List of publications
↪ Google Scholar profile of Tomasz A. T.A. Wesolowski
2023
Embedding Nonrigid Solutes in an Averaged Environment: A Case Study on Rhodopsins
N. Ricardi, C.E. Gonzalez-Espinoza, S. Adam, J.R. Church, I. Schapiro, and T.A. Wesolowski, J. Chem. Theor.& Calc., 19 , 5289-5302 (2023).
Symmetrized non-decomposable approximations of the non-additive kinetic energy functional
E. Polak, T. Englert, M. J. Gander and T.A. Wesolowski, J. Chem. Phys., 158 , 174107 (2023).
M. Fu, D. Tabakaev, R. Thew, and T.A. Wesolowski, J. Phys. Chem. Lett., 14, 2613-2619 (2023).
M. Fu and T.A. Wesolowski, J. Phys. Chem. A., 127, 535-545 (2023).
2022
Simulations of electric field gradient fluctuations and dynamics around sodium ions in ionic liquids
Y. Gimbal-Zofka, B. Karg, K. Dziubinska-Kuhn, M. Kowalska, T.A. Wesolowski, and C.A. Rumble J. Chem. Phys., 157, 244502 (2022).
M. Banafsheh, T.A. Wesolowski, T. Gould, L. Kronik, and D.A. Strubbe, J. Phys. Rev. A, 106, 04812 (2022).
DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science
Teale et al., J. Phys. Chem. Chem. Phys., 24 28700-28781 (2022).
T.A. Wesolowski, J. Chem. Phys., 157, 081102 (2022).
N. Ricardi, C.E. Gonzalez-Espinoza, and T.A. Wesolowski, J. Chem. Phys., 157, 064102 (2022).
Hohenberg-Kohn Theorems as a basis for Multi-scale Simulations: Frozen-Density Embedding Theory
T.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
E. Polak, C.E. Gonzalez-Espinoza, M.J. Gander, and T.A. Wesolowski, J. Chem. Phys. 156, 044103 (2022).
Quantifying Fluctuations of Average Solvent Environments for Embedding Calculations
C.E. Gonzalez-Espinoza, C. Rumble, D. Borgis, and T.A. Wesolowski, 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
Epifanovsky et al., J. Chem. Phys. 155, 084801 (2021).
R. Sen, C.E. Gonzalez-Espinoza, A. Zech, A. Dreuw, and T.A. Wesolowski, J. Chem. Theor. & Comput. 17 (7), 4049-4062 (2021).
M. Fu and T.A. Wesolowski, J. Chem. Theor. & Comput. 17 (6), 3652-3665 (2021).
Frontiers in Multiscale Modelling of Photoreceptor Proteins
Mroginski et al., Photochemistry & Photobiology 97, 243-267 (2021).
2020
On the correlation potential in frozen-density embedding theory
T.A. Wesolowski, J. Chem. Theor. & Comput. 16 (11), 6880-6885 (2020).
Embedding-theory-based simulations using experimental electron densities for the environment
N. 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
R. Ortusoet et al., Spectrochimica Acta A, 219, 23-32 (2019).
F. Wolff et al., J. Phys. Chem. A 123, 4581-4587 (2019).
OpenMolcas: From source code to insight
Galvan et al., J. Chem. Theor. & Comput. 15 (11), 5925–5964 (2019).
Extension of Frozen-Density Embedding Theory for non-variational embedded wavefunctions
A. Zech et al., J. Chem. Phys. 150, 121101 (2019).
2018
N. Ricardi et al., Phys. Chem. Chem. Phys. 20, 26053-26062 (2018).
A. Zech et al., J. Chem. Theor. & Comput. 14 (8), 4028–4040 (2018).
Size extensivity of elastic properties of alkane fragments
Radiom et al., J. Mol. Modeling 24, 36 (2018).
