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Wesolowski, Tomasz Adam

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Publications
143
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84,798
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32,351
Supervised works
15
1 - 143 of 143
Title Published in Access level OA Policy Year Views Downloads
Can Semilocal Approximations to the Embedding Potential Tackle Charge-Transfer-to-Solvent Excitations? An Aqueous Thiocyanate ExampleJournal of chemical theory and computation
 2025 8 50
Oscillator strengths from Frozen Density Embedding Theory based calculationsElectronic structure
 2025 6 88
Density dependent embedding potentials for piecewise exact densitiesThe Journal of chemical physics
 2025 9 5
Symmetrized non-decomposable approximations of the non-additive kinetic energy functionalThe Journal of chemical physics
 2023 50 38
Fine-Tuning of Entangled Two-Photon Absorption by Controlling the One-Photon Absorption Properties of the ChromophoreThe journal of physical chemistry letters
 2023 265 0
Embedding Nonrigid Solutes in an Averaged Environment: A Case Study on RhodopsinsJournal of chemical theory and computation
 2023 64 45
Excitation Energies of Embedded Chromophores from Frozen-Density Embedding Theory Using State-Specific Electron Densities of the EnvironmentThe journal of physical chemistry. A
 2023 53 0
N-representability of the target density in Frozen-Density Embedding Theory based methods: Numerical significance and its relation to electronic polarizationThe Journal of chemical physics
 2022 79 60
A non-decomposable approximation on the complete density function space for the non-additive kinetic potentialThe Journal of chemical physics
 2022 102 237
Nuclear cusps and singularities in the nonadditive kinetic potential bifunctional from analytical inversionPhysical review, A
 2022 60 0
Quantifying Fluctuations of Average Solvent Environments for Embedding CalculationsJournal of chemical theory and computation
 2022 57 0
Is the non-additive kinetic potential always equal to the difference of effective potentials from inverting the Kohn–Sham equation?The Journal of chemical physics
 2022 62 25
Simulations of electric field gradient fluctuations and dynamics around sodium ions in ionic liquidsThe Journal of chemical physics
 2022 69 167
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials sciencePCCP. Physical chemistry chemical physics
 2022 104 2,969
Frontiers in Multiscale Modeling of Photoreceptor ProteinsPhotochemistry and Photobiology
 2021 423 511
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 packageThe Journal of chemical physics
 2021 57 44
The Challenge of Accurate Computation of Two-Photon Absorption Properties of Organic Chromophores in the Condensed PhaseJournal of chemical theory and computation
 2021 49 0
Benchmark of the Extension of Frozen-Density Embedding Theory to Nonvariational Correlated Methods: The Embedded-MP2 CaseJournal of chemical theory and computation
 2021 51 0
Frozen-Density Embedding Theory based simulations using experimental electron densities for the environment
 2020 285 911
Embedding-theory-based simulations using experimental electron densities for the environmentActa Crystallographica. A, Foundations of Crystallography
 2020 331 141
On the correlation potential in Frozen-Density Embedding TheoryJournal of Chemical Theory and Computation
 2020 483 352
OpenMolcas: From Source Code to InsightJournal of chemical theory and computation
 2019 60 0
The Origin of the Solvatochromism in Organic Fluorophores with Flexible Side Chains: A Case Study of Flugi-2Journal of Physical Chemistry. A
 2019 442 302
Extension of frozen-density embedding theory for non-variational embedded wavefunctionsJournal of Chemical Physics
 2019 328 172
The deconvolution analysis of ATR-FTIR spectra of diacetylene during UV exposureSpectrochimica Acta. A, Molecular and Biomolecular Spectroscopy
 2019 352 0
Explicit vs. implicit electronic polarisation of environment of an embedded chromophore in frozen-density embedding theoryPhysical Chemistry Chemical Physics
 2018 293 0
Nonadditive kinetic potentials from inverted Kohn-Sham problemInternational Journal of Quantum Chemistry
 2018 297 1
Size extensivity of elastic properties of alkane fragmentsJournal of Molecular Modeling
 2018 522 243
