List of publications
↪ Google Scholar profile of Tomasz A. Wesolowski
2022
Tomasz A. Wesolowski, J. Chem. Phys., (in press) 2022.
Niccolo Ricardi et al., J. Chem. Phys., (in press) 2022.
Hohenberg-Kohn Theorems as a basis for Multi-scale Simulations: Frozen-Density Embedding Theory
Tomasz A. Wesolowski, Multiscale Dynamics Simulations: Nano and Nano-bio Systems in Complex Environments, D.R. Salahub and D. Wei, The Royal Society of Chemistry, 2022, pp.227-309
Elias Polak et al., J. Chem. Phys. 156, 044103 (2022).
Quantifying Fluctuations of Average Solvent Environments for Embedding Calculations
Cristina E. Gonzalez-Espinoza et al., J. Chem. Theor. & Comput. 18 (2), 1072-1088 (2022).
2021
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
Eevgeny Epifanovsky et al., J. Chem. Phys. 155, 084801 (2021).
Reena Sen et al., J. Chem. Theor. & Comput. 17 (7), 4049-4062 (2021).
Mingxue Fu et al, J. Chem. Theor. & Comput. 17 (6), 3652-3665 (2021).
Frontiers in Multiscale Modelling of Photoreceptor Proteins
Maria-Andrea Mroginski et al., Photochemistry & Photobiology 97, 243-267 (2021).
2020
On the correlation potential in frozen-density embedding theory
Tomasz A. Wesolowski, J. Chem. Theor. & Comput. 16 (11), 6880-6885 (2020).
Embedding-theory-based simulations using experimental electron densities for the environment
Niccolo Ricardi et al., Acta Crystallographica - Foundation and Advances, A76, 571-579 (2020).
2019
The deconvolution analysis of ATR-FTIR spectra of diacetylene during UV exposure
Roberto D. Ortusoet et al., Spectrochimica Acta A, 219, 23-32 (2019).
Franziska E. Wolff et al., J. Phys. Chem. A 123, 4581-4587 (2019) .
OpenMolcas: From source code to insight
Ignacio F. Galvan et al., J. Chem. Theor. & Comput. 15 (11), 5925–5964 (2019).
Extension of Frozen-Density Embedding Theory for non-variational embedded wavefunctions
Alexander Zech et al., J. Chem. Phys. 150, 121101 (2019).
2018
Niccolo Ricardi et al., Phys. Chem. Chem. Phys. 20, 26053-26062 (2018).
Alexander Zech et al., J. Chem. Theor. & Comput. 14 (8), 4028–4040 (2018).
Size extensivity of elastic properties of alkane fragments
Milad Radiom et al., J. Mol. Modeling 24, 36 (2018).
Nonadditive kinetic potentials from inverted Kohn–Sham problem
Mojdeh Banafsheh et al., Int. J. Quantum Chem. 2018, 118:e25410.
2017
Stefan Prager et al., J. Chem. Theory and Comput. 13 (10), 4711-4725 (2017).
2016
Marie Humbert-Droz et al, Phys. Chem. Chem. Phys. 18, 29387-29394 (2016).
Andrey A. Laktionovn et al., Phys. Chem. Chem. Phys 18, 21069 (2016).
Looking for the Origin of Allosteric Cooperativity in Metallopolymers
Lucille Babel et al., Chemistry: A European Journal 22, 8113-8123 (2016).
Stefan Prager et al., J. Chem. Phys. 144, 204103 (2016).
Homogeneity properties of the embedding potential in Frozen-Density Embedding Theory
Alexander Zech et al., Molecular Physics 114, 1199-1206 (2016).
2015
Orthogonality of embedded wavefunctions for different states in Frozen-Density Embedding Theory
Alexander Zech et al., J. Chem. Phys. 143, 164106 (2015).
Kori Fujisawa et al., J. Am. Chem. Soc. 137, 11047-11056 (2015).
Frozen-density Embedding Strategy for Multilevel Simulations of Electronic Structure
Tomasz A. Wesolowski et al. , Chemical Reviews 115, 5891-5928 (2015).
Rigid Urea and Self-Healing Thiourea Ethanolamine Monolayers
Cristina Stefaniu et al. J. Am. Chem. Soc. 31, 1296-1302 (2015).
2014
Nonuniform Continuum Model for Solvatochromism Based on Frozen-Density Embedding Theory
Sapan V. Shedge et al., Chem. Phys. Chem. , 15 (15), 3291-3300 (2014).
Sapan V. Shedge et al. , Chimia Int. J. Chem. , 68 (9), 609-614 (2014).
Anion-π and Cation-π Interactions on the Same Surface
Kaori Fujisawa et al. , Angewandte Chemie Int. Ed. , 53 (42), 11266-11269 (2014).
