Tomasz Adam Wesolowski

Ph.D. in Physics, University of Warsaw 


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 


Theoretical Chemistry:

* Frozen-Density Embedding Theory
* subsystem formulation of density functional theory (ground state)
* subsystem formulation of density functional theory (excited states)
* density functional for the kinetic energy

Computational Chemistry: Computer Modelling and Simulations of polyatomic systems at quantum mechanical level 

* multilevel modelling, * 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, 

Research Highlights 

For more details, see my recent publications and/or talks.



COMPUTATIONAL CHEMISTRY: Methods and Applications (fourth year). 


Team members:

Dr. Cristina Gonzalez Espinoza: Development of FDET based methods (Nov. 2018). 

Mingxue Fu : Development and applications of FDET based methods (Nov. 2018). 

Yann Gimbal-Zofka : Development and applications of FDET based computational methods (PhD project, Since May 2018). 

Elias Polak: various aspects of mathematical Fundations of Density Functional Theory (MSc project since Sept. 2017, PhD project since Oct. 2018) 

Niccolo Ricardi: Advanced applications of Frozen-Density Embedding Theory based methods (PhD project since Sept. 2017) 

Interested in joining the team as a Ph.D. student? Contact me directly by e-mail. 

Former team members and long-term visitors:

Alexander Zech: Development of FDET based methods for exited states (PhD project,  Oct. 2014-Dec. 2019 - now at University of California Berkeley).  

Matheu Perico: Basis set dependence of excitation energise from FDET (MSc project 2019). 

Marie Humbert-Droz: Dependence of the FDET results on the choice of the frozen electron density (Master project, Spring 2012); Excited states of chromophores in hydrogen-bonded clusters (PhD project, Jan. 2013-July 2017 - Now at Stanford University). 

Mojdeh Banafsheh: analytical solutions of FDET equations and improvements of approximations to the density functional of the embedding potential (PhD project since April. 2015) 

Axel Castillo: Modeling photophysical and photochemical processes (MSc project 2015/16) 

Emilie Chalaye :Applications of FDET based methods (PhD project, since Aug. 2014) 

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, Sept. 2012 - Sept 2014) 

Xiuwen Zhou: modelling chromophores in liquids and in porous solids (Ph.D. project July 2010 June 2014 (now at Univerity of Quinsland, 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 : a) Construction of reference non-additive kinetic potentials of FDET, b) Development of density based bonding descriptors (SEED) (exchange PhD student from Jagiellonian University, Cracow, Poland, May. 2011- Oct. 2013). (Now Faculty at Technical University of Denemark ), 

Nirmal Ram: modelling hydrogen-bonded materials (Fellow of the "Bourse de la Confederation" Sept. 2012 - Sept. 2014) 

Cesar Beuchat: (moved to University of Geneva, Dept. Organic Chemistry ), electronic properties of ligands of rare-earth centers in liquid cristals, Ph.D. project co-directed with Prof. L. Gagliardi 2010-2013) 

Giovanni LiManni: (moved to University of Minnesota) (Ph.D. project co-directed with Prof. L. Gagliardi 2010-2013) 

Jakub Kaminski: (moved to 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: (moved to 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: (moved to 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: (moved to 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). (Now Faculty at Technical University of Denemark ), 

Past events:

2019 Spring Meeting of the Swiss Association of Computational Chemists (SACC), Geneva, Feb. 14, 2019 , SACC2019_program 

"Embedding Symposium" at the 9th Congress of International Society of Theoretical Chemical Physics, 17-22 July 2016, Grand Forks, North Dakota, USA 

CECAM Workshop: Density-based embedding for multiscale simulations, 24-27 March 2014, Lausanne, Switzerland 

Oct. 2013, The Royal Swedish Academy of Sciences awarded Martin Karplus, Michael Levitt, and Arieh Warshel Nobel Prize in Chemistry: "for the development of multiscale models for complex chemical systems"

Summer School on Theoretical Spectroscopy: CODECS Summer School, 26-31 August 2013, Geneva, Switzerland 

Feb. 2013, publication of the book: Recent Progress in Orbital-Free Density Functional Theory (Recent Advances in Computational Chemistry) edited by T.A. Wesolowski and Y.A. Wang 

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

, 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 

If you have any questions, you can mail me at 

Write in Polish, English, German, French, or Russian. Response will be in Polish or English.