Masia's Research Homepage
July 2013 Presented, at the Telluride Science Research Center, the recent findings about the heterogenous spectral densities of the chromophores in the FMO light harvesting complex.
April 2013 First paper of the EASE project published on the Journal of Physical Chemistry B.
March 2013 Important paper about the estimation of condensed phase polarizabilities published on the Journal of Physical Chemistry A.
October 2012 First simulation study on a stereoselective chemical reaction at the condensed phase! Just published on Chemistry, European Journal.
July 2012 Visiting scholar at Boston University within the Marie Curie IOF fellowship scheme.
March 2012 The paper on Force Matching for rigid water is in the top 20 most downloaded articles of the Journal of Chemical Physics in February 2012 (see JCP top 20 most downloaded articles).
December 2011 Recipient of the UNESCO prize "Chemistry in South East Europe" for the UN International Year of Chemistry. For more information follow this link.
December 2011 Recipient of the Marie Curie IOF fellowship for a research project at Boston University and Frankfurt University.
November 2011 The proposal for a CECAM workshop entitled "Enhancing Organocatalysis by Joining Advanced Theoretical and Experimental Approaches" has been successfully funded. The workshop will take place in Lugan from the 13th to the 15th of June 2012. For more information follow this link.
October 2011 The PRACE Distributed European Computing Initiative (DECI-7) granted access a 12 month access to the Tier-1 supercomputing infrastructure for the project SCW, with 1410000 CPU core hours.
August 2011 Research visit to the Chemistry Department of the University of Strasbourg.
May 2011 Published article on JCTC "Estimation of Partial Charges in small Zeolite Imidazolate Frameworks from Density Functional Theory Calculations" as just accepted article. [DOI:10.1021/ct100685p].
May 2011 Published article on PCCP "A Molecular Dynamics Study and Molecular Level Explanation of Pressure Dependence of Ionic Conductivity of Potassium Chloride in Water" as ASAP article. [DOI:10.1039/c1cp00026h].
April 2011 Research visit to Atlantic Center for Atomistic Modelling (ACAM), Dublin.
February 2011 Published article on JACS "Aggregation-Induced Chemical Reactions: Acid Dissociation in Growing Water Clusters" as asap article [DOI:10.1021/ja1099209].
January 2011 The review paper on Polarizable Point Dipoles Method ranked third among the top 20 most downloaded articles of the Journal of Chemical Physics in December 2010 (see JCP top 20 most downloaded articles).
January 2011 Research visit to Barcelona.
January 2011 Recipient of the HPC-Europa 2 fellowship for a five weeks stay at the University of Barcelona.
January 2011 Submitted manuscript "A Molecular Dynamics Study and Molecular Level Explaination of Pressure Dependence of Ionic Conductivity of Potassium Chloride in Water." to PCCP.
December 2010 Started ISCRA project at CINECA: 700000 CPU hours on IBM-Power6 machine.
December 2010 Published review article on Polarizable Point Dipoles Method as cover article on the Journal of Chemical Physics (see Highlights).
December 2010 Manuscript "Improving the Force Matching Algorithm: Application to a Simple Point Charge Flexible Model of Water" published online on Computer Physics Communications.
November 2010 Submitted manuscript "Estimation of Partial Charges in ZIF-8 from Density Functional Theory Calculations." to JCTC.
November 2010 Submitted manuscript "Aggregation-Induced Chemical Reactions: Acid Dissociation in Growing Water Clusters" to JACS.
October 2010 Manuscript "Polarizable Point Dipoles Method for Classical Force Field Molecular Dynamics Simulations" accepted for publication in JCP.
July 2010 Submitted manuscript "Improving the Force Matching Algorithm: Application to a Simple Point Charge Flexible Model of Water" to Computer Physics Communications.
June 2010 Submitted manuscript "Polarizable Point Dipoles Method for Classical Force Field Molecular Dynamics Simulations" to JCP.
April 2010 Malay Rana has just joined the group as postdoctoral fellow. Welcome Malay!
February 2010 Started DEISA Extreme Computing Initiative project ORGCAT.
January 2010 Research visit to Barcelona.
December 2009 Submitted manuscript "Aqueous Halide Potentials from Force Matching of Car-Parrinello Data" to JCP.
November 2009 Approval of CECAM committee for workshop on "Advances in the Implementation of Polarizable Force Fields for Molecular Simulations" (see Highlights).
September 2009 Awarded 700 khours for the DECI-5 project ORGCAT by the Distributed European Infrastructure for Supercomputing Applications.
August 2009 Dr. Motoyuki Shiga has joined the group as visiting scientist. Welcome Motoyuki!
June 2009 Published paper "Aggregation-Induced Dissociation of HCl(H2O)4 below 1 K: the Smallest Droplet of Acid" on Science (see Highlights).
April 2009 Published paper "On Ion and Molecular Polarization of Halides in Water" on JCTC (see articles for details).
February 2009 Held PhD course on "An Introduction to Advanced Molecular Dynamics Techniques" at UPC (Barcelona - see courses for details).