Nonadditive kinetic potentials from inverted Kohn–Sham problem
M. Banafsheh and T.A. Wesolowski, Int. J. Quantum Chem. 2018, 118:e25410.
2017
S. Prager et al., J. Chem. Theory and Comput. 13 (10), 4711-4725 (2017).
2016
M. Humbert-Droz et al, Phys. Chem. Chem. Phys. 18, 29387-29394 (2016).
A. Laktionov et al., Phys. Chem. Chem. Phys 18, 21069 (2016).
Looking for the Origin of Allosteric Cooperativity in Metallopolymers
L. Babel et al., Chemistry: A European Journal 22, 8113-8123 (2016).
S. Prager et al., J. Chem. Phys. 144, 204103 (2016).
Homogeneity properties of the embedding potential in Frozen-Density Embedding Theory
A. Zech et al., Molecular Physics 114, 1199-1206 (2016).
2015
Orthogonality of embedded wavefunctions for different states in Frozen-Density Embedding Theory
A. Zech et al., J. Chem. Phys. 143, 164106 (2015).
Fujisawa et al., J. Am. Chem. Soc. 137, 11047-11056 (2015).
Frozen-density Embedding Strategy for Multilevel Simulations of Electronic Structure
T.A. Wesolowski et al. , Chemical Reviews 115, 5891-5928 (2015).
Rigid Urea and Self-Healing Thiourea Ethanolamine Monolayers
Stefaniu et al. J. Am. Chem. Soc. 31, 1296-1302 (2015).
2014
Nonuniform Continuum Model for Solvatochromism Based on Frozen-Density Embedding Theory
Shedge et al., Chem. Phys. Chem. , 15 (15), 3291-3300 (2014).
Shedge et al. , Chimia Int. J. Chem. , 68 (9), 609-614 (2014).
Anion-π and Cation-π Interactions on the Same Surface
Fujisawa et al. , Angewandte Chemie Int. Ed. , 53 (42), 11266-11269 (2014).
Atomic shell structure from the Single-Exponential Decay Detector
P. De Silva et al., J. Chem. Phys 140, 164301 (2014).
Embedding potentials for excited states of embedded species
T.A. Wesolowski, J. Chem. Phys 140, 18A530 (2014).
Spectral Tuning of Rhodopsin and Visual Cone Pigments
X. Zhou et al., J. Am. Chem. Soc. 136 (7), 2723-2726 (2014).
2013
M. Humbert-Droz et al. , Theor. Chem. Accounts (feature article) 133, 1405 (2013).
P. De Silva et al. , CHIMIA, 67 (4), 253-256 (2013).
Recent Progress in Orbital-free Density Functional Theory
T.A. Wesolowski and Y.A. Wang (Eds.) , Recent Advances in Computational Chemistry 6, World Scientific, pp. 1-451 (2013).
T.A. Wesolowski and A. Savin , 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
F. Tran and T.A. Wesolowski., 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
Zhou et al. , Phys. Chem. Chem. Phys 15, 159-167 (2013).
2012
Exact non-additive kinetic potentials in realistic chemical systems
P. De Silva and T.A. Wesolowski , J. Chem. Phys. 136, 094110 (2012).
P. De Silva et al. , ChemPhysChem 13, 3462-3465 (2012).
P. De Silva and T.A. Wesolowski , Physical Review A 85 (3), 032518 (2012).
2011
Lemonnier et al. , J. Am. Chem. Soc. 133 (40), 16219-16234 (2011).
G. Fradelos and T.A. Wesolowski , J. Phys. Chem. A 115 (35), 10018-10026 (2011).
Self-consistency in Frozen-Density Embedding Theory Based Calculations
F. Aquilante et al. , J. Chem. Phys. 135, 084120 (2011).
T.A. Wesolowski , J. Chem. Phys. 135, 027101 (2011).
