Her scientific interests lie mostly in Adsorption, Zeolite, Metal-organic framework, Thermodynamics and Molecule. She has included themes like Inorganic chemistry, Alkane, Methane, Nanoporous and Carbon dioxide in her Adsorption study. Her study in Zeolite is interdisciplinary in nature, drawing from both Force field and Sodium.
Her Metal-organic framework research incorporates elements of Cyclohexane and Benzene. The study incorporates disciplines such as Molecular simulation, Molecular dynamics, Sorption and Physical chemistry in addition to Thermodynamics. Her study looks at the relationship between Molecule and topics such as Chemical physics, which overlap with Work, Nanotechnology and Computational chemistry.
Sofia Calero mostly deals with Adsorption, Zeolite, Metal-organic framework, Molecule and Thermodynamics. Her studies deal with areas such as Inorganic chemistry, Computational chemistry, Chemical physics and Methane as well as Adsorption. The Chemical physics study combines topics in areas such as Work, Nanoporous, Nanotechnology, Molecular dynamics and Porous medium.
Her work in Zeolite covers topics such as Molecular simulation which are related to areas like Preferential adsorption. Sofia Calero interconnects Chromatography and Metal in the investigation of issues within Metal-organic framework. Her Thermodynamics study incorporates themes from Saturation, Dipole, Canonical ensemble and Sorption.
Sofia Calero mainly focuses on Adsorption, Metal-organic framework, Molecule, Zeolite and Chemical physics. She studies Desorption, a branch of Adsorption. Her work deals with themes such as High-performance liquid chromatography, Chromatography, Selectivity and Enantiomer, which intersect with Metal-organic framework.
Sofia Calero has researched Molecule in several fields, including Lattice, Counterion, Sodium and Aluminium. Her biological study spans a wide range of topics, including Propane, Topology, Binding energy and Double bond. Her Chemical physics research is multidisciplinary, relying on both Ab initio, Infrared spectroscopy, Raman spectroscopy and Molecular dynamics.
Her main research concerns Adsorption, Metal-organic framework, Porous medium, Zeolite and Enantioselective synthesis. Her Adsorption research includes themes of Magazine, Chemical substance and Monoclinic crystal system. Her Metal-organic framework study combines topics in areas such as Chemical reaction, Boiling point, Acetylene, Molecule and Methane.
Her Porous medium research includes elements of Chemical physics, Hydrogen, Extraction and Deuterium. Her studies in Zeolite integrate themes in fields like Molecular sieve, Propane, Topology, Binding energy and Double bond. Her Enantioselective synthesis research incorporates themes from High-performance liquid chromatography, Chromatography and Enantiomer.
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RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials
David Dubbeldam;Sofía Calero;Donald E. Ellis;Randall Q. Snurr.
Molecular Simulation (2016)
United Atom Force Field for Alkanes in Nanoporous Materials
D. Dubbeldam;Sofia Calero;T. J.H. Vlugt;R. Krishna.
Journal of Physical Chemistry B (2004)
Understanding the role of sodium during adsorption: a force field for alkanes in sodium-exchanged faujasites.
Sofía Calero;David Dubbeldam;Rajamani Krishna;Berend Smit.
Journal of the American Chemical Society (2004)
Entropy effects during sorption of alkanes in zeolites
Rajamani Krishna;Berend Smit;Sofia Calero.
Chemical Society Reviews (2002)
Computing the Heat of Adsorption using Molecular Simulations: The Effect of Strong Coulombic Interactions
T. J. H. Vlugt;E. García-Pérez;D. Dubbeldam;S. Ban.
Journal of Chemical Theory and Computation (2008)
Transferable Force Field for Carbon Dioxide Adsorption in Zeolites
Almudena García-Sánchez;Conchi O. Ania;José B. Parra;David Dubbeldam.
Journal of Physical Chemistry C (2009)
Force field parametrization through fitting on inflection points in isotherms.
D. Dubbeldam;Sofia Calero;T. J.H. Vlugt;R. Krishna.
Physical Review Letters (2004)
Understanding Water Adsorption in Cu−BTC Metal−Organic Frameworks
Juan Manuel Castillo;Thijs J. H. Vlugt;Sofía Calero.
Journal of Physical Chemistry C (2008)
A computational study of CO2, N2, and CH4 adsorption in zeolites
E. García-Pérez;J. B. Parra;C. O. Ania;A. García-Sánchez.
Adsorption-journal of The International Adsorption Society (2007)
Functionalisation of MOF open metal sites with pendant amines for CO2 capture
Carmen Montoro;Elena García;Sofía Calero;María A. Pérez-Fernández.
Journal of Materials Chemistry (2012)
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