Molecular reordering processes on ice (0001) surfaces from long timescale simulations

EON: software for long time simulations of atomic scale systems

(2014) Samuel T Chill et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures

(2013) Biswajit Santra et al.   JOURNAL OF CHEMICAL PHYSICS

A transferable H2O interaction potential based on a single center multipole expansion: SCME

(2013) K. T. Wikfeldt et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Lattice constants and thermal expansion of H2O and D2O Ice Ihbetween 10 and 265 K. Addendum

(2012) K. Röttger et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

Long-timescale simulations of diffusion in molecular solids

(2012) L. J. Karssemeijer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ice structures, patterns, and processes: A view across the icefields

(2012) Thorsten Bartels-Rausch et al.   REVIEWS OF MODERN PHYSICS

A flexible model for water based on TIP4P/2005

(2011) Miguel A. González et al.   JOURNAL OF CHEMICAL PHYSICS

Melting of graphene: from two to one dimension

(2011) K V Zakharchenko et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Large variation of vacancy formation energies in the surface of crystalline ice

(2011) M. Watkins et al.   NATURE MATERIALS

Simulation of surface processes

(2011) H. Jonsson   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Efficient Sampling of Saddle Points with the Minimum-Mode Following Method

(2011) Andreas Pedersen et al.   SIAM JOURNAL ON SCIENTIFIC COMPUTING

Surface energy and surface proton order of the ice Ih basal and prism surfaces

(2010) Ding Pan et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Point defects at the ice (0001) surface

(2010) Matthew Watkins et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Chemical accuracy for the van der Waals density functional

(2009) Jiří Klimeš et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Distributed implementation of the adaptive kinetic Monte Carlo method

(2009) Andreas Pedersen et al.   MATHEMATICS AND COMPUTERS IN SIMULATION

On thin ice: surface order and disorder during pre-melting

(2008) C. L. Bishop et al.   FARADAY DISCUSSIONS

Adaptive kinetic Monte Carlo for first-principles accelerated dynamics

(2008) Lijun Xu et al.   JOURNAL OF CHEMICAL PHYSICS

Surface Energy and Surface Proton Order of IceIh

(2008) Ding Pan et al.   PHYSICAL REVIEW LETTERS

Proton order in the ice crystal surface

(2008) V. Buch et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA