Background and activities
Scientific, academic and artistic work
Displaying a selection of activities. See all publications in the database
Journal publications
- (2017) Rare event simulations reveal subtle key steps in aqueous silicate condensation. Physical Chemistry, Chemical Physics - PCCP. vol. 19.
- (2017) Thermodynamic Properties of Hydrogen Dissociation Reaction from the Small System Method and Reactive Force Field ReaxFF. Chemical Physics Letters. vol. 672.
- (2016) Chemically accurate energy barriers of small gas molecules in through hexagonal water rings. Physical Chemistry, Chemical Physics - PCCP. vol. 18.
- (2016) Note: A new truncation correction for the configurational temperature extends its applicability to interaction potentials with a discontinuous force. Journal of Chemical Physics. vol. 144.
- (2016) Heat transport through a solid-solid junction: the interface as an autonomous thermodynamic system. Physical Chemistry, Chemical Physics - PCCP. vol. 18 (20).
- (2016) Mechanism of Initial Step of Germanosilicate Formation in Solution: a first-principles molecular dynamics study. Physical Chemistry, Chemical Physics - PCCP. vol. 18.
- (2016) Coherent description of transport across the water interface: From nanodroplets to climate models. Physical review. E. vol. 39.
- (2015) Effects of Wet Torrefaction on Pyrolysis of Woody Biomass Fuels. Energy. vol. 88.
- (2015) Finite-size and truncation effects for microscopic expressions for the temperature at equilibrium and nonequilibrium. Journal of Chemical Physics. vol. 143 (11).
- (2015) Graphene coatings for chemotherapy: avoiding silver-mediated degradation. 2D Materials. vol. 2 (2).
- (2015) Density Functional Theory Study on the Interactions of Metal Ions with Long Chain Deprotonated Carboxylic Acids. Journal of Physical Chemistry A. vol. 119 (40).
- (2015) Ab Initio Molecular Dynamics Study on the Interactions between Carboxylate Ions and Metal Ions in Water. Journal of Physical Chemistry B. vol. 119 (33).
- (2015) A test on reactive force fields for the study of silica dimerization reactions. Journal of Chemical Physics. vol. 143:184113 (18).
- (2015) Aromatic gain in a supramolecular polymer. Angewandte Chemie International Edition. vol. 54 (36).
- (2015) Calculation of the chemical potential and the activity coefficient of two layers of CO2 adsorbed on a graphite surface. Physical Chemistry, Chemical Physics - PCCP. vol. 17 (2).
- (2015) Back cover Phys. Chem. Chem. Phys., 2015,17, 22455-22456. Physical Chemistry, Chemical Physics - PCCP.
- (2015) The role of a structure directing agent tetramethylammonium template in the initial steps of silicate oligomerization in aqueous solution. Physical Chemistry, Chemical Physics - PCCP. vol. 17 (34).
- (2015) A procedure to find thermodynamic equilibrium constants for CO2 and CH4 adsorption on activated carbon. Physical Chemistry, Chemical Physics - PCCP. vol. 17 (12).
- (2015) Simulation of Pore Width and Pore Charge Effects on Selectivities of CO2 vs. H2 from a Syngas-like Mixture in Carbon Mesopores. Energy Procedia. vol. 64.
- (2015) Low barriers for hydrogen diffusion in sII clathrate. Physical Chemistry, Chemical Physics - PCCP. vol. 17 (21).
- (2015) Influence of Curvature on the Transfer Coefficients for Evaporation and Condensation of Lennard-Jones Fluid from Square-Gradient Theory and Nonequilibrium Molecular Dynamics. Journal of Physical Chemistry C. vol. 119 (15).
- (2015) Heat and mass transfer across interfaces in complex nanogeometries. Physical Review Letters. vol. 114 (6).
- (2015) Mechanical instability of monocrystalline and polycrystalline methane hydrates. Nature Communications. vol. 6.
- (2014) Bridging scales with thermodynamics: From nano to macro. Advances in Natural Sciences: Nanoscience and Nanotechnology. vol. 5 (2).
- (2014) Non-isothermal pyrolysis of torrefied stump - A comparative kinetic evaluation. Applied Energy. vol. 136.
- (2014) Thermodynamic Characterization Of Two Layers Of CO2 On A Graphite Surface. Chemical Physics Letters. vol. 612.
- (2014) Thermal conductivity of carbon dioxide from non-equilibrium molecular dynamics: a systematic study of several common force fields. Journal of Chemical Physics. vol. 141 (13).
- (2014) On the relation between the Langmuir and thermodynamic flux equations. Frontiers in Physics. vol. 36 (1).
- (2013) Clarifying the role of sodium in the silica oligomerization reaction. Physical Chemistry, Chemical Physics - PCCP. vol. 15 (4).
- (2013) SELECTIVITY AND SELF DIFFUSION OF CO2 AND H2 IN A MIXTURE ON A GRAPHITE SURFACE. Frontiers in Chemistry. vol. 1 (1).
Others
- (2015) Extrapolating the thermodynamic properties from nano to macro scale: Small System Method and molecular dynamic simulations. The 9th International Conference on Computational Physics (ICCP9) ; 2015-01-07 - 2015-01-11.
- (2015) Finding equilibrium constants for CO2 and CH4 adsorption on activated carbon. The 13th Joint European Thermodynamics Conference, JETC2015 ; Nancy. 2015-05-20 - 2015-05-22.
- (2015) Thermal Transport of Two Layers of Carbon Dioxide in a Carbon Membrane from Non-Equilibrium Molecular Dynamics. Nineteenth Symposium on Thermophysical Properties ; Boulder. 2015-06-21 - 2015-06-26.
- (2015) AN ATOMISTIC STRUCTURE OF CARBON MEMBRANES FROM GENETIC ALGORITHM AND REACTIVE FORCE FIELD STUDY. The 8th Trondheim CCS Conference ; 2015-06-16 - 2015-06-18.
- (2013) Non-isothermal pyrolysis of torrefied stump – a comparative kinetics evaluation. The 5th International Conference on Applied Energy ; Pretoria. 2013-07-01 - 2013-07-04.
- (2013) Simulating CO2 Adsorption And Diffusion On A Graphite Surface. JETC 2013 12th Joint European Thermodynamics Conference, Brescia, Italy ; 2013-07-01 - 2013-07-05.
- (2012) Time correlation functions for fluids in mesoscopic systems. XXIII Sitges Conference, Spain: Understanding and Managing Randomness in Physics, Chemistry and Biology ; 2012-06-03 - 2012-06-08.