Free energies for rare events: Temperature accelerated MD and MC

Mechanism of the Cassie-Wenzel transition via the atomistic and continuum string methods

(2015) Alberto Giacomello et al.   JOURNAL OF CHEMICAL PHYSICS

Relaxation of a steep density gradient in a simple fluid: Comparison between atomistic and continuum modeling

(2014) Meisam Pourali et al.   JOURNAL OF CHEMICAL PHYSICS

Methane Clathrate Hydrate Nucleation Mechanism by Advanced Molecular Simulations

(2014) Marco Lauricella et al.   Journal of Physical Chemistry C

Modeling and enhanced sampling of molecular systems with smooth and nonlinear data-driven collective variables

(2013) Behrooz Hashemian et al.   JOURNAL OF CHEMICAL PHYSICS

An observable for vacancy characterization and diffusion in crystals

(2013) Pierre-Antoine Geslin et al.   JOURNAL OF CHEMICAL PHYSICS

Equilibrium and Rate Constants, and Reaction Mechanism of the HF Dissociation in the HF(H2O)7 Cluster by ab Initio Rare Event Simulations

(2013) Alin Marin Elena et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Geometry as a Catalyst: How Vapor Cavities Nucleate from Defects

(2013) Alberto Giacomello et al.   LANGMUIR

The influence of silicon nanoclusters on the optical properties of a-SiNx samples: A theoretical study

(2012) Roberto Guerra et al.   APPLIED PHYSICS LETTERS

Theory and methods for rare events

(2012) S. Bonella et al.   EUROPEAN PHYSICAL JOURNAL B

Multiphoton Absorption of Myoglobin–Nitric Oxide Complex: Relaxation by D-NEMD of a Stationary State

(2012) Grazia Cottone et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Early Stage of the Dehydrogenation of NaAlH4 by Ab Initio Rare Event Simulations

(2012) Fabio Sterpone et al.   Journal of Physical Chemistry C

Cassie–Baxter and Wenzel States on a Nanostructured Surface: Phase Diagram, Metastabilities, and Transition Mechanism by Atomistic Free Energy Calculations

(2012) Alberto Giacomello et al.   LANGMUIR

Metastable Wetting on Superhydrophobic Surfaces: Continuum and Atomistic Views of the Cassie-Baxter–Wenzel Transition

(2012) Alberto Giacomello et al.   PHYSICAL REVIEW LETTERS

Combining Rare Events Techniques: Phase Change in Si Nanoparticles

(2011) Sergio Orlandini et al.   JOURNAL OF STATISTICAL PHYSICS

Short range hydrogen diffusion in Na3AlH6

(2011) Michele Monteferrante et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Temperature accelerated Monte Carlo (TAMC): a method for sampling the free energy surface of non-analytical collective variables

(2011) Giovanni Ciccotti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Hydrodynamics from statistical mechanics: combined dynamical-NEMD and conditional sampling to relax an interface between two immiscible liquids

(2011) Sergio Orlandini et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Order-disorder phase change in embedded Si nanoparticles

(2011) Sergio Orlandini et al.   PHYSICAL REVIEW B

Atomistic structure of amorphous silicon nitride from classical molecular dynamics simulations

(2011) Mariella Ippolito et al.   PHYSICAL REVIEW B

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

Gaussian-Mixture Umbrella Sampling

(2009) Paul Maragakis et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Mapping the Network of Pathways of CO Diffusion in Myoglobin

(2009) Luca Maragliano et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Modified single sweep method for reconstructing free-energy landscapes

(2009) M. Monteferrante et al.   MOLECULAR SIMULATION

Single-sweep methods for free energy calculations

(2008) Luca Maragliano et al.   JOURNAL OF CHEMICAL PHYSICS

Kinetics of phase transitions in two dimensional Ising models studied with the string method

(2008) Maddalena Venturoli et al.   JOURNAL OF MATHEMATICAL CHEMISTRY

Calculations of free energy barriers for local mechanisms of hydrogen diffusion in alanates

(2008) Michele Monteferrante et al.