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Journal of Chemical Theory and Computation
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May 6, 2026
From Ideal Models to Structural Ensembles: Predictive Realism for Molecular Simulation of Porous Materials
Sofia Calero
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
October 27, 2016
Highly Selective Zeolite Topologies for Flue Gas Separation
Paula Gómez-Álvarez, Sofia Calero
The Journal of Physical Chemistry. B
|
October 13, 2006
Evaluation of a new force field for describing the adsorption behavior of alkanes in various pure silica zeolites
Bei Liu, Berend Smit, Sofia Calero
Chemical Society Reviews
|
July 19, 2002
Entropy effects during sorption of alkanes in zeolites
Rajamani Krishna, Berend Smit, Sofia Calero
The Journal of Chemical Physics
|
November 19, 2005
A new insight on the structural changes of linear quadrupole liquids
María Cortada, Sofia Calero, Santiago Lago
Physical Chemistry Chemical Physics : PCCP
|
July 14, 2015
Separation of benzene from mixtures with water, methanol, ethanol, and acetone: highlighting hydrogen bonding and molecular clustering influences in CuBTC
Juan José Gutiérrez-Sevillano, Sofia Calero, Rajamani Krishna
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
April 20, 2018
Phase Transition Induced by Gas Adsorption in Metal-Organic Frameworks
Azahara Luna-Triguero, Jose Manuel Vicent-Luna, Sofia Calero
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
December 8, 2015
Aqueous Solutions of Ionic Liquids: Microscopic Assembly
Jose Manuel Vicent-Luna, David Dubbeldam, Paula Gómez-Álvarez, et al.
Physical Chemistry Chemical Physics : PCCP
|
November 29, 2008
Molecular simulations for adsorption and separation of natural gas in IRMOF-1 and Cu-BTC metal-organic frameworks
Ana Martín-Calvo, Elena García-Pérez, Juan Manuel Castillo, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
November 19, 2016
Cadmium-BINOL Metal-Organic Framework for the Separation of Alcohol Isomers
Rocio Bueno-Perez, Patrick J Merkling, Paula Gómez-Álvarez, et al.
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of 6
Search research articles
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Showing results (1-10 of 52) with videos related to
Sort By:
Page
of 6
Journal of Chemical Theory and Computation
|
May 6, 2026
From Ideal Models to Structural Ensembles: Predictive Realism for Molecular Simulation of Porous Materials
Sofia Calero
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
October 27, 2016
Highly Selective Zeolite Topologies for Flue Gas Separation
Paula Gómez-Álvarez, Sofia Calero
The Journal of Physical Chemistry. B
|
October 13, 2006
Evaluation of a new force field for describing the adsorption behavior of alkanes in various pure silica zeolites
Bei Liu, Berend Smit, Sofia Calero
Chemical Society Reviews
|
July 19, 2002
Entropy effects during sorption of alkanes in zeolites
Rajamani Krishna, Berend Smit, Sofia Calero
The Journal of Chemical Physics
|
November 19, 2005
A new insight on the structural changes of linear quadrupole liquids
María Cortada, Sofia Calero, Santiago Lago
Physical Chemistry Chemical Physics : PCCP
|
July 14, 2015
Separation of benzene from mixtures with water, methanol, ethanol, and acetone: highlighting hydrogen bonding and molecular clustering influences in CuBTC
Juan José Gutiérrez-Sevillano, Sofia Calero, Rajamani Krishna
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
April 20, 2018
Phase Transition Induced by Gas Adsorption in Metal-Organic Frameworks
Azahara Luna-Triguero, Jose Manuel Vicent-Luna, Sofia Calero
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
December 8, 2015
Aqueous Solutions of Ionic Liquids: Microscopic Assembly
Jose Manuel Vicent-Luna, David Dubbeldam, Paula Gómez-Álvarez, et al.
Physical Chemistry Chemical Physics : PCCP
|
November 29, 2008
Molecular simulations for adsorption and separation of natural gas in IRMOF-1 and Cu-BTC metal-organic frameworks
Ana Martín-Calvo, Elena García-Pérez, Juan Manuel Castillo, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
November 19, 2016
Cadmium-BINOL Metal-Organic Framework for the Separation of Alcohol Isomers
Rocio Bueno-Perez, Patrick J Merkling, Paula Gómez-Álvarez, et al.
Page
of 6