Wesolowski, Tomasz Adam | Archive ouverte UNIGE

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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 Example	Journal of chemical theory and computation			2025	3	2
Symmetrized non-decomposable approximations of the non-additive kinetic energy functional	The Journal of chemical physics			2023	45	30
Fine-Tuning of Entangled Two-Photon Absorption by Controlling the One-Photon Absorption Properties of the Chromophore	The journal of physical chemistry letters			2023	251	0
Embedding Nonrigid Solutes in an Averaged Environment: A Case Study on Rhodopsins	Journal of chemical theory and computation			2023	59	34
Excitation Energies of Embedded Chromophores from Frozen-Density Embedding Theory Using State-Specific Electron Densities of the Environment	The journal of physical chemistry. A			2023	48	0
N-representability of the target density in Frozen-Density Embedding Theory based methods: Numerical significance and its relation to electronic polarization	The Journal of chemical physics			2022	74	52
A non-decomposable approximation on the complete density function space for the non-additive kinetic potential	The Journal of chemical physics			2022	96	198
Nuclear cusps and singularities in the nonadditive kinetic potential bifunctional from analytical inversion	Physical review, A			2022	49	0
Quantifying Fluctuations of Average Solvent Environments for Embedding Calculations	Journal of chemical theory and computation			2022	52	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	58	22
Simulations of electric field gradient fluctuations and dynamics around sodium ions in ionic liquids	The Journal of chemical physics			2022	63	129
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science	PCCP. Physical chemistry chemical physics			2022	97	1,187
Frontiers in Multiscale Modeling of Photoreceptor Proteins	Photochemistry and Photobiology			2021	419	368
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package	The Journal of chemical physics			2021	50	40
The Challenge of Accurate Computation of Two-Photon Absorption Properties of Organic Chromophores in the Condensed Phase	Journal of chemical theory and computation			2021	43	0
Benchmark of the Extension of Frozen-Density Embedding Theory to Nonvariational Correlated Methods: The Embedded-MP2 Case	Journal of chemical theory and computation			2021	47	0
Frozen-Density Embedding Theory based simulations using experimental electron densities for the environment				2020	275	446
Embedding-theory-based simulations using experimental electron densities for the environment	Acta Crystallographica. A, Foundations of Crystallography			2020	326	134
On the correlation potential in Frozen-Density Embedding Theory	Journal of Chemical Theory and Computation			2020	475	297
OpenMolcas: From Source Code to Insight	Journal of chemical theory and computation			2019	54	0
The Origin of the Solvatochromism in Organic Fluorophores with Flexible Side Chains: A Case Study of Flugi-2	Journal of Physical Chemistry. A			2019	436	270
Extension of frozen-density embedding theory for non-variational embedded wavefunctions	Journal of Chemical Physics			2019	323	156
The deconvolution analysis of ATR-FTIR spectra of diacetylene during UV exposure	Spectrochimica Acta. A, Molecular and Biomolecular Spectroscopy			2019	345	0
Explicit vs. implicit electronic polarisation of environment of an embedded chromophore in frozen-density embedding theory	Physical Chemistry Chemical Physics			2018	286	0
Nonadditive kinetic potentials from inverted Kohn-Sham problem	International Journal of Quantum Chemistry			2018	293	1
Size extensivity of elastic properties of alkane fragments	Journal of Molecular Modeling			2018	515	224
Benchmark of Excitation Energy Shifts from Frozen-Density Embedding Theory: Introduction of a Density-Overlap-Based Applicability Threshold	Journal of Chemical Theory and Computation			2018	283	0
Implementation and Application of the Frozen Density Embedding Theory with the Algebraic Diagrammatic Construction Scheme for the Polarization Propagator up to Third Order	Journal of Chemical Theory and Computation			2017	600	426
First time combination of frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator of second order	The Journal of chemical physics			2016	582	362
Looking for the Origin of Allosteric Cooperativity in Metallopolymers	Chemistry			2016	659	4
Fluorescence quantum yield rationalized by the magnitude of the charge transfer in π-conjugated terpyridine derivatives	PCCP. Physical chemistry chemical physics			2016	662	0
Homogeneity properties of the embedding potential in frozen-density embedding theory	Molecular physics			2016	646	0
Inside Back Cover: Looking for the Origin of Allosteric Cooperativity in Metallopolymers (Chem. Eur. J. 24/2016)	Chemistry - A European Journal			2016	177	70
Frozen-density embedding theory with average solvent charge densities from explicit atomistic simulations	PCCP. Physical chemistry chemical physics			2016	668	3
