Sofia Calero

Prof. Dr. Sofia Calero

orcid

Research Focus & Metrics

Academic Career Length

31Years (1996-Present)

(Calculated once Scilit publication data is synced: current year − year of first publication + 1)

Representative Publications

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26 February 2015 in Molecular Simulation
Verified
Journal Article
Open access
DDDavid Dubbeldam
David Dubbeldam
SCSofia Calero
Sofia Calero
DEDonald E. Ellis
Donald E. Ellis
RSRandall Snurr
Randall Snurr
A new software package, RASPA, for simulating adsorption and diffusion of molecules in flexible nanoporous materials is presented. The code implements the latest state-of-the-art algorithms for molecular dynamics and Monte Carlo (MC) in various ensembles including symplectic/measure-preserving integrators, Ewald summation, configurational-bias MC, continuous fractional component MC, reactive MC and Baker's minimisation. We show example applications of RASPA in computing coexistence properties, adsorption isotherms for single and multiple components, self- and collective diffusivities, reaction systems and visualisation. The software is released under the GNU General Public License.

23 July 2004 in The Journal of Physical Chemistry B
Verified
Journal Article
Closed access
DDD. Dubbeldam
D. Dubbeldam
SCSofia Calero
Sofia Calero
TVT. J. H. Vlugt
T. J. H. Vlugt
RKRajamani Krishna
Rajamani Krishna
TMT. L. M. Maesen
T. L. M. Maesen
BSB. Smit
B. Smit

19 August 2004 in Journal of the American Chemical Society
Verified
Journal Article
Closed access
SCSofia Calero
Sofia Calero
DDDavid Dubbeldam
David Dubbeldam
RKRajamani Krishna
Rajamani Krishna
BSBerend Smit
Berend Smit
TVThijs J. H. Vlugt
Thijs J. H. Vlugt
TMTheo L. M. Maesen
Theo L. M. Maesen

23 April 2009 in The Journal of Physical Chemistry C
Verified
Journal Article
Closed access
AGAlmudena García-Sánchez
Almudena García-Sánchez
CAConchi Ania
Conchi Ania
JPJosé B. Parra
José B. Parra
DDDavid Dubbeldam
David Dubbeldam
TVThijs J. H. Vlugt
Thijs J. H. Vlugt
SCSofia Calero
Sofia Calero

14 June 2008 in Journal of Chemical Theory and Computation
Verified
Journal Article
Closed access
TVThijs J.H. Vlugt
Thijs J.H. Vlugt
EGE. García-Pérez
E. García-Pérez
DDD. Dubbeldam
D. Dubbeldam
SBS. Ban
S. Ban
SCSofia Calero
Sofia Calero

19 September 2008 in The Journal of Physical Chemistry C
Verified
Journal Article
Closed access
JCJuan Manuel Castillo
Juan Manuel Castillo
TVThijs J. H. Vlugt
Thijs J. H. Vlugt
SCSofia Calero
Sofia Calero