Benchmark of Excitation Energy Shifts from Frozen-Density Embedding Theory: Introduction of a Density-Overlap-Based Applicability ThresholdJournal of Chemical Theory and Computation
 2018 288 0
Implementation and Application of the Frozen Density Embedding Theory with the Algebraic Diagrammatic Construction Scheme for the Polarization Propagator up to Third OrderJournal of Chemical Theory and Computation
 2017 606 478
First time combination of frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator of second orderThe Journal of chemical physics
 2016 587 399
Looking for the Origin of Allosteric Cooperativity in MetallopolymersChemistry
 2016 665 4
Fluorescence quantum yield rationalized by the magnitude of the charge transfer in π-conjugated terpyridine derivativesPCCP. Physical chemistry chemical physics
 2016 667 0
Homogeneity properties of the embedding potential in frozen-density embedding theoryMolecular physics
 2016 651 0
Inside Back Cover: Looking for the Origin of Allosteric Cooperativity in Metallopolymers (Chem. Eur. J. 24/2016)Chemistry - A European Journal
 2016 184 77
Frozen-density embedding theory with average solvent charge densities from explicit atomistic simulationsPCCP. Physical chemistry chemical physics
 2016 673 3
Orthogonality of embedded wave functions for different states in frozen-density embedding theoryThe Journal of chemical physics
 2015 673 516
Ion Pair−π InteractionsJournal of the American Chemical Society
 2015 787 351
Rigid Urea and Self-Healing Thiourea Ethanolamine MonolayersLangmuir
 2015 692 1
Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic StructureChemical reviews
 2015 744 634
Anion-π and Cation-π Interactions on the Same SurfaceAngewandte Chemie
 2014 725 389
Nonuniform Continuum Model for Solvatochromism Based on Frozen-Density Embedding TheoryChemPhysChem
 2014 780 425
Spectral Tuning of Rhodopsin and Visual Cone PigmentsJournal of the American Chemical Society
 2014 672 0
Atomic shell structure from the Single-Exponential Decay DetectorThe Journal of chemical physics
 2014 748 477
Non-uniform Continuum Model for Solvated Species Based on Frozen-Density Embedding Theory: The Study Case of Solvatochromism of Coumarin 153Chimia
 2014 642 0
Embedding potentials for excited states of embedded speciesThe Journal of chemical physics
 2014 737 441
How to choose the frozen density in Frozen-Density Embedding Theory-based numerical simulations of local excitations?Theoretical Chemistry accounts
 2014 756 2
Extracting Information about Chemical Bonding from Molecular Electron Densities via Single Exponential Decay Detector (SEDD)Chimia
 2013 753 458
Non-Additive Kinetic Energy and Potential in Analytically Solvable Systems and Their Approximated CounterpartsRecent Progress in Orbital-free Density Functional Theory
 2013 775 436
First-principles simulation of the absorption bands of fluorenone in zeolite LPCCP. Physical chemistry chemical physics
 2013 640 0
Semilocal Approximations for the Kinetic EnergyRecent Progress in Orbital-free Density Functional Theory
 2013 687 596
Exact non-additive kinetic potentials in realistic chemical systemsThe Journal of chemical physics
 2012 730 524
Revealing the Bonding Pattern from the Molecular Electron Density Using Single Exponential Decay Detector: An Orbital-Free Alternative to the Electron Localization FunctionChemPhysChem
 2012 699 0
Pure-state noninteracting v-representability of electron densities from Kohn-Sham calculations with finite basis setsPhysical review, A, Atomic, molecular, and optical physics
 2012 813 490
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 ResultsProgress in Theoretical Chemistry and Physics
 2012 778 0
Embedding vs Supermolecular Strategies in Evaluating the Hydrogen-Bonding-Induced Shifts of Excitation EnergiesJournal of chemical theory and computation
 2011 739 0
The Importance of Going beyond Coulombic Potential in Embedding Calculations for Molecular Properties: The Case of Iso-G for Biliverdin in Protein-Like EnvironmentJournal of chemical theory and computation
 2011 664 0
Importance of the Intermolecular Pauli Repulsion in Embedding Calculations for Molecular Properties: The Case of Excitation Energies for a Chromophore in Hydrogen-Bonded EnvironmentsThe journal of physical chemistry. A
 2011 820 1
Self-consistency in frozen-density embedding theory based calculationsThe Journal of chemical physics
 2011 669 0
