Background and activities
Scientific, academic and artistic work
A selection of recent journal publications, artistic productions, books, including book and report excerpts. See all publications in the database
- (2017) Size and shape effects on the thermodynamic properties of nanoscale volumes of water. Physical Chemistry, Chemical Physics - PCCP. vol. 19 (13).
- (2017) Translational and Rotational Motion of C8 Aromatics Adsorbed in Isotropic Porous Media (MOF-5): NMR Studies and MD Simulations. Journal of Physical Chemistry C. vol. 121 (28).
- (2016) High-throughput computational screening of nanoporous adsorbents for CO 2 capture from natural gas. Molecular Systems Design & Engineering. vol. 1.
- (2016) Computing properties of the hydrogen dissociation reaction in and away from equilibrium. Molecular Simulation. vol. 42 (16).
- (2015) Nanoporous materials can tune the critical point of a pure substance. Angewandte Chemie International Edition. vol. 54 (48).
- (2015) Evaluating adsorbed-phase activity coefficient models using a 2D-lattice model. Molecular Simulation. vol. 41 (15).
- (2015) Cooperative insertion of CO2 in diamine-appended metal-organic frameworks. Nature. vol. 519 (7543).
- (2015) What Are the Best Materials To Separate a Xenon/Krypton Mixture?. Chemistry of Materials. vol. 27 (12).
- (2015) CO2 induced phase transitions in diamine-appended metal-organic frameworks. Chemical Science. vol. 6 (9).
- (2014) Partial molar enthalpies and reaction enthalpies from equilibrium molecular dynamics simulation. Journal of Chemical Physics. vol. 141 (14).
- (2013) Kirkwood-Buff Integrals for Finite Volumes. Journal of Physical Chemistry Letters. vol. 4 (2).
- (2012) Fick Diffusion Coefficients in Ternary Liquid Systems from Equilibrium Molecular Dynamics Simulations. Industrial & Engineering Chemistry Research. vol. 51 (30).
- (2012) Assessing the coupled heat and mass transport of hydrogen through a palladium membrane. Journal of Membrane Science. vol. 394-395.
- (2011) External Surface Adsorption on Silicalite-1 Zeolite Studied by Molecular Simulation. Journal of Physical Chemistry C. vol. 115 (31).
- (2011) Calculating Thermodynamic Properties from Fluctuations at Small Scales. Journal of Physical Chemistry B. vol. 115 (37).