List of publications

Google Scholar profile of Tomasz A. Wesolowski


2022

Is the non-additive kinetic potential always equal to the difference of effective potentials from inverting the Kohn-Sham equation?

Tomasz A. Wesolowski, J. Chem. Phys.,  (in press) 2022.


N-representability of the target density in Frozen-Density Embedding Theory based methods: numerical significance and its relation to electronic polarisation

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


A non-decomposable approximation on the complete density function space for the non-additive kinetic potential

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).  


Benchmark of the Extension of Frozen-Density Embedding Theory to Nonvariational Correlated Methods: The Embedded-MP2 Case

Reena Sen et al., J. Chem. Theor. & Comput. 17 (7), 4049-4062 (2021).  


The Challenge of Accurate Computation of Two-Photon Absorption Properties of Organic Chromophores in the Condensed Phase

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). 


Origin of the Solvatochromism in Organic Fluorophores with Flexible Side Chains: A Case Study of Flugi-2

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 

Explicit vs. implicit electronic polarisation of environment of an embedded chromophore in Frozen-Density Embedding Theory

Niccolo Ricardi et al., Phys. Chem. Chem. Phys. 20, 26053-26062 (2018).


Benchmark of excitation energy shifts from Frozen-Density Embedding Theory: introduction of a density-overlap based applicability threshold

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 

Implementation and Application of the Frozen Density Embedding Theory with the Algebraic Diagrammatic Construction Scheme for the Polarization Propagator up to Third Order

Stefan Prager et al., J. Chem. Theory and Comput. 13 (10), 4711-4725 (2017).  



2016 

Fluorescence quantum yield rationalized by the magnitude of the charge transfer in π-conjugated terpyridine derivatives

Marie Humbert-Droz et al, Phys. Chem. Chem. Phys. 18, 29387-29394 (2016). 

Frozen-Density Embedding Theory simulations with average solvent charge densities from explicit atomistic simulations

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). 

First Time Combination of Frozen Density Embedding Theory with the Algebraic Diagrammatic Construction Scheme for the Polarization Propagator of Second Order

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). 

Ion Pair-π Interactions

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). 

Nonuniform Continuum Model for Solvated Species Based on Frozen-Density Embedding Theory: The Study Case of Solvatochromism of Coumarin 153

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 

How to choose the frozen density in Frozen-Density Embedding Theory based numerical simulations of local excitations?

Marie Humbert-Droz et al. , Theor. Chem. Accounts (feature article) 133, 1405 (2013). 

Extracting Information about Chemical Bonding from Molecular Electron Density via Single Exponential Decay Detector (SEDD)

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). 

Non-additive kinetic energy and potential in analytically solvable systems and their approximated counterparts

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). 

Revealing the bonding pattern from the molecular electron density using Single Exponential Decay Detector: an orbital-free alternative to the Electron Localization Function

Piotr de Silva et al. , ChemPhysChem 13, 3462-3465 (2012). 

Pure-state non-interacting v-representability of electron densities from Kohn-Sham calculations with finite basis sets

Piotr de Silva et al. , Physical Review A 85 (3), 032518 (2012). 


2011 

Optimizing Sensitization Processes in Dinuclear Luminescent Lanthanide Oligomers: Selection of Rigid Aromatic Spacers

Jean-Francois Lemonnier et al. , J. Am. Chem. Soc. 133 (40), 16219-16234 (2011). 

Importance of the Intermolecular Pauli Repulsion in Embedding Calculations for Molecular Properties: The Case of Excitation Energies for a Chromophore in Hydrogen-Bonded Environments

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). 

Comment on: "Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds" [Fux et al., J. Chem. Phys. 132, 164101 (2010).]

Tomasz A. Wesolowski , J. Chem. Phys. 135, 027101 (2011). 

Embedding vs supermolecular strategies in evaluating the hydrogen-bonding-induced shifts of excitation energies

Georgios Fradelos et al., J. Chem. Theory Comput. 7 (6), 1647-1666 (2011). 

Shifts in Excitation Energies Induced by Hydrogen Bonding: A Comparison of the Embedding and Supermolecular Time-Dependent Density Functional Theory Calculations with the Equation-of-Motion Coupled-Cluster Results

Georgios Fradelos et al., Progress in Theoretical Chemistry and Physics 22, 219-266 (2011). 

Multi-scale modelling of solvatochromic shifts from frozen-density embedding theory with non-uniform continuum model of the solvent: the coumarin 153 case

Xiuwen Zhou et al., Phys. Chem. Chem. Phys. 13 (22), 10565-10576 (2011). 

The Importance of Going beyond Coulombic Potential in Embedding Calculations for Molecular Properties: The Case of Iso-G for Biliverdin in Protein-Like Environment

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). 

Modeling Solvatochromic Shifts Using the Orbital-Free Embedding Potential at Statistically Mechanically Averaged Solvent Density

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). 