Multi-scale modelling of solvatochromic shifts from frozen-density embedding theory with non-uniform continuum model of the solvent: the coumarin 153 casePCCP. Physical chemistry chemical physics
 2011 625 0
Comment on “Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds” [J. Chem. Phys. 132, 164101 (2010)]The Journal of chemical physics
 2011 695 0
Optimizing Sensitization Processes in Dinuclear Luminescent Lanthanide Oligomers: Selection of Rigid Aromatic SpacersJournal of the American Chemical Society
 2011 712 0
Thermal Desorption, Vibrational Spectroscopic, and DFT Computational Studies of the Complex Manganese Borohydrides Mn(BH4)2 and [Mn(BH4)4]2−Journal of physical chemistry. C
 2010 841 1
Modeling Solvatochromic Shifts Using the Orbital-Free Embedding Potential at Statistically Mechanically Averaged Solvent DensityThe journal of physical chemistry. A
 2010 660 0
Physical chemistry at the University of GenevaChimia
 2009 960 1,037
Cooperative effect of hydrogen-bonded chains in the environment of a π → π* chromophoreThe journal of physical chemistry. A
 2009 685 502
Linearized orbital-free embedding potential in self-consistent calculationsInternational journal of quantum chemistry
 2009 763 455
Orbital-free effective embedding potential: Density-matrix functional theory caseInternational journal of quantum chemistry
 2009 682 0
Orbital-free embedding effective potential in analytically solvable casesProgress in theoretical chemistry and physics
 2009 650 0
Embedding a multideterminantal wave function in an orbital-free environmentPhysical review, A, Atomic, molecular, and optical physics
 2008 736 549
The energy-differences based exact criterion for testing approximations to the functional for the kinetic energy of non-interacting electronsJournal of physics. A, mathematical and general
 2008 712 476
Orbital-free effective embedding potential at nuclear cuspsThe Journal of chemical physics
 2008 652 0
LiSc(BH4)4: A Novel Salt of Li+ and Discrete Sc(BH4)4− Complex AnionsThe journal of physical chemistry. A
 2008 793 642
Equilibrium Geometries of Noncovalently Bound Intermolecular Complexes Derived from Subsystem Formulation of Density Functional TheoryJournal of chemical theory and computation
 2007 748 703
Comment on "On the original proof by reductio ad absurdum of the Hohenberg-Kohn theorem for many-electron Coulomb systems"International journal of quantum chemistry
 2007 778 598
Interaction energies in non-covalently bound intermolecular complexes derived using the subsystem formulation of density functional theoryJournal of molecular modeling
 2007 667 404
Hohenberg-Kohn-Sham density functional theoryMolecular Materials with Specific Interactions – Modeling and Design
 2007 1,193 0
Nonlinearity of the Bifunctional of the Nonadditive Kinetic Energy: Numerical Consequences in Orbital-Free Embedding CalculationsJournal of chemical theory and computation
 2006 677 421
On the electron leak problem in orbital-free embedding calculationsThe Journal of chemical physics
 2006 695 433
Mechanism of Nitrate Reduction by Desulfovio desulfuricans Nitrate Reductase - A Theoretical InvestigationChemistry
 2006 717 992
One-electron equations for embedded electron density: challenge for theory and practical payoffs in multi-level modeling of complex polyatomic systemsComputational chemistry : reviews of current trends, Vol. 10
 2006 893 6
Water trapped in dibenzo-18-crown-6: theoretical and spectroscopic (IR, Raman) studiesSpectrochimica acta. Part A, Molecular and biomolecular spectroscopy
 2006 809 547
Effect of the f-Orbital Delocalization on the Ligand-Field Splitting Energies in Lanthanide-Containing ElpasolitesJournal of chemical theory and computation
 2006 1,027 780
Interaction energies in hydrogen-bonded systems: A testing ground for subsystem formulation of density-functional theoryThe Journal of chemical physics
 2006 727 534
Optical and vibrational properties of (MnF6)4- complexes in cubic fluoroperovskites: insight through embedding calculations using Kohn-Sham equations with constrained electron densityJournal of physics. Condensed matter
 2006 1,012 574
Approximating the kinetic energy functional Ts[ρ]: lessons from four-electron systemsMolecular physics
 2005 752 460
Theoretical Study of Neutral and Cationic Complexes Involving PhenolInternational journal of quantum chemistry
 2005 727 405