G. Fradelos et al., J. Chem. Theory Comput. 7 (6), 1647-1666 (2011).
G. Fradelos et al., Progress in Theoretical Chemistry and Physics 22, 219-266 (2011).
X. Zhou et al., Phys. Chem. Chem. Phys. 13 (22), 10565-10576 (2011).
G. Fradelos and T.A. Wesolowski , 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−
Severa et al., J. Phys. Chem. C 114 (36), 15516-15521 (2010). J. Kaminski et al., J. Phys. Chem. A 114 (20), 6082-6092 (2010). 2009 Physical Chemistry at the University of Geneva Hagemann et al., CHIMIA 63 (12), 807-815 (2009). Cooperative Effect of Hydrogen-Bonded Chains in the Environment of a π → π* Chromophore G. Fradelos et al., J. Phys. Chem. A 113 (36), 9766-9771 (2009). Orbital-Free Embedding Effective Potential in Analytically Solvable Cases A. Savin and T.A. Wesolowski., Progress in Theoretical Chemistry and Physics 19, 327-339 (2009). Orbital-free effective embedding potential: Density-matrix functional theory case K. Pernal and T.A. Wesolowski, Intl. J. Quant. Chem. 109, 2520 (2009). Linearized Orbital-Free Embedding Potential in Self-Consistent Calculations M. Dulak et al., Intl. J. Quant. Chem. 109, 1886 (2009). 2008 Orbital-free effective embedding potential at nuclear cusps 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 Hagemann et al., J. Phys. Chem. A 112 (33), 7551-7555 (2008). Y. Bernard et al., J. Phys. A.: Math. Theor. 41, 055302 (2008). Embedding a multi-determinantal wavefunction in orbital-free environment T.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). M. Dulak et al., J. Chem. Theory Comput. 3 (3), 735-745 (2007). M. Dulak et al., J. Mol. Model. 13 (6-7), 631-642 (2007). W. Szczepanik et al., Intl. J. Quant. Chem. 107 (3), 762-763 (2007). 2006 M. Dulak et al., J. Chem. Theory Comput. 2 (6), 1538-1543 (2006). T.A. Wesolowski, Computational Chemistry: Reviews of Current Trends 10, World Scientific, 1-82 (2006). M. Zbiri et al., J. Chem. Theory Comput. 2 (4), 1106-1111 (2006). On the charge-leak problem in orbital-free embedding calculations M. Dulak et al., J. Chem. Phys. 124 (16), 164101 (2006). Water trapped in dibenzo-18-crown-6: theoretical and spectroscopic (IR, Raman) studies M. Dulak et al., Spectrochim. Acta A Mol. Biomol. Spectros. 64 (2), 532-548 (2006). Garcia-Lastra et al., J. Phys.: Condens. Matter 18 (5), 1519-1534 (2006). Kevorkiants et al., J. Chem. Phys. 124 (2), 024104 (2006). M. Leopoldini et al., Chem. Eur. J. 12 (9), 2532-2541 (2006). 2005 C.R. Jacob et al., J. Chem. Phys. 123, 174104 (2005). T.A. Wesolowski, Lecture Series on Computer and Computational Sciences 4 (B), 1442-1444 (2005). Garcia-Lastra et al., Lecture Series on Computer and Computational Sciences 4 (17), 1445-1449 (2005). M.Dulak et al., Lecture Series on Computer and Computational Sciences 3 (17), 282-288 (2005). T.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 J. Neugebauer et al., J. Chem. Phys. 123, 114101 (2005). J. Neugebauer et al., J. Phys. Chem. A. 109 (34), 7805-7814 (2005). M. Dulak et al., CHIMIA 59, 7-8, 488-492 (2005). Atanasov et al., Inorg. Chem. 44 (8), 2954-2963 (2005). Approximating the kinetic energy functional Ts[ρ]: lessons from four-electron systems T.A. Wesolowski, Mol. Phys. 103 (6), 1165-1167 (2005). The merits of the frozen-density embedding scheme to model solvatochromic shifts 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] M. Dulak et al., Int. J. Quantum Chem. 101 (5), 543-549 (2005). Theoretical study of neutral and cationic complexes involving phenol F. Tran et al., Int. J. Quantum Chem. 101 (6), 854-859 (2005). 