The energy-differences based exact criterion for testing approximations to the functional for the kinetic energy of non-interacting electrons

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 

Hohenberg-Kohn-Sham Density Functional Theory: The formal basis for a family of succesful and still evolving computational methods for modelling interactions in complex chemical systems.

T.A. Wesolowski, Molecular Materials with Specific Interactions: Modeling and Design, A.W. Sokalski, Springer Verlag, 153-202 (2007). 

Equilibrium Geometries of Noncovalently Bound Intermolecular Complexes Derived from Subsystem Formulation of Density Functional Theory

Marcin Dulak et al., J. Chem. Theory Comput. 3 (3), 735-745 (2007). 

Interaction energies in non-covalently bound intermolecular complexes derived using subsystem formulation of density functional theory

Marcin Dulak et al., J. Mol. Model. 13 (6-7), 631-642 (2007). 

Comment on: "On the original proof by reductio ad absurdum of the Hohenberg-Kohn Theorem for many-electron Coulomb systems" [E.S. Kryachko, Intl. J. Quant. Chem 103, 818-823 (2005)]

Waldemar Szczepanik et al., Intl. J. Quant. Chem. 107 (3), 762-763 (2007). 


2006 

Nonlinearity of the Bifunctional of the Nonadditive Kinetic Energy:  Numerical Consequences in Orbital-Free Embedding Calculations

Marcin Dulak et al., J. Chem. Theory Comput. 2 (6), 1538-1543 (2006). 

One-electron Equations for Embedded Electron Density: Challenge for Theory and Practical Payoffs in Multi-Level Modeling of Complex Polyatomic Systems

Tomasz A. Wesolowski, Computational Chemistry: Reviews of Current Trends 10, World Scientific, 1-82 (2006). 

Effect of the f-Orbital Delocalization on the Ligand-Field Splitting Energies in Lanthanide-Containing Elpasolites

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). 

Optical and vibrational properties of MnF64− complexes in cubic fluoroperovskites: insight through embedding calculations using Kohn–Sham equations with constrained electron density

Juan M. Garcia-Lastra et al., J. Phys.: Condens. Matter 18 (5), 1519-1534 (2006). 

Interaction energies in hydrogen-bonded systems: A testing ground for subsystem formulation of density-functional theory

Ruslan Kevorkiants et al., J. Chem. Phys. 124 (2), 024104 (2006). 

Mechanism of Nitrate Reduction by Desulfovibrio desulfuricans Nitrate Reductase - A Theoretical Investigation

Monica Leopoldini et al., Chem. Eur. J. 12 (9), 2532-2541 (2006). 


2005 

Orbital-free embedding applied to the calculation of induced dipole moments in CO2 ⋯ 𝑋 (𝑋=He, Ne, Ar, Kr, Xe, Hg) van der Waals complexes

Cristoph R. Jacob et al., J. Chem. Phys. 123, 174104 (2005). 

Preface to the symposium: Explicit Density Functional of the Kinetic Energy in Computer Simulations at Atomistic Level

Tomasz A. Wesolowski, Lecture Series on Computer and Computational Sciences 4 (B), 1442-1444 (2005). 

Study of Mn2+-doped fluoroperovskites by means of the Kohn-Sham Constrained Electron Density embedding formalism

Juan M. Garcia-Lastra et al., Lecture Series on Computer and Computational Sciences 4 (17), 1445-1449 (2005). 

Adaptive grid technique for computer simulations of condensed matter using orbital-free embedding formalism

Marcin Dulak et al., Lecture Series on Computer and Computational Sciences 3 (17), 282-288 (2005). 

Multi-level Computer Simulations of Condensed Matter Based on Subsystem Formulation of Density Functional Theory

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). 

An Explicit Quantum Chemical Method for Modeling Large Solvation Shells Applied to Aminocoumarin C151

Johannes Neugebauer et al., J. Phys. Chem. A. 109 (34), 7805-7814 (2005). 

One-Electron Equations for Embedded Electron Density and Their Applications to Study Electronic Structure of Atoms and Molecules in Condensed Phase

Marcin Dulak et al., CHIMIA 59, 7-8, 488-492 (2005). 

Ground States, Excited States and Metal-Ligand Bonding in Rare Earth Hexachloro Complexes: A DFT Based Ligand Field Study

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). 

Application of the density functional theory derived orbital-free embedding potential to calculate the splitting energies of lanthanide cations in chloroelpasolite crystals

Mohamed Zbiri et al., Chem. Phys. Lett. 397 (4-6), 441-446 (2004). 

Hydrogen-Bonding-Induced Shifts of the Excitation Energies in Nucleic Acid Bases:  An Interplay between Electrostatic and Electron Density Overlap Effects

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). 

Applications of the orbital-free embedding formalism to study the environment-induced changes in the electronic structure of molecules in condensed phase

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). 