Study of Mn2+-doped fluoroperovskites by means of the Kohn-Sham Constrained Electron Density embedding formalismLecture Series on Computer and Computational Sciences
 2005 621 0
The basis set effect on the results of the minimization of the total energy bifunctional E[ρA,ρB]International journal of quantum chemistry
 2005 730 330
Ground States, Excited States, and Metal-Ligand Bonding in Rare Earth Hexachloro Complexes: A DFT-Based Ligand Field StudyInorganic chemistry
 2005 769 1,505
Modeling solvent effects on electron spin resonance hyperfine couplings by frozen-density embeddingThe Journal of chemical physics
 2005 629 628
Adaptive grid technique for computer simulations of condensed matter using orbital-free embedding formalismLecture Series on Computer and Computational Sciences
 2005 645 0
Orbital-free embedding applied to the calculation of induced dipole moments in CO2.. X( X=He, Ne, Ar, Kr, Xe, Hg) van der Waals complexesThe Journal of chemical physics
 2005 702 453
One-Electron Equations for Embedded Electron Density and Their Applications to Study Electronic Structure of Atoms and Molecules in Condensed PhaseChimia
 2005 664 387
The merits of the frozen-density embedding scheme to model solvatochromic shiftsThe Journal of chemical physics
 2005 708 740
An Explicit Quantum Chemical Method for Modeling Large Solvation Shells Applied to Aminocoumarin C151The journal of physical chemistry. A
 2005 721 571
Preface to the symposium: explicit density functional of the kinetic energy in computer simulations at atomistic levelLecture series on computer and computational sciences. Vol. 4, pt. B
 2005 591 0
Comparative Infra-Red, Raman, and Natural Bond Orbital Analyses of King's SultamHelvetica chimica acta
 2004 751 680
Quantum Chemistry "Without Orbitals" - An Old Idea and Recent DevelopmentsChimia
 2004 691 0
Hydrogen-Bonding-Induced Shifts of the Excitation Energies in Nucleic Acid Bases: An Interplay between Electrostatic and Electron Density Overlap EffectsJournal of the American Chemical Society
 2004 646 0
Pi-Stacking Behavior of Selected Nitrogen-Containing PAHsThe journal of physical chemistry. A
 2004 718 0
Application of the density functional theory derived orbital-free embedding potential to calculate the splitting energies of lanthanide cations inchloroelpasolite crystalsChemical physics letters
 2004 637 656
Theoretical Investigation of the Anion Binding Affinities of the Uranyl Salophene ComplexesThe journal of physical chemistry. A
 2004 690 0
Generalization of the Kohn-Sham Equations with Constrained Electron Density (KSCED) Formalism and its Time-Dependent Response Theory FormulationInternational journal of quantum chemistry
 2004 681 1
Exact inequality involving the kinetic energy functional Ts[rho] and pairs of electron densitiesJournal of physics. A, mathematical and general
 2003 637 0
A Highly Configurationally Stable [4]Heterohelicenium CationAngewandte Chemie. International edition in English
 2003 720 1,105
A Highly Configurationally Stable [4]Heterohelicenium CationAngewandte Chemie
 2003 613 1
An experimental and theoretical study of [RhCl(PF3)2]2 fragmentationPCCP. Physical chemistry chemical physics
 2003 684 0
Gradient-free and gradient-dependent approximations in the total energy bifunctional for weakly overlapping electron densitiesThe Journal of chemical physics
 2003 665 0
Density functional theory study of homologous organometallic molecules of the [RhXL2]2 (X=Cl, Br, or I); L=CO, PH3, or PF3) typeMolecular physics
 2003 724 0
Density Functional Study of a Helical Organic CationChimia
 2003 682 0
Physisorption of Molecular Hydrogen on Polycyclic Aromatic Hydrocarbons: A Theoretical StudyJournal of Physical Chemistry. B
 2002 705 0
Spin-densities in charge-transfer complexes derived from DFT calculations using an orbital-free embedding scheme for interacting subsystemsRecent advances in density functional methods : Proceedings of the DFT99 Conference
 2002 702 0
Link between the Kinetic- and Exchange-Energy Functionals in the Generalized Gradient ApproximationInternational journal of quantum chemistry
 2002 682 0
Development of Novel Computational Strategies to Match the Challenges of Supramolecular Chemistry, Biochemistry, and Materials ScienceChimia
 2002 693 0
Intermolecular interaction energies from the total energy bi-functional. A case study of carbazole complexesThe Journal of chemical physics
 2002 722 0