Orthogonality of embedded wave functions for different states in frozen-density embedding theory	The Journal of chemical physics			2015	666	434
Ion Pair−π Interactions	Journal of the American Chemical Society			2015	776	303
Rigid Urea and Self-Healing Thiourea Ethanolamine Monolayers	Langmuir			2015	686	1
Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure	Chemical reviews			2015	738	489
Anion-π and Cation-π Interactions on the Same Surface	Angewandte Chemie			2014	718	322
Nonuniform Continuum Model for Solvatochromism Based on Frozen-Density Embedding Theory	ChemPhysChem			2014	768	387
Spectral Tuning of Rhodopsin and Visual Cone Pigments	Journal of the American Chemical Society			2014	667	0
Atomic shell structure from the Single-Exponential Decay Detector	The Journal of chemical physics			2014	743	416
Non-uniform Continuum Model for Solvated Species Based on Frozen-Density Embedding Theory: The Study Case of Solvatochromism of Coumarin 153	Chimia			2014	637	0
Embedding potentials for excited states of embedded species	The Journal of chemical physics			2014	732	387
How to choose the frozen density in Frozen-Density Embedding Theory-based numerical simulations of local excitations?	Theoretical Chemistry accounts			2014	748	2
Extracting Information about Chemical Bonding from Molecular Electron Densities via Single Exponential Decay Detector (SEDD)	Chimia			2013	748	420
Non-Additive Kinetic Energy and Potential in Analytically Solvable Systems and Their Approximated Counterparts	Recent Progress in Orbital-free Density Functional Theory			2013	769	375
First-principles simulation of the absorption bands of fluorenone in zeolite L	PCCP. Physical chemistry chemical physics			2013	635	0
Semilocal Approximations for the Kinetic Energy	Recent Progress in Orbital-free Density Functional Theory			2013	680	475
Exact non-additive kinetic potentials in realistic chemical systems	The Journal of chemical physics			2012	724	470
Revealing the Bonding Pattern from the Molecular Electron Density Using Single Exponential Decay Detector: An Orbital-Free Alternative to the Electron Localization Function	ChemPhysChem			2012	695	0
Pure-state noninteracting v-representability of electron densities from Kohn-Sham calculations with finite basis sets	Physical review, A, Atomic, molecular, and optical physics			2012	809	424
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	Progress in Theoretical Chemistry and Physics			2012	769	0
Embedding vs Supermolecular Strategies in Evaluating the Hydrogen-Bonding-Induced Shifts of Excitation Energies	Journal of chemical theory and computation			2011	734	0
The Importance of Going beyond Coulombic Potential in Embedding Calculations for Molecular Properties: The Case of Iso-G for Biliverdin in Protein-Like Environment	Journal of chemical theory and computation			2011	657	0
Importance of the Intermolecular Pauli Repulsion in Embedding Calculations for Molecular Properties: The Case of Excitation Energies for a Chromophore in Hydrogen-Bonded Environments	The journal of physical chemistry. A			2011	812	1
Self-consistency in frozen-density embedding theory based calculations	The Journal of chemical physics			2011	661	0
Multi-scale modelling of solvatochromic shifts from frozen-density embedding theory with non-uniform continuum model of the solvent: the coumarin 153 case	PCCP. Physical chemistry chemical physics			2011	618	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	689	0
Optimizing Sensitization Processes in Dinuclear Luminescent Lanthanide Oligomers: Selection of Rigid Aromatic Spacers	Journal of the American Chemical Society			2011	703	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	835	1
Modeling Solvatochromic Shifts Using the Orbital-Free Embedding Potential at Statistically Mechanically Averaged Solvent Density	The journal of physical chemistry. A			2010	656	0
Physical chemistry at the University of Geneva	Chimia			2009	953	783
Cooperative effect of hydrogen-bonded chains in the environment of a π → π* chromophore	The journal of physical chemistry. A			2009	678	445
Linearized orbital-free embedding potential in self-consistent calculations	International journal of quantum chemistry			2009	757	418
Orbital-free effective embedding potential: Density-matrix functional theory case	International journal of quantum chemistry			2009	677	0
Orbital-free embedding effective potential in analytically solvable cases	Progress in theoretical chemistry and physics			2009	643	0
Embedding a multideterminantal wave function in an orbital-free environment	Physical review, A, Atomic, molecular, and optical physics			2008	728	494
The energy-differences based exact criterion for testing approximations to the functional for the kinetic energy of non-interacting electrons	Journal of physics. A, mathematical and general			2008	707	425
