Thermally-nucleated self-assembly of water and alcohol into stable structures at hydrophobic interfaces

Structure and Dynamics of Confined Alcohol–Water Mixtures

(2016) Pantelis Bampoulis et al.   ACS Nano

Comparing molecules and solids across structural and alchemical space

(2016) Sandip De et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Visualising the molecular alteration of the calcite (104) – water interface by sodium nitrate

(2016) Sascha Hofmann et al.   Scientific Reports

Metastable Nanobubbles at the Solid–Liquid Interface Due to Contact Angle Hysteresis

(2015) Takashi Nishiyama et al.   LANGMUIR

Square ice in graphene nanocapillaries

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

Stiffness and evolution of interfacial micropancakes revealed by AFM quantitative nanomechanical imaging

(2015) Binyu Zhao et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Atomic force microscopy study of nitrogen molecule self-assembly at the HOPG–water interface

(2014) Yi-Hsien Lu et al.   APPLIED SURFACE SCIENCE

Desorption Kinetics of Methanol, Ethanol, and Water from Graphene

(2014) R. Scott Smith et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Local Structures of Methanol–Water Binary Solutions Studied by Soft X-ray Absorption Spectroscopy

(2014) Masanari Nagasaka et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Water-induced correlation between single ions imaged at the solid–liquid interface

(2014) Maria Ricci et al.   Nature Communications

Direct experimental observation of stacking fault scattering in highly oriented pyrolytic graphite meso-structures

(2014) E. Koren et al.   Nature Communications

Interface-Induced Ordering of Gas Molecules Confined in a Small Space

(2014) Yi-Hsien Lu et al.   Scientific Reports

i-PI: A Python interface for ab initio path integral molecular dynamics simulations

(2013) Michele Ceriotti et al.   COMPUTER PHYSICS COMMUNICATIONS

Concentration-Dependent Supramolecular Engineering of Hydrogen-Bonded Nanostructures at Surfaces: Predicting Self-Assembly in 2D

(2013) Artur Ciesielski et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Direct Visualization of Single Ions in the Stern Layer of Calcite

(2013) Maria Ricci et al.   LANGMUIR

On representing chemical environments

(2013) Albert P. Bartók et al.   PHYSICAL REVIEW B

Anharmonicity, solvation forces, and resolution in atomic force microscopy at the solid-liquid interface

(2013) Kislon Voïtchovsky   PHYSICAL REVIEW E

Anomalous Anisotropic Diffusion Dynamics of Hydration Water at Lipid Membranes

(2013) Yann von Hansen et al.   PHYSICAL REVIEW LETTERS

A rational design of cosolvent exfoliation of layered materials by directly probing liquid–solid interaction

(2013) Udayabagya Halim et al.   Nature Communications

cp2k: atomistic simulations of condensed matter systems

(2013) Jürg Hutter et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Ice Formation via Deposition Mode Nucleation on Bare and Alcohol-Covered Graphite Surfaces

(2012) Xiangrui Kong et al.   Journal of Physical Chemistry C

Water Desalination across Nanoporous Graphene

(2012) David Cohen-Tanugi et al.   NANO LETTERS

Moiré pattern induced by the electronic coupling between 1-octanol self-assembled monolayers and graphite surface

(2012) Fabien Silly   NANOTECHNOLOGY

A molecular perspective of water at metal interfaces

(2012) Javier Carrasco et al.   NATURE MATERIALS

Using sketch-map coordinates to analyze and bias molecular dynamics simulations

(2012) G. A. Tribello et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

A flexible model for water based on TIP4P/2005

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

Water Dynamics at Interfaces and Solutes: Disentangling Free Energy and Diffusivity Contributions

(2011) Felix Sedlmeier et al.   JOURNAL OF STATISTICAL PHYSICS

On the hydrogen bond networks in the water–methanol mixtures: topology, percolation and small-world

(2011) Juliana Angeiras Batista da Silva et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Simplifying the representation of complex free-energy landscapes using sketch-map

(2011) Michele Ceriotti et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Graphene support for enhanced electrocatalytic activity of Pd for alcohol oxidation

(2011) Ravindra Nath Singh et al.   Catalysis Science & Technology

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Direct mapping of the solid–liquid adhesion energy with subnanometre resolution

(2010) Kislon Voïtchovsky et al.   Nature Nanotechnology

Optimized Tersoff and Brenner empirical potential parameters for lattice dynamics and phonon thermal transport in carbon nanotubes and graphene

(2010) L. Lindsay et al.   PHYSICAL REVIEW B

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

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

Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions

(2009) Jochen Schmidt et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Controlled ionic condensation at the surface of a native extremophilemembrane

(2009) Sonia Antoranz Contera et al.   Nanoscale

Ordered water structure at hydrophobic graphite interfaces observed by 4D, ultrafast electron crystallography

(2009) D.-S. Yang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Clustering Dynamics in Water/Methanol Mixtures: A Nuclear Magnetic Resonance Study at 205 K

(2008) Carmelo Corsaro et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Water–methanol mixtures: topology of hydrogen bonded network

(2008) Imre Bakó et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS