Hydrogen bonding of water confined in zeolites and their zeolitic imidazolate framework counterparts

Effect of the Confinement and Presence of Cations on Hydrogen Bonding of Water in LTA-Type Zeolite

(2014) S. Calero et al.   Journal of Physical Chemistry C

Size effects on water adsorbed on hydrophobic probes at the nanometric scale

(2013) C. Calero et al.   JOURNAL OF CHEMICAL PHYSICS

On the inner workings of Monte Carlo codes

(2013) David Dubbeldam et al.   MOLECULAR SIMULATION

Water adsorption in hydrophilic zeolites: experiment and simulation

(2013) Juan Manuel Castillo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

What makes zeolitic imidazolate frameworks hydrophobic or hydrophilic? The impact of geometry and functionalization on water adsorption

(2013) Aurélie U. Ortiz et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Toward a Transferable Set of Charges to Model Zeolitic Imidazolate Frameworks: Combined Experimental–Theoretical Research

(2012) Juan José Gutiérrez Sevillano et al.   Journal of Physical Chemistry C

Structure and dynamics of water confined in silica nanopores

(2011) Anatoli A. Milischuk et al.   JOURNAL OF CHEMICAL PHYSICS

Density dependence of hydrogen bonding and the translational-orientational structural order in supercritical water: A molecular dynamics study

(2011) Haibo Ma et al.   JOURNAL OF CHEMICAL PHYSICS

Algorithms and tools for high-throughput geometry-based analysis of crystalline porous materials

(2011) Thomas F. Willems et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Zeolitic imidazole frameworks: structural and energetics trends compared with their zeolite analogues

(2009) Dewi W. Lewis et al.   CRYSTENGCOMM

Molecular dynamics simulations of water confined in graphene nanochannels: From ambient to supercritical environments

(2009) J. Martí et al.   JOURNAL OF MOLECULAR LIQUIDS

Transferable Force Field for Carbon Dioxide Adsorption in Zeolites

(2009) Almudena García-Sánchez et al.   Journal of Physical Chemistry C

Molecular dynamics simulation of water confined in a nanopore of amorphous silica

(2009) Qingyin Zhang et al.   MOLECULAR SIMULATION

Evaluation of various water models for simulation of adsorption in hydrophobic zeolites

(2009) J.M. Castillo et al.   MOLECULAR SIMULATION

Molecular dynamics simulations of supercritical water confined within a carbon-slit pore

(2009) J. Martí et al.   PHYSICAL REVIEW E

Water nanodroplets confined in zeolite pores

(2008) François-Xavier Coudert et al.   FARADAY DISCUSSIONS

Thermodynamics of water intrusion in nanoporous hydrophobic solids

(2008) Fabien Cailliez et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density and temperature effect on hydrogen-bonded clusters in water - MD simulation study

(2008) Dorota Swiatla-Wojcik et al.   Open Chemistry