2004 π-Stacking Behavior of Selected Nitrogen-Containing PAHs F. Tran et al., J. Phys. Chem. A 108 (42), 9155-9160 (2004). M. Zbiri et al., Chem. Phys. Lett. 397 (4-6), 441-446 (2004). T.A. Wesolowski, J. Am. Chem. Soc. 126 (37), 11444-11445 (2004). Comparative Infra-Red, Raman, and Natural Bond Orbital Analyses of King's Sultam H. Hagemann et al., Helv. Chim. Acta 87 (7), 1748-1766 (2004). Theoretical Investigation of the Anion Binding Affinities of the Uranyl Salophene Complexes M. Brynda et al., J. Phys. Chem. A 108 (23), 5091-5099 (2004). T.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. T.A. Wesolowski, CHIMIA 58 (5), 311-315 (2004). M. Casida and T.A. Wesolowski, Int. J. Quantum Chem. 96, 577-588 (2004). 2003 Exact inequality involving the kinetic energy functional Ts[ρ] and pairs of electron densities T.A. Wesolowski, J. Phys. A: Mathematical and General: 36 (42), 10607-10613 (2003). A Highly Configurationally Stable [4]Heterohelicenium Cation C. Herse et al., Angew. Chimie Intl. Ed. 42 (27), 3162-3166 (2003). Density Functional Study of a Helical Organic Cation D. Bas et al., CHIMIA 87 (4), 173-174 (2003). P. Seuret et al., Mol. Physics 101 (16), 2537-2543 (2003). T.A. Wesolowski and T.A. Wesolowski, J. Chem. Phys. 118, 2072-2080 (2003). An experimental and theoretical study of [RhCl(PF3)2]2 fragmentation P. Seuret et al., Phys. Chem. Chem. Phys. 5, 268-274 (2003). 2002 T.A. Wesolowski, CHIMIA 56 (12), 707-711 (2002). Physisorption of Molecular Hydrogen on Polycyclic Aromatic Hydrocarbons: A Theoretical Study F. Tran et al., J. Phys. Chem. B. 106 (34), 8689-8696 (2002). F. Tran and T.A. Wesolowski, Chem. Phys. Lett. 360 (3-4), 209-216 (2002). Link between the kinetic- and exchange-energy functionals in the generalized gradient approximation F. Tran and T.A. Wesolowski, Int. J. Quantum Chem. 89, 441-446 (2002). T.A. Wesolowski, Phys. Rev. Lett. 88, 209701 (2002). T.A. Wesolowski et al., J. Chem. Phys. 116 (15), 6411 (2002). T.A. Wesolowski and J. Weber, 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 T.A. Wesolowski et al., J. Chem. Phys. 115, 4791 (2001). F. Tran et al., Helvetica Chimica Acta 84, 1489 (2001). T.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 G. Hong et al., J. Comput. Chem. 21 (16), 1554-1561 (2000). T.A. Wesolowski, J. Chem. Phys. 113, 1666 (2000). 1999 T.A. Wesolowski, Chem. Phys. Lett. 311 (1-2), 87-92 (1999). T.A. Wesolowski et al., J. Mol. Structure (THEOCHEM) 458 (1-2), 151-160 (1999). 1998 T.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 N. Vulliermet et al., Coll. Czech. Acad. Sci. 63, 1447-1459 (1998). Applications of Density Functional Theory to Biological Systems T.A. Wesolowski and J. Weber, Oxford University Press , A.-M. Sapse, Molecular Orbital Calculations Applied to Biochemical Systems, 85-132 (1998). 1997 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 T.A. Wesolowski, J. Chem. Phys. 106 (20), 8516-8526 (1997). T.A. Wesolowski and J. Weber, Intl. J. Quant. Chem. 61 (2), 303-311 (1997). T.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 T.A. Wesolowski et al., J. Phys. Chem. 100 (38), 15444-15449 (1996). T.A. Wesolowski and J. Weber, Chem. Phys. Lett., 248 (1-2), 71-76 (1996). T.A. Wesolowski et al., J. Chem. Phys. 105 (20), 9182-9190 (1996). 1994 T.A. Wesolowski and A. Warshel, J. Phys. Chem. 98 (20), 5183-5187 (1994). 1993 Frozen Density Functional Approach for ab initio Calculations of Solvated Molecules T.A. Wesolowski and A. Warshel, J. Phys. Chem. 97 (30), 8050-8053 (1993). 1992 Vaidehi et al., J. Chem. Phys. 97 (6), 4264-4271 (1992). 1991 A Discrete vs. Continuum Model of Electronic Polarization in Proteins T.A. Wesolowski, Intl. J. Modern Physics C 2 (6), 531-535 (1991). T.A. Wesolowski, Molecular Simulation 6 (1-3), 175-184 (1991). 1990 T.A. Wesolowski et al., Protein Engineering, Design and Selection 4 (2), 121-124 (1990).