Atomic shell structure from the Single-Exponential Decay Detector
Piotr De Silva et al., J. Chem. Phys 140, 164301 (2014).
Embedding potentials for excited states of embedded species
Tomasz A. Wesolowski, J. Chem. Phys 140, 18A530 (2014).
Spectral Tuning of Rhodopsin and Visual Cone Pigments
Xiuwen Zhou et al., J. Am. Chem. Soc. 136 (7), 2723-2726 (2014).
2013
Marie Humbert-Droz et al. , Theor. Chem. Accounts (feature article) 133, 1405 (2013).
Piotr de Silva et al. , CHIMIA, 67 (4), 253-256 (2013).
Recent Progress in Orbital-free Density Functional Theory
Tomasz A. Wesolowski et al. , Recent Advances in Computational Chemistry 6, World Scientific, pp. 275-295 (2013).
Tomasz A. Wesolowski et al. , Recent Progress in Orbital-free Density Functional Theory (Recent Advances in Computational Chemistry 6), World Scientific, pp. 275-295 (2013).
Semilocal approximations for the kinetic energy
Fabien Tran et al., Recent Progress in Orbital-free Density Functional Theory (Recent Advances in Computational Chemistry 6), World Scientific, pp. 429-442 (2013).
First-Principles Simulation of Absorption Bands of Fluorenone in Zeolite L
Xiuwen Zhou et al. , Phys. Chem. Chem. Phys 15, 159-167 (2013).
2012
Exact non-additive kinetic potentials in realistic chemical systems
Piotr de Silva et al. , J. Chem. Phys. 136, 094110 (2012).
Piotr de Silva et al. , ChemPhysChem 13, 3462-3465 (2012).
Piotr de Silva et al. , Physical Review A 85 (3), 032518 (2012).
2011
Jean-Francois Lemonnier et al. , J. Am. Chem. Soc. 133 (40), 16219-16234 (2011).
Georgios Fradelos et al. , J. Phys. Chem. A 115 (35), 10018-10026 (2011).
Self-consistency in Frozen-Density Embedding Theory Based Calculations
Francesco Aquilante et al. , J. Chem. Phys. 135, 084120 (2011).
Tomasz A. Wesolowski , J. Chem. Phys. 135, 027101 (2011).
Georgios Fradelos et al., J. Chem. Theory Comput. 7 (6), 1647-1666 (2011).
Georgios Fradelos et al., Progress in Theoretical Chemistry and Physics 22, 219-266 (2011).
Xiuwen Zhou et al., Phys. Chem. Chem. Phys. 13 (22), 10565-10576 (2011).
Georgios Fradelos et al., J. Chem. Theory Comput. 7 (1), 213-222 (2011).
2010
Thermal Desorption, Vibrational Spectroscopic, and DFT Computational Studies of the Complex Manganese Borohydrides Mn(BH4)2 and [Mn(BH4)4]2−
Godwin Severa et al., J. Phys. Chem. C 114 (36), 15516-15521 (2010). Jakub W. Kaminski et al., J. Phys. Chem. A 114 (20), 6082-6092 (2010). 2009 Physical Chemistry at the University of Geneva Hans Hagemann et al., CHIMIA 63 (12), 807-815 (2009). Cooperative Effect of Hydrogen-Bonded Chains in the Environment of a π → π* Chromophore Georgios Fradelos et al., J. Phys. Chem. A 113 (36), 9766-9771 (2009). Orbital-Free Embedding Effective Potential in Analytically Solvable Cases Andreas Savin et al., Progress in Theoretical Chemistry and Physics 19, 327-339 (2009). Orbital-free effective embedding potential: Density-matrix functional theory case Katarzyna Pernal et al., Intl. J. Quant. Chem. 109, 2520 (2009). Linearized Orbital-Free Embedding Potential in Self-Consistent Calculations Marcin Dulak et al., Intl. J. Quant. Chem. 109, 1886 (2009). 2008 Orbital-free effective embedding potential at nuclear cusps Juan M. Garcia-Lastra et al., J. Chem. Phys. 129, 074107 (2008). LiSc(BH4)4: A Novel Salt of Li+ and Discrete Sc(BH4)4- Complex Anions Hans Hagemann et al., J. Phys. Chem. A 112 (33), 7551-7555 (2008). Yves A. Bernard et al., J. Phys. A.: Math. Theor. 41, 055302 (2008). Embedding a multi-determinantal wavefunction in orbital-free environment Tomasz A. Wesolowski, Phys. Rev. A. 77, 012504 (2008). 