Two Dimensional Ice from First Principles: Structures and Phase Transitions

Square ice in graphene nanocapillaries

(2015) G. Algara-Siller et al.   NATURE

Elastic coupling between layers in two-dimensional materials

(2015) Yang Gao et al.   NATURE MATERIALS

Direct visualization of concerted proton tunnelling in a water nanocluster

(2015) Xiangzhi Meng et al.   Nature Physics

Penta-graphene: A new carbon allotrope

(2015) Shunhong Zhang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Anharmonic Nuclear Motion and the Relative Stability of Hexagonal and Cubic ice

(2015) Edgar A. Engel et al.   Physical Review X

Highly Confined Water: Two-Dimensional Ice, Amorphous Ice, and Clathrate Hydrates

(2014) Wen-Hui Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

Two-Dimensional Material Confined Water

(2014) Qiang Li et al.   ACCOUNTS OF CHEMICAL RESEARCH

Investigating the solid-liquid phase transition of water nanofilms using the generalized replica exchange method

(2014) Qing Lu et al.   JOURNAL OF CHEMICAL PHYSICS

Real-space imaging of interfacial water with submolecular resolution

(2014) Jing Guo et al.   NATURE MATERIALS

Predicting interface structures: FromSrTiO3to graphene

(2014) Georg Schusteritsch et al.   PHYSICAL REVIEW B

Quantum Simulation of Collective Proton Tunneling in Hexagonal Ice Crystals

(2014) Christof Drechsel-Grau et al.   PHYSICAL REVIEW LETTERS

Ferroelectric hexagonal and rhombic monolayer ice phases

(2014) Wen-Hui Zhao et al.   Chemical Science

An unconventional bilayer ice structure on a NaCl(001) film

(2014) Ji Chen et al.   Nature Communications

Optimal finite-range atomic basis sets for liquid water and ice

(2013) Fabiano Corsetti et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Decomposition and Terapascal Phases of Water Ice

(2013) Chris J. Pickard et al.   PHYSICAL REVIEW LETTERS

Real-Space Identification of Intermolecular Bonding with Atomic Force Microscopy

(2013) J. Zhang et al.   SCIENCE

Computational Studies of Pressure, Temperature, and Surface Effects on the Structure and Thermodynamics of Confined Water

(2012) N. Giovambattista et al.   Annual Review of Physical Chemistry

A computational investigation of the phase behavior and capillary sublimation of water confined between nanoscale hydrophobic plates

(2012) Andrew L. Ferguson et al.   JOURNAL OF CHEMICAL PHYSICS

A molecular perspective of water at metal interfaces

(2012) Javier Carrasco et al.   NATURE MATERIALS

Dispersion Interactions and Vibrational Effects in Ice as a Function of Pressure: A First Principles Study

(2012) Éamonn D. Murray et al.   PHYSICAL REVIEW LETTERS

Polymorphism and polyamorphism in bilayer water confined to slit nanopore under high pressure

(2012) J. Bai et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Density, structure, and dynamics of water: The effect of van der Waals interactions

(2011) Jue Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initiorandom structure searching

(2011) Chris J Pickard et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

The polymorphism of ice: five unresolved questions

(2011) Christoph G. Salzmann et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Adsorption and diffusion of water on graphene from first principles

(2011) Jie Ma et al.   PHYSICAL REVIEW B

Van der Waals density functionals applied to solids

(2011) Jiří Klimeš et al.   PHYSICAL REVIEW B

Hydrogen Bonds and van der Waals Forces in Ice at Ambient and High Pressures

(2011) Biswajit Santra et al.   PHYSICAL REVIEW LETTERS

c(2×2)Water-Hydroxyl Layer on Cu(110): A Wetting Layer Stabilized by Bjerrum Defects

(2011) Matthew Forster et al.   PHYSICAL REVIEW LETTERS

The anomalously high melting temperature of bilayer ice

(2010) Noah Kastelowitz et al.   JOURNAL OF CHEMICAL PHYSICS

Liquid to quasicrystal transition in bilayer water

(2010) Jessica C. Johnston et al.   JOURNAL OF CHEMICAL PHYSICS

Phase transitions in confined water nanofilms

(2010) Sungho Han et al.   Nature Physics

Quantum Nature of the Proton in Water-Hydroxyl Overlayers on Metal Surfaces

(2010) Xin-Zheng Li et al.   PHYSICAL REVIEW LETTERS

Pentagons and Heptagons in the First Water Layer on Pt(111)

(2010) S. Nie et al.   PHYSICAL REVIEW LETTERS

Guest-free monolayer clathrate and its coexistence with two-dimensional high-density ice

(2010) J. Bai et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Graphene Visualizes the First Water Adlayers on Mica at Ambient Conditions

(2010) K. Xu et al.   SCIENCE

Chemical accuracy for the van der Waals density functional

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

A one-dimensional ice structure built from pentagons

(2009) Javier Carrasco et al.   NATURE MATERIALS

Phase Transitions Induced by Nanoconfinement in Liquid Water

(2009) Nicolas Giovambattista et al.   PHYSICAL REVIEW LETTERS

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

What ice can teach us about water interactions: a critical comparison of the performance of different water models

(2008) C. Vega et al.   FARADAY DISCUSSIONS