Reaction coordinates and rate constants for liquid droplet nucleation: Quantifying the interplay between driving force and memory

Contour forward flux sampling: Sampling rare events along multiple collective variables

(2019) Ryan S. DeFever et al.   JOURNAL OF CHEMICAL PHYSICS

Observing crystal nucleation in four dimensions using atomic electron tomography

(2019) Jihan Zhou et al.   NATURE

Promoting transparency and reproducibility in enhanced molecular simulations

(2019)   NATURE METHODS

Perspective: Maximum caliber is a general variational principle for dynamical systems

(2018) Purushottam D. Dixit et al.   JOURNAL OF CHEMICAL PHYSICS

Multi-dimensional spectral gap optimization of order parameters (SGOOP) through conditional probability factorization

(2018) Zachary Smith et al.   JOURNAL OF CHEMICAL PHYSICS

Predicting reaction coordinates in energy landscapes with diffusion anisotropy

(2017) Pratyush Tiwary et al.   JOURNAL OF CHEMICAL PHYSICS

Analyzing and Driving Cluster Formation in Atomistic Simulations

(2017) Gareth A. Tribello et al.   Journal of Chemical Theory and Computation

Unbinding Kinetics of a p38 MAP Kinase Type II Inhibitor from Metadynamics Simulations

(2017) Rodrigo Casasnovas et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Enhancing Important Fluctuations: Rare Events and Metadynamics from a Conceptual Viewpoint

(2016) Omar Valsson et al.   Annual Review of Physical Chemistry

Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations

(2016) Gabriele C. Sosso et al.   CHEMICAL REVIEWS

How wet should be the reaction coordinate for ligand unbinding?

(2016) Pratyush Tiwary et al.   JOURNAL OF CHEMICAL PHYSICS

Overcoming time scale and finite size limitations to compute nucleation rates from small scale well tempered metadynamics simulations

(2016) Matteo Salvalaglio et al.   JOURNAL OF CHEMICAL PHYSICS

Spectral gap optimization of order parameters for sampling complex molecular systems

(2016) Pratyush Tiwary et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Inferring Transition Rates of Networks from Populations in Continuous-Time Markov Processes

(2015) Purushottam D. Dixit et al.   Journal of Chemical Theory and Computation

Assessing the Reliability of the Dynamics Reconstructed from Metadynamics

(2014) Matteo Salvalaglio et al.   Journal of Chemical Theory and Computation

A Time-Independent Free Energy Estimator for Metadynamics

(2014) Pratyush Tiwary et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Heterogeneous nucleation and shape transformation of multicomponent metallic nanostructures

(2014) Soon Gu Kwon et al.   NATURE MATERIALS

Reaction coordinates, one-dimensional Smoluchowski equations, and a test for dynamical self-consistency

(2013) Baron Peters et al.   JOURNAL OF CHEMICAL PHYSICS

Ten things we need to know about ice and snow

(2013) Thorsten Bartels-Rausch   NATURE

From Metadynamics to Dynamics

(2013) Pratyush Tiwary et al.   PHYSICAL REVIEW LETTERS

Proliferation of amyloid- 42 aggregates occurs through a secondary nucleation mechanism

(2013) S. I. A. Cohen et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Principles of maximum entropy and maximum caliber in statistical physics

(2013) Steve Pressé et al.   REVIEWS OF MODERN PHYSICS

On the coupling between slow diffusion transport and barrier crossing in nucleation

(2011) Baron Peters   JOURNAL OF CHEMICAL PHYSICS

Time scale separation leads to position-dependent diffusion along a slow coordinate

(2011) Alexander Berezhkovskii et al.   JOURNAL OF CHEMICAL PHYSICS

Heterogeneous nucleation of ice particles on glassy aerosols under cirrus conditions

(2010) Benjamin J. Murray et al.   Nature Geoscience

A self-learning algorithm for biased molecular dynamics

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

Evaluating nucleation rates in direct simulations

(2009) Guram Chkonia et al.   JOURNAL OF CHEMICAL PHYSICS

Forward flux sampling for rare event simulations

(2009) Rosalind J Allen et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Non-Markovian dynamics of clusters during nucleation

(2009) J. Kuipers et al.   PHYSICAL REVIEW E

Argon nucleation: Bringing together theory, simulations, and experiment

(2008) V. I. Kalikmanov et al.   JOURNAL OF CHEMICAL PHYSICS

Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method

(2008) Alessandro Barducci et al.   PHYSICAL REVIEW LETTERS