2007 T.A. Wesolowski, Molecular Materials with Specific Interactions: Modeling and Design, A.W. Sokalski, Springer Verlag, 153-202 (2007). Marcin Dulak et al., J. Chem. Theory Comput. 3 (3), 735-745 (2007). Marcin Dulak et al., J. Mol. Model. 13 (6-7), 631-642 (2007). Waldemar Szczepanik et al., Intl. J. Quant. Chem. 107 (3), 762-763 (2007). 2006 Marcin Dulak et al., J. Chem. Theory Comput. 2 (6), 1538-1543 (2006). Tomasz A. Wesolowski, Computational Chemistry: Reviews of Current Trends 10, World Scientific, 1-82 (2006). Mohamed Zbiri et al., J. Chem. Theory Comput. 2 (4), 1106-1111 (2006). On the charge-leak problem in orbital-free embedding calculations Marcin Dulak et al., J. Chem. Phys. 124 (16), 164101 (2006). Water trapped in dibenzo-18-crown-6: theoretical and spectroscopic (IR, Raman) studies Marcin Dulak et al., Spectrochim. Acta A Mol. Biomol. Spectros. 64 (2), 532-548 (2006). Juan M. Garcia-Lastra et al., J. Phys.: Condens. Matter 18 (5), 1519-1534 (2006). Ruslan Kevorkiants et al., J. Chem. Phys. 124 (2), 024104 (2006). Monica Leopoldini et al., Chem. Eur. J. 12 (9), 2532-2541 (2006). 2005 Cristoph R. Jacob et al., J. Chem. Phys. 123, 174104 (2005). Tomasz A. Wesolowski, Lecture Series on Computer and Computational Sciences 4 (B), 1442-1444 (2005). Juan M. Garcia-Lastra et al., Lecture Series on Computer and Computational Sciences 4 (17), 1445-1449 (2005). Marcin Dulak et al., Lecture Series on Computer and Computational Sciences 3 (17), 282-288 (2005). Tomasz A. Wesolowski, Lecture Series on Computer and Computational Sciences 4, 748-750 (2005). Modeling solvent effects on electron spin resonance hyperfine couplings by frozen-density embedding Johannes Neugebauer et al., J. Chem. Phys. 123, 114101 (2005). Johannes Neugebauer et al., J. Phys. Chem. A. 109 (34), 7805-7814 (2005). Marcin Dulak et al., CHIMIA 59, 7-8, 488-492 (2005). Mihail Atanasov et al., Inorg. Chem. 44 (8), 2954-2963 (2005). Approximating the kinetic energy functional Ts[ρ]: lessons from four-electron systems Tomasz A. Wesolowski, Mol. Phys. 103 (6), 1165-1167 (2005). The merits of the frozen-density embedding scheme to model solvatochromic shifts Johannes Neugebauer et al., J. Chem. Phys. 122, 094115 (2005). The basis set effect on the results of the minimization of the total energy bifunctional E[ρA,rhoB] Marcin Dulak et al., Int. J. Quantum Chem. 101 (5), 543-549 (2005). Theoretical study of neutral and cationic complexes involving phenol Fabien Tran et al., Int. J. Quantum Chem. 101 (6), 854-859 (2005). 2004 π-Stacking Behavior of Selected Nitrogen-Containing PAHs Fabien Tran et al., J. Phys. Chem. A 108 (42), 9155-9160 (2004). Mohamed Zbiri et al., Chem. Phys. Lett. 397 (4-6), 441-446 (2004). Tomasz A. Wesolowski, J. Am. Chem. Soc. 126 (37), 11444-11445 (2004). Comparative Infra-Red, Raman, and Natural Bond Orbital Analyses of King's Sultam Hans Hagemann et al., Helv. Chim. Acta 87 (7), 1748-1766 (2004). Theoretical Investigation of the Anion Binding Affinities of the Uranyl Salophene Complexes Marcin Brynda et al., J. Phys. Chem. A 108 (23), 5091-5099 (2004). Tomasz A. Wesolowski, International Conference of Computational Methods in Sciences and Engineering 2004 (ICCMSE 2004) 1, CRC Press, 1046-1050 (2004). Quantum Chemistry "Without Orbitals" - An Old Idea and Recent Developments Tomasz A. Wesolowski, CHIMIA 58 (5), 311-315 (2004). Mark E. Casida et al., Int. J. Quantum Chem. 96, 577-588 (2004). 