List of publications

Google Scholar profile of Tomasz A. T.A. Wesolowski


2022

Nuclear cusps and singularities in the non-additive kinetic potential bi-functional from analytical inversion

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

A.M. Teale et al., J. Phys. Chem. Chem. Phys.,  (in press) (2022).


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

T.A. Wesolowski, J. Chem. Phys.,  157, 081102 (2022).


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

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


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

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.A. 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).  


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

R. Sen, C.E. Gonzalez-Espinoza, A. Zech, A. Dreuw, and T.A. Wesolowski, 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

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, M. Ernst, P. Macchi, and T.A. Wesolowski, Acta Crystallographica - Foundation and Advances, A76, 571-579 (2020). 



2019

The deconvolution analysis of ATR-FTIR spectra of diacetylene during UV exposure

R.D. Ortuso, N. Ricardi, T. Burgi, T.A. Wesolowski, and K. Sugihara, Spectrochimica Acta A, 219, 23-32 (2019). 


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

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 

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

N. 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

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 

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

S. 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

M. 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

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). 

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

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). 

Ion Pair-π Interactions

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). 

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

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 

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

M. 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)

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). 

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

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). 

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

P. 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

P. De Silva and T.A. Wesolowski , Physical Review A 85 (3), 032518 (2012). 


2011 

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

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

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). 

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).]

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

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

G. 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

G. 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

X. 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

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). 

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

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). 

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

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 

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

M. 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

M. 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)]

W. 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

M. 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

T.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

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). 

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

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

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

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

M. 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

C.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

T.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

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

M.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

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). 

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

J. 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

M. 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

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). 

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

M. 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

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). 

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

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). 

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

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). 

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

P. 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

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 

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

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). 

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

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). 

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.]

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

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

T.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

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 

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

T.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

F. 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

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 

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

G. 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)]

T.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

T.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

T.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

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 

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

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). 

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

T.A. Wesolowski and J. Weber, 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

T.A. Wesolowski et al., J. Phys. Chem. A 101 (42), 7818-7825 (1997). 


1996 

Ab-initio Frozen Density Functional Calculations of Proton ricardi, eactions in Solution

T.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

T.A. Wesolowski and J. Weber, 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

T.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

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 

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

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). 

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

T.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

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