Members

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Former Members

  • Dr. Alexander Zech
    Development of FDET based methods for exited states (PhD project, Oct. 2014-Dec. 2019 - now at University of California Berkeley)
  • Dr. Marie Humbert-Droz
    (a) Dependence of the FDET results on the choice of the frozen electron density (Master project, Spring 2012)
    (b) Excited states of chromophores in hydrogen-bonded clusters (PhD project, Jan. 2013 - Jul. 2017, now at Stanford University)
  • Dr. Andrey Laktionov
    simulating solvent effects on electronic properties (Dec. 2014 - June 2016)
  • Dr. Sapana Shedge
    simulating UV/Vis spectra in liquids and in biological environments (COST fellow, Sep. 2012 - Sep. 2014)
  • Xiuwen Zhou
    modelling chromophores in liquids and in porous solids (Ph.D. project July 2010 - Jun. 2014, now at Univerity of Queensland, Brisbane, Australia)
  • Dr. Lyuben Zhechkov
    Development of robust methods for generating frozen density for FDET based multi-level simulations (long-term visitor from Jacobs University Bremen (Germany), Nov. 2013 - May 2014)
  • Piotr de Silva
    Construction of reference non-additive kinetic potentials of FDET and development of density based bonding descriptors (SEED)
    (exchange PhD student from Jagiellonian University, Cracow, Poland, May 2011 - Oct. 2013, now at Technical University of Denmark)
  • Nirmal Ram
    modelling hydrogen-bonded materials (Fellow of the "Bourse de la Confederation" Sep. 2012 - Sep. 2014)
  • Cesar Beuchat
    electronic properties of ligands of rare-earth centers in liquid cristals (Ph.D. project co-directed with Prof. L. Gagliardi 2010 - 2013)
  • Giovanni LiManni
    (Ph.D. project co-directed with Prof. L. Gagliardi 2010-2013)
  • Jakub Kaminski
    (a) applications of subsystem forrmulations of density functional theory to study energetics of non-covalently bound intermolecular complexes
    (b) applications of the orbital-free embedding formalism to study electronic structure of embedded molecules
    (c) approximations to the bi-functional of the non-additive kinetic energy
    (d) combination of statistical theory of liquids with orbital-free embedding for multi-scale modelling of solvatochromism
    (Ph.D. project 2006 - 2010)
  • Georgios Fradelos
    (a) the effect of hydrogen-bonded environment on vertical excitation energies in chromophores
    (b) magnetic properties of embedded radical molecules
    (Ph.D. project Nov 2007 - Sept. 2011)
  • Dr. Shampa Bhattacharyya
    (long term visitor, Oct. 2006 - May 2008)
  • Yves Bernard
    kinetic energy in four-electron systems (Master project, spring 2006)
  • Marcin Dulak
    (a) development, testing, and applications of the new computer implementation of the orbital-free embedding formalism (program deMon2K-KSCED)
    (b) applications of the Kohn-Sham method to study vibrational properties of organic molecules in gas- and condensed phases
    (Ph.D. project, Apr. 2002 - Apr. 2006, moved to Technical University of Denmark)
  • Dr. Rouslan Kevorkiants
    applications of the orbital-free embedding formalism to study potential energy surfaces for encapsulated molecules
    (post-doctoral fellowship within the European COST project founded by Swiss OFES, Oct. 2004 - Oct. 2005, moved to ENSCM)
  • Fabien Tran
    (a) development of new approximations to the kinetic energy functional
    (b) application of the subsystem based formalism in DFT to weakly bound intermolecular complexes
    (Ph.D. project, 2000 - 2005, moved to Technical University Vienna)
  • Delphine Bas
    VCD spectra of the helicene molecule(part of a Ph.D. project, May 2001 - Jul. 2005)
  • Waldemar Szczepanik
    Encapsulated transition metals and metal clusters(exchange Ph.D. student from Jagiellonian University, Cracow, Poland, Oct. 2005- Apr. 2006)
  • Monica Leopoldini
    Spin-state of the transition-metal containing center in the Nitrate Reductase enzyme(exchange Ph.D. student from University of Calabria, Cosenza, Italy, autumn 2004)
  • Juan Maria Garcia Lastra
    optical properties of transition-metal impurities in solids(exchange Ph.D. student from University of Cantabria, Santander, Spain, summer 2003)