University of Geneva
Department of Physical Chemistry
30, quai Ernest-Ansermet
CH-1211 Geneva 4, Switzerland
Tel. (0041)22-379-6101; Fax (0041)22-379-6518
e-mail:Tomasz.Wesolowski@unige.ch
Research:
Theoretical Chemistry: density functional theory
* subsystem formulation of density functional theory (ground state)
* subsystem formulation of density functional theory (excited states)
* density functional for the kinetic energy
, * solvatochromism, * optical centers in solids, * IR, Raman and VCD spectra of organic molecules, * non-covalently bound intermolecular complexes, * guest molecules in porous solids, * enzymatic reactions,
For more details, see my recent
publications and/or talks.Events:
Piotr de Silva got the second-best oral presentation prize in Computational Chemistry at the Fall Meeting of Swiss Chemical Society, Zurich, Sept. 13, 2012. Congratulations!
Unravelling the electronic structure of molecules with density-only based detectors, P. De Silva, J. Korchowiec, and T.A. Wesolowski
Teaching:
CHIMIE PHYSIQUE II (CHIMIE QUANTIQUE) (second year).
COMPUTATIONAL CHEMISTRY: Methods and Applications (fourth year).
Density Functional Theory for Chemistry Students. Ecole Politechnique Fédérale de Lausanne, summer semester 2013
Archiv.
Team members:
Giovanni LiManni: Embedding a multiconfigurational wave-functtion in a frozen density environment: implementation and application (Ph.D. project co-directed with Prof. L. Gagliardi since January 2010)
Cesar Beuchat: (Ph.D. project co-directed with Prof. L. Gagliardi since January 2010)
Xiuwen Zhou: modelling chromophores in liquids and in porous solids (Ph.D. project since July 2010)
Piotr de Silva : a) Development of partitioning schemes b) Applications of Frozen Density Embedding Theory based methods (exchange PhD student from Jagiellonian University, Cracow, Poland, May. 2011- May 2013).
Marie Humbert-Droz: Dependence of the FDET results on the choice of the frozen electron density (Master project, Spring 2012).
Nirmal Ram: modelling hydrogen-bonded materials (Fellow of the "Bouurse de la Confederation" since Seopt 2012)
Interested in joining the team as a Ph.D. student? Contact me directly by e-mail.
Former team members and long-term visitors:
Jakub Kaminski: (now at CalTech) (i) applications of subsystem forrmulations of density functional theory to study energetics of non-covalently bound intermolecular complexes, (ii) applications of the orbital-free embedding formalism to study electronic structure of embedded molecules, (iii) approximations to the bi-functional of the non-additive kinetic energy, (iv) combination of statistical theory of liquids with orbital-free embedding for multi-scale modelling of solvatochromism. (Ph.D. project 2006-2010)
Georgios Fradelos : orbital-free embedding based computer simulations of electronic structure in condensed phase: 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: visitor (Octobre 2006 - May 2008)
Yves Bernard: Kinetic energy in four-electron systems: (Master project, spring 2006).
Marcin Dulak: (now at Technical University of Denmark): (i) development, testing, and applications of the new computer implementation of the orbital-free embedding formalism (program deMon2K-KSCED), (ii) applications of the Kohn-Sham method to study vibrational properties of organic molecules in gas- and condensed phases. (Ph.D. project, April 2002 - April 2006).
Dr. Rouslan Kevorkiants: (now at Ecole Normale Superieure de Chimie Montpelier): 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).
Fabien Tran: (now at Technical University Vienna): development of new approximations to the kinetic energy functional, application of the subsystem based formalism in DFT to weakly bound intermolecular complexes (Ph.D. project, 2000-2005).
Delphine Bas : VCD spectra of the helicene molecule (part of a Ph.D. project, May 2001-July 2005).
Waldemar Szczepanik: Encapsulated transition metals and metal clusters (exchange PhD student from Jagiellonian University, Cracow, Poland, Oct. 2005- April 2006).
Monica Leopoldini: Spin-state of the transition-metal containing center in the Nitrate Reductase enzyme (exchange PhD student from University of Calabria, Cosenza, Italy, automne 2004).
Juan Maria Garcia Lastra : optical properties of transition-metal impurities in solids (exchange PhD student from University of Cantabria, Santander, Spain, summer 2003).
Past events:
Orbital-Free Density Functional Theory, and its Applications to Large-Scale Materials Simulations (Y.A. Wang, C.J. Garcia-Cervera, T.A. Wesolowski, J.D. Gale, organizers)
Symposium at: The 2010 International Chemical Congress of Pacific Basin Societies , 15-20 December, 2010, Honolulu, Hawaii, USA
Orbital-Free Density Functional Theory, 23-24 July, 2008, Vancouver, Canada
Symposium at the: 6th Congress of the International Society for Theoretical Chemical Physics (ISTCP-VI) , July 19-24, 2008, Vancouver, Canada
Explicit density functional of the kinetic energy in computer simulations at atomistic level.
Symposium at the: International Conference of Computational Methods in Sciences and Engineering, Loutraki, Korinthos, Greece, 21-26 October 2005
DFT2005, Sept. 11-15, 2005, Geneva (Switzerland) Computer modelling of atoms, molecules, and materials using approximate functionals of the kinetic energy, 31 July - 2 August, 2002, CECAM, Lyon, France Third International Workshop of deMon developers, 2-6 April 2002, Geneva, Switzerland
Internal: (restricted access)
Transfer (I)
Transfer (II)
Trial Recent Advances in Orbital-Free Density Functional Theory Y.A. Wang and T.A. Wesolowski Eds., World Scientific, 2012
If you have any questions, you can mail me at Tomasz.Wesolowski@unige.ch.
Write in Polish, English, German, French, or Russian. Response will be in Polish or English.