Introduction of the explicit long-range nonlocality as an alternative to the gradient expansion approximation for the kinetic-energy functionalChemical physics letters
 2002 694 445
Comment on: "Prediction of Electronic Excited States of Adsorbates on Metal Surfaces from First Principles" Phys. Rev. Lett., vol. 86 (2001) p.5954 by Kluener et alPhysical review letters
 2002 592 0
Properties of CO adsorbed in ZSM5 Zeolite. Density Functional Theory Study Using the Embedding Scheme Based on Electron Density PartitioningThe Journal of chemical physics
 2001 786 0
Theoretical prediction of IR spectra of guest molecules in zeolites : the stretching frequency of CO adsorbed at various cationic sites in ZSM-5Studies in surface science and catalysis. Vol. 135. Proceedings of the 13th Int. Zeolite Conference
 2001 604 0
Theoretical Study of the Benzene Dimer by the Density-Functional-Theory Formalism Based on Electron-Density PartitioningHelvetica chimica acta
 2001 599 0
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)]The Journal of chemical physics
 2000 604 0
Constraining the Electron Densities in DFT Method as an Effective Way for Ab Initio Studies of Metal-Catalyzed reactionsJournal of computational chemistry
 2000 612 0
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 matricesChemical physics letters
 1999 679 0
Density functional theory with an approximate kinetic energy functional applied to study structure and stability of weak van der Waals complexesThe Journal of chemical physics
 1998 727 0
Study of the physisorption of CO on the MgO(110) surface using the approach of Kohn-Sham equations with constrained electron densityJournal of molecular structure. Theochem
 1998 740 420
Theoretical study of the physisorption of CO on metal oxide surfaces using the KSCED-DFT approachCollection of Czechoslovak Chemical Communications
 1998 611 2
Applications of density functional theory to biological systemsMolecular orbital calculations for biological systems
 1998 66 0
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 gradientsThe journal of physical chemistry. A
 1997 712 0
Density Functional Theory with approximate kinetic energy functionals applied to hydrogen bondsThe Journal of chemical physics
 1997 747 0
Calculations of chemical processes in solution by density-functional and other quantum-mechanical techniquesDensity functional methods : applications in chemistry and materials science
 1997 604 1
Kohn-Sham equations with constrained electron density : the effect of various kinetic energy functional parametrizations on the ground state molecular propertiesInternational journal of quantum chemistry
 1997 722 0
Ab-initio Frozen Density Functional Calculations of Proton Transfer Reactions in SolutionJournal of physical chemistry. C
 1996 750 0
Accuracy of approximate kinetic energy functionals in the model of Kohn-Sham equations with constrained electron density : the FH···NCH complex as a test caseThe Journal of chemical physics
 1996 741 0
Kohn-Sham equations with constrained electron density : an iterative evaluation of the ground-state electron density of interacting moleculesChemical physics letters
 1996 812 844
Ab Initio free Energy Perturbation Calculations of Solvation Free Energy Using Frozen Density Functional ApproachJournal of physical chemistry. C
 1994 543 0
Frozen Density Functional Approach for ab-initio Calculations of Solvated MoleculesJournal of physical chemistry. C
 1993 698 0
Quantum-mechanical calculations of solvation free energies. A combined ab initio pseudopotential free-energy perturbation approachThe Journal of chemical physics
 1992 815 0
A Discrete vs. Continuum Model of Electronic Polarization in ProteinsInternational journal of modern physics C
 1991 515 0
Estimation of free energy systematic errors of globular proteins surrounded by finite water clustersMolecular simulation
 1991 598 0
Organization of polar groups of 9 kd calbindin around Ca2+ ions bound to the protein: a microdielectric studyProtein engineering, design & selection
 1990 623 0
Animation: a useful tool for protein molecular dynamicists, applied to hydrogen bonds in the active site of elastaseJournal of molecular graphics
 1989 636 0
Calculations of the conformational properties of acyclonucleosides: Part 2. Comparison of active and nonactive compoundsJournal of molecular structure. Theochem
 1988 552 0
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