Orbital-free effective embedding potential at nuclear cusps	The Journal of chemical physics			2008	645	0
LiSc(BH4)4: A Novel Salt of Li+ and Discrete Sc(BH4)4− Complex Anions	The journal of physical chemistry. A			2008	783	549
Equilibrium Geometries of Noncovalently Bound Intermolecular Complexes Derived from Subsystem Formulation of Density Functional Theory	Journal of chemical theory and computation			2007	741	632
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	770	489
Interaction energies in non-covalently bound intermolecular complexes derived using the subsystem formulation of density functional theory	Journal of molecular modeling			2007	659	364
Hohenberg-Kohn-Sham density functional theory	Molecular Materials with Specific Interactions – Modeling and Design			2007	1,183	0
Nonlinearity of the Bifunctional of the Nonadditive Kinetic Energy: Numerical Consequences in Orbital-Free Embedding Calculations	Journal of chemical theory and computation			2006	668	391
On the electron leak problem in orbital-free embedding calculations	The Journal of chemical physics			2006	688	402
Mechanism of Nitrate Reduction by Desulfovio desulfuricans Nitrate Reductase - A Theoretical Investigation	Chemistry			2006	709	915
One-electron equations for embedded electron density: challenge for theory and practical payoffs in multi-level modeling of complex polyatomic systems	Computational chemistry : reviews of current trends, Vol. 10			2006	887	6
Water trapped in dibenzo-18-crown-6: theoretical and spectroscopic (IR, Raman) studies	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy			2006	800	507
Effect of the f-Orbital Delocalization on the Ligand-Field Splitting Energies in Lanthanide-Containing Elpasolites	Journal of chemical theory and computation			2006	1,021	728
Interaction energies in hydrogen-bonded systems: A testing ground for subsystem formulation of density-functional theory	The Journal of chemical physics			2006	719	495
Optical and vibrational properties of (MnF6)4- complexes in cubic fluoroperovskites: insight through embedding calculations using Kohn-Sham equations with constrained electron density	Journal of physics. Condensed matter			2006	1,001	500
Approximating the kinetic energy functional Ts[ρ]: lessons from four-electron systems	Molecular physics			2005	747	422
Theoretical Study of Neutral and Cationic Complexes Involving Phenol	International journal of quantum chemistry			2005	720	379
Study of Mn2+-doped fluoroperovskites by means of the Kohn-Sham Constrained Electron Density embedding formalism	Lecture Series on Computer and Computational Sciences			2005	616	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	724	285
Ground States, Excited States, and Metal-Ligand Bonding in Rare Earth Hexachloro Complexes: A DFT-Based Ligand Field Study	Inorganic chemistry			2005	760	1,307
Modeling solvent effects on electron spin resonance hyperfine couplings by frozen-density embedding	The Journal of chemical physics			2005	623	584
Adaptive grid technique for computer simulations of condensed matter using orbital-free embedding formalism	Lecture Series on Computer and Computational Sciences			2005	639	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 complexes	The Journal of chemical physics			2005	694	407
One-Electron Equations for Embedded Electron Density and Their Applications to Study Electronic Structure of Atoms and Molecules in Condensed Phase	Chimia			2005	656	341
The merits of the frozen-density embedding scheme to model solvatochromic shifts	The Journal of chemical physics			2005	703	710
An Explicit Quantum Chemical Method for Modeling Large Solvation Shells Applied to Aminocoumarin C151	The journal of physical chemistry. A			2005	717	532
Preface to the symposium: explicit density functional of the kinetic energy in computer simulations at atomistic level	Lecture series on computer and computational sciences. Vol. 4, pt. B			2005	585	0
Comparative Infra-Red, Raman, and Natural Bond Orbital Analyses of King's Sultam	Helvetica chimica acta			2004	746	645
Quantum Chemistry "Without Orbitals" - An Old Idea and Recent Developments	Chimia			2004	684	0
Hydrogen-Bonding-Induced Shifts of the Excitation Energies in Nucleic Acid Bases: An Interplay between Electrostatic and Electron Density Overlap Effects	Journal of the American Chemical Society			2004	641	0
Pi-Stacking Behavior of Selected Nitrogen-Containing PAHs	The journal of physical chemistry. A			2004	708	0
Application of the density functional theory derived orbital-free embedding potential to calculate the splitting energies of lanthanide cations inchloroelpasolite crystals	Chemical physics letters			2004	631	601
Theoretical Investigation of the Anion Binding Affinities of the Uranyl Salophene Complexes	The journal of physical chemistry. A			2004	681	0
Generalization of the Kohn-Sham Equations with Constrained Electron Density (KSCED) Formalism and its Time-Dependent Response Theory Formulation	International journal of quantum chemistry			2004	674	1
