channels

Langmuir, 2013-12, Vol.29 (48), p.15122-15136

2013

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Nonlinear behavior and fluctuation-induced dynamics in the photosensitive Belousov-Zhabotinsky reaction

Physical chemistry chemical physics : PCCP, 2017-08, Vol.19 (33), p.22528-22537

2017

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Sticky Patches on Lipid Nanoparticles Enable the Selective Targeting and Killing of Untargetable Cancer Cells

Langmuir, 2016-08, Vol.32 (33), p.8329-8338

2016

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Water Slug Formation and Motion in Gas Flow Channels: The Effects of Geometry, Surface Wettability, And Gravity

Langmuir, 2013-08, Vol.29 (31), p.9918-9934

2013

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A comparison of implicit- and explicit-solvent simulations of self-assembly in block copolymer and solute systems

The Journal of chemical physics, 2011-04, Vol.134 (16), p.164902-164902-13

2011

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Coarse molecular dynamics of a peptide fragment: Free energy, kinetics, and long-time dynamics computations

The Journal of chemical physics, 2003-06, Vol.118 (23), p.10762-10773

2003

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Data Mining for Parameters Affecting Polymorph Selection in Contorted Hexabenzocoronene Derivatives

Chemistry of materials, 2018-05, Vol.30 (10), p.3330-3337

2018

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Integrating diffusion maps with umbrella sampling: Application to alanine dipeptide

The Journal of chemical physics, 2011-04, Vol.134 (13), p.135103-135103-15

2011

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Droplet and slug formation in polymer electrolyte membrane fuel cell flow channels: The role of interfacial forces

Journal of power sources, 2011-12, Vol.196 (23), p.10057-10068

2011

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External-field-enabled surface nanopattern engineering (a perspective on the article “Current-driven morphological evolution of single-layer epitaxial islands on crystalline substrates” by D. Dasgupta, G. I. Sfyris and D. Maroudas)

Surface science, 2013-12, Vol.618, p.1-2

Kevrekidis, Ioannis G.

2013

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Coarse Master Equation from Bayesian Analysis of Replica Molecular Dynamics Simulations

The journal of physical chemistry. B, 2005-04, Vol.109 (14), p.6479-6484

2005

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Nonlinear intrinsic variables and state reconstruction in multiscale simulations

The Journal of chemical physics, 2013-11, Vol.139 (18), p.184109-184109

2013

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A constrained approach to multiscale stochastic simulation of chemically reacting systems

The Journal of chemical physics, 2011-09, Vol.135 (9), p.094102-094102-12

2011

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Data‐driven Evolution Equation Reconstruction for Parameter‐Dependent Nonlinear Dynamical Systems

Israel journal of chemistry, 2018-06, Vol.58 (6-7), p.787-794

2018

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Equation-free multiscale computation: algorithms and applications

Systematic characterization of protein folding pathways using diffusion maps: application to Trp-cage miniprotein

Dissipative particle dynamics simulations of polymer-protected nanoparticle self-assembly

Diffusion maps, clustering and fuzzy Markov modeling in peptide folding transitions

Active learning of ternary alloy structures and energies

Gentlest Ascent Dynamics on Manifolds Defined by Adaptively Sampled Point-Clouds

Nonlinear dimensionality reduction in molecular simulation: The diffusion map approach

Kinetic Analysis of Nanostructures Formed by Enzyme-Instructed Intracellular Assemblies against Cancer Cells

Spatiotemporal Addressing of Surface Activity

Effect of Interfacial Water Transport Resistance on Coupled Proton and Water Transport Across Nafion

Staying the course: iteratively locating equilibria of dynamical systems on Riemannian manifolds defined by point-clouds

Water Slug to Drop and Film Transitions in Gas-Flow Channels

Nonlinear behavior and fluctuation-induced dynamics in the photosensitive Belousov-Zhabotinsky reaction

Sticky Patches on Lipid Nanoparticles Enable the Selective Targeting and Killing of Untargetable Cancer Cells

Water Slug Formation and Motion in Gas Flow Channels: The Effects of Geometry, Surface Wettability, And Gravity

A comparison of implicit- and explicit-solvent simulations of self-assembly in block copolymer and solute systems

Coarse molecular dynamics of a peptide fragment: Free energy, kinetics, and long-time dynamics computations

Data Mining for Parameters Affecting Polymorph Selection in Contorted Hexabenzocoronene Derivatives

Integrating diffusion maps with umbrella sampling: Application to alanine dipeptide

Droplet and slug formation in polymer electrolyte membrane fuel cell flow channels: The role of interfacial forces

External-field-enabled surface nanopattern engineering (a perspective on the article “Current-driven morphological evolution of single-layer epitaxial islands on crystalline substrates” by D. Dasgupta, G. I. Sfyris and D. Maroudas)

Coarse Master Equation from Bayesian Analysis of Replica Molecular Dynamics Simulations

Nonlinear intrinsic variables and state reconstruction in multiscale simulations

A constrained approach to multiscale stochastic simulation of chemically reacting systems

Data‐driven Evolution Equation Reconstruction for Parameter‐Dependent Nonlinear Dynamical Systems

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