2003 Exact inequality involving the kinetic energy functional Ts[ρ] and pairs of electron densities Tomasz A. Wesolowski, J. Phys. A: Mathematical and General: 36 (42), 10607-10613 (2003). A Highly Configurationally Stable [4]Heterohelicenium Cation Christelle Herse et al., Angew. Chimie Intl. Ed. 42 (27), 3162-3166 (2003). Density Functional Study of a Helical Organic Cation Delphine Bas et al., CHIMIA 87 (4), 173-174 (2003). Patrick Seuret et al., Mol. Physics 101 (16), 2537-2543 (2003). Tomasz A. Wesolowski et al., J. Chem. Phys. 118, 2072-2080 (2003). An experimental and theoretical study of [RhCl(PF3)2]2 fragmentation Patrick Seuret et al., Phys. Chem. Chem. Phys. 5, 268-274 (2003). 2002 Tomasz A. Wesolowski, CHIMIA 56 (12), 707-711 (2002). Physisorption of Molecular Hydrogen on Polycyclic Aromatic Hydrocarbons: A Theoretical Study Fabien Tran et al., J. Phys. Chem. B. 106 (34), 8689-8696 (2002). Fabien Tran et al., Chem. Phys. Lett. 360 (3-4), 209-216 (2002). Link between the kinetic- and exchange-energy functionals in the generalized gradient approximation Fabien Tran et al., Int. J. Quantum Chem. 89, 441-446 (2002). Tomasz A. Wesolowski, Phys. Rev. Lett. 88, 209701 (2002). Tomasz A. Wesolowski et al., J. Chem. Phys. 116 (15), 6411 (2002). Tomasz A. Wesolowski et al., V. Barone et al., Recent Advances in Density Functional Methods, Vol. I, Part (III), Proceedings of the DFT99 Conference, Rome, Italy, September 6-10th, 1999, World Scientific, 371-386 (2002). 2001 Tomasz A. Wesolowski et al., J. Chem. Phys. 115, 4791 (2001). Fabien Tran et al., Helvetica Chimica Acta 84, 1489 (2001). Tomasz A. Wesolowski et al., Studies in surface science and catalysis 135, Part of A. Galarneau et. al., Zeolites and Mesoporous materials at the Dawn of 21st Century, Eds. Elsevier, 1-443 (2001). 2000 Gongyi Hong et al., J. Comput. Chem. 21 (16), 1554-1561 (2000). Tomasz A. Wesolowski, J. Chem. Phys. 113, 1666 (2000). 1999 Tomasz A. Wesolowski, Chem. Phys. Lett. 311 (1-2), 87-92 (1999). Tomasz A. Wesolowski et al., J. Mol. Structure (THEOCHEM) 458 (1-2), 151-160 (1999). 1998 Tomasz A. Wesolowski et al., J. Chem. Phys. 108, 6078 (1998). Theoretical study of the physisorption of CO on metal oxide surfaces using the KSCED-DFT approach Nathalie Vulliermet et al., Coll. Czech. Acad. Sci. 63, 1447-1459 (1998). Applications of Density Functional Theory to Biological Systems Tomasz A. Wesolowski et al, Oxford University Press , A.-M. Sapse, Molecular Orbital Calculations Applied to Biochemical Systems, 85-132 (1998). 1997 Richard P. Muller et al., M. Springborg (Ed.), Density functional methods: Applications in chemistry and materials science , Wiley, 189-206 (1997). Density Functional Theory with approximate kinetic energy functionals applied to hydrogen bonds Tomasz A. Wesolowski, J. Chem. Phys. 106 (20), 8516-8526 (1997). Tomasz A. Wesolowski et al., Intl. J. Quant. Chem. 61 (2), 303-311 (1997). Tomazs A. Wesolowski et al., J. Phys. Chem. A 101 (42), 7818-7825 (1997). 1996 Ab-initio Frozen Density Functional Calculations of Proton Transfer Reactions in Solution Tomasz A. Wesolowski et al., J. Phys. Chem. 100 (38), 15444-15449 (1996). Tomasz A. Wesolowski et al., Chem. Phys. Lett., 248 (1-2), 71-76 (1996). Tomasz A. Wesolowski et al., J. Chem. Phys. 105 (20), 9182-9190 (1996). 1994 Tomasz A. Wesolowski et al., J. Phys. Chem. 98 (20), 5183-5187 (1994). 1993 Frozen Density Functional Approach for ab initio Calculations of Solvated Molecules Tomasz A. Wesolowski et al., J. Phys. Chem. 97 (30), 8050-8053 (1993). 1992 Nagarajan Vaidehi et al., J. Chem. Phys. 97 (6), 4264-4271 (1992). 1991 A Discrete vs. Continuum Model of Electronic Polarization in Proteins Tomasz A. Wesolowski, Intl. J. Modern Physics C 2 (6), 531-535 (1991). Tomasz A. Wesolowski, Molecular Simulation 6 (1-3), 175-184 (1991). 1990 Tomasz A. Wesolowski et al., Protein Engineering, Design and Selection 4 (2), 121-124 (1990).