Exact inequality involving the kinetic energy functional Ts[rho] and pairs of electron densities	Journal of physics. A, mathematical and general			2003	633	0
A Highly Configurationally Stable [4]Heterohelicenium Cation	Angewandte Chemie. International edition in English			2003	710	930
A Highly Configurationally Stable [4]Heterohelicenium Cation	Angewandte Chemie			2003	607	1
An experimental and theoretical study of [RhCl(PF3)2]2 fragmentation	PCCP. Physical chemistry chemical physics			2003	678	0
Gradient-free and gradient-dependent approximations in the total energy bifunctional for weakly overlapping electron densities	The Journal of chemical physics			2003	658	0
Density functional theory study of homologous organometallic molecules of the [RhXL2]2 (X=Cl, Br, or I); L=CO, PH3, or PF3) type	Molecular physics			2003	718	0
Density Functional Study of a Helical Organic Cation	Chimia			2003	676	0
Physisorption of Molecular Hydrogen on Polycyclic Aromatic Hydrocarbons: A Theoretical Study	Journal of Physical Chemistry. B			2002	698	0
Spin-densities in charge-transfer complexes derived from DFT calculations using an orbital-free embedding scheme for interacting subsystems	Recent advances in density functional methods : Proceedings of the DFT99 Conference			2002	693	0
Link between the Kinetic- and Exchange-Energy Functionals in the Generalized Gradient Approximation	International journal of quantum chemistry			2002	678	0
Development of Novel Computational Strategies to Match the Challenges of Supramolecular Chemistry, Biochemistry, and Materials Science	Chimia			2002	685	0
Intermolecular interaction energies from the total energy bi-functional. A case study of carbazole complexes	The Journal of chemical physics			2002	713	0
Introduction of the explicit long-range nonlocality as an alternative to the gradient expansion approximation for the kinetic-energy functional	Chemical physics letters			2002	690	379
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 al	Physical review letters			2002	587	0
Properties of CO adsorbed in ZSM5 Zeolite. Density Functional Theory Study Using the Embedding Scheme Based on Electron Density Partitioning	The Journal of chemical physics			2001	776	0
Theoretical prediction of IR spectra of guest molecules in zeolites : the stretching frequency of CO adsorbed at various cationic sites in ZSM-5	Studies in surface science and catalysis. Vol. 135. Proceedings of the 13th Int. Zeolite Conference			2001	600	0
Theoretical Study of the Benzene Dimer by the Density-Functional-Theory Formalism Based on Electron-Density Partitioning	Helvetica chimica acta			2001	595	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	597	0
Constraining the Electron Densities in DFT Method as an Effective Way for Ab Initio Studies of Metal-Catalyzed reactions	Journal of computational chemistry			2000	606	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 matrices	Chemical physics letters			1999	675	0
Density functional theory with an approximate kinetic energy functional applied to study structure and stability of weak van der Waals complexes	The Journal of chemical physics			1998	720	0
Study of the physisorption of CO on the MgO(110) surface using the approach of Kohn-Sham equations with constrained electron density	Journal of molecular structure. Theochem			1998	733	403
Theoretical study of the physisorption of CO on metal oxide surfaces using the KSCED-DFT approach	Collection of Czechoslovak Chemical Communications			1998	604	2
Applications of density functional theory to biological systems	Molecular orbital calculations for biological systems			1998	62	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 gradients	The journal of physical chemistry. A			1997	705	0
Density Functional Theory with approximate kinetic energy functionals applied to hydrogen bonds	The Journal of chemical physics			1997	740	0
Calculations of chemical processes in solution by density-functional and other quantum-mechanical techniques	Density functional methods : applications in chemistry and materials science			1997	597	1
Kohn-Sham equations with constrained electron density : the effect of various kinetic energy functional parametrizations on the ground state molecular properties	International journal of quantum chemistry			1997	716	0
Ab-initio Frozen Density Functional Calculations of Proton Transfer Reactions in Solution	Journal of physical chemistry. C			1996	743	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 case	The Journal of chemical physics			1996	732	0
Kohn-Sham equations with constrained electron density : an iterative evaluation of the ground-state electron density of interacting molecules	Chemical physics letters			1996	805	773
Ab Initio free Energy Perturbation Calculations of Solvation Free Energy Using Frozen Density Functional Approach	Journal of physical chemistry. C			1994	539	0
Frozen Density Functional Approach for ab-initio Calculations