Neural-Network-Based Path Collective Variables for Enhanced Sampling of Phase Transformations

Endpoint-restricted adiabatic free energy dynamics approach for the exploration of biomolecular conformational equilibria

(2018) Michel A. Cuendet et al.   JOURNAL OF CHEMICAL PHYSICS

Unfolding Hidden Barriers by Active Enhanced Sampling

(2018) Jing Zhang et al.   PHYSICAL REVIEW LETTERS

Exploring high dimensional free energy landscapes: Temperature accelerated sliced sampling

(2017) Shalini Awasthi et al.   JOURNAL OF CHEMICAL PHYSICS

Transformation of topologically close-packed β-W to body-centered cubic α-W: Comparison of experiments and computations

(2017) Katayun Barmak et al.   JOURNAL OF CHEMICAL PHYSICS

Stochastic Neural Network Approach for Learning High-Dimensional Free Energy Surfaces

(2017) Elia Schneider et al.   PHYSICAL REVIEW LETTERS

Intrinsic map dynamics exploration for uncharted effective free-energy landscapes

(2017) Eliodoro Chiavazzo et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Topologically close-packed phases: Deposition and formation mechanism of metastable β-W in thin films

(2016) Jiaxing Liu et al.   ACTA MATERIALIA

Collective Atomic Displacements during Complex Phase Boundary Migration in Solid-Solid Phase Transformations

(2016) Juliana Duncan et al.   PHYSICAL REVIEW LETTERS

Solid-state dimer method for calculating solid-solid phase transitions

(2014) Penghao Xiao et al.   JOURNAL OF CHEMICAL PHYSICS

Order-parameter-aided temperature-accelerated sampling for the exploration of crystal polymorphism and solid-liquid phase transitions

(2014) Tang-Qing Yu et al.   JOURNAL OF CHEMICAL PHYSICS

Free Energy Reconstruction from Metadynamics or Adiabatic Free Energy Dynamics Simulations

(2014) Michel A. Cuendet et al.   Journal of Chemical Theory and Computation

Neural networks for local structure detection in polymorphic systems

(2013) Philipp Geiger et al.   JOURNAL OF CHEMICAL PHYSICS

Spin transfer torque devices utilizing the giant spin Hall effect of tungsten

(2012) Chi-Feng Pai et al.   APPLIED PHYSICS LETTERS

Heating and flooding: A unified approach for rapid generation of free energy surfaces

(2012) Ming Chen et al.   JOURNAL OF CHEMICAL PHYSICS

Atom-centered symmetry functions for constructing high-dimensional neural network potentials

(2011) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

Phase, grain structure, stress, and resistivity of sputter-deposited tungsten films

(2011) Dooho Choi et al.   JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A

Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations

(2011) Jörg Behler   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Accurate determination of crystal structures based on averaged local bond order parameters

(2008) Wolfgang Lechner et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient and Direct Generation of Multidimensional Free Energy Surfaces via Adiabatic Dynamics without Coordinate Transformations

(2008) Jerry B. Abrams et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

(2008) Alessandro Barducci et al.   PHYSICAL REVIEW LETTERS

Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science

(2008) Alessandro Laio et al.   REPORTS ON PROGRESS IN PHYSICS