Generalization of the Kohn-Sham Equations with Constrained Electron Density (KSCED) Formalism and its Time-Dependent Response Theory Formulation

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). 

Density functional theory study of homologous organometallic molecules of the [RhXL2]2 (X=Cl, Br, or I; L=CO, PH3, or PF3) type

Patrick Seuret et al., Mol. Physics 101 (16), 2537-2543 (2003). 

Gradient-free and gradient-dependent approximations in the total energy bi-functional for weakly overlapping electron densities

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 

Development of Novel Computational Strategies to Match the Challenges of Supramolecular Chemistry, Biochemistry, and Materials Science

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). 

Introduction of the explicit long-range nonlocality as an alternative to the gradient expansion approximation for the kinetic energy functional

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). 

Comment on: "Prediction of Electronic Excited States of Adsorbates on Metal Surfaces from First Principles" [Phys. Rev. Lett. 86, 5954 (2001) by Kluener et al.]

Tomasz A. Wesolowski, Phys. Rev. Lett. 88, 209701 (2002). 

Intermolecular interaction energies from the total energy bi-functional: A case study of carbazole complexes

Tomasz A. Wesolowski et al., J. Chem. Phys. 116 (15), 6411 (2002). 

Spin-densities in charge-transfer complexes derived from DFT calculations using an orbital-free embedding scheme for interacting subsystems

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 

Properties of CO adsorbed in ZSM5 Zeolite. Density Functional Theory Study Using the Embedding Scheme Based on Electron Density Partitioning

Tomasz A. Wesolowski et al., J. Chem. Phys. 115, 4791 (2001). 

Theoretical Study of the Benzene Dimer Using the Density Functional Theory Formalism Based on Electron Density Partitioning

Fabien Tran et al., Helvetica Chimica Acta 84, 1489 (2001). 

15-P-24 - Theoretical prediction of IR spectra of guest molecules in zeolites: the stretching frequency of CO adsorbed at various cationic sites in ZSM-5

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 

Constraining the Electron Densities in DFT Method as an Effective Way for Ab Initio Studies of Metal-Catalyzed reactions

Gongyi Hong et al., J. Comput. Chem. 21 (16), 1554-1561 (2000). 

Comment on "Anisotropic intermolecuar interactions in van der Waals and hydrogen-bonded complexes: What can we get from density-functional calculations?" [J. Chem. Phys. 111, 7727 (1999)]

Tomasz A. Wesolowski, J. Chem. Phys. 113, 1666 (2000). 


1999 

Application of the DFT based embedding scheme using explicit functional of the kinetic energy to determine the spin-density of Mg+ embedded in Ne and Ar matrices

Tomasz A. Wesolowski, Chem. Phys. Lett. 311 (1-2), 87-92 (1999). 

Study of the physisorption of CO on the MgO(100) surface using the approach of Kohn-Sham equations with constrained electron density

Tomasz A. Wesolowski et al., J. Mol. Structure (THEOCHEM) 458 (1-2), 151-160 (1999). 


1998 

Density Functional Theory with an approximate kinetic energy functional applied to study structure and stability of weak van der Waals complexes

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 

Calculations of chemical processes in solution by density functional and other quantum mechanical techniques

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). 

Kohn-Sham equations with constrained electron density: The effect of various kinetic energy functional parametrizations on the ground-state molecular properties

Tomasz A. Wesolowski et al., Intl. J. Quant. Chem. 61 (2), 303-311 (1997). 

Comparative Study of Benzene···X (X = O2, N2, CO) Complexes Using Density Functional Theory:  The Importance of an Accurate Exchange−Correlation Energy Density at High Reduced Density Gradients

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). 

Kohn-Sham equations with constrained electron density: an iterative evaluation of the ground-state electron density of interacting molecules

Tomasz A. Wesolowski et al., Chem. Phys. Lett., 248 (1-2), 71-76 (1996). 

Accuracy of Approximate Kinetic Energy Functionals in the Model of Kohn-Sham Equations with Constrained Electron Density: the FH⋅⋅⋅NCH complex as a test Case

Tomasz A. Wesolowski et al., J. Chem. Phys. 105 (20), 9182-9190 (1996). 


1994 

Ab initio free energy perturbation calculations of solvation free energy using the frozen density functional approach

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 

Quantum-mechanical calculations of solvation free energies. A combined ab initio pseudopotential free-energy perturbation approach

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). 

Estimation of Free Energy Systematic Errors in Molecular Simulations of Globular Proteins Surrounded by Finite Water Clusters. One Center Multipole Expansion of Reaction Field Differences

Tomasz A. Wesolowski, Molecular Simulation 6 (1-3), 175-184 (1991). 


1990 

Organization of polar groups of 9kd calbindin around Ca2+ ions bound to the protein: a microdielectric study

Tomasz A. Wesolowski et al., Protein Engineering, Design and Selection 4 (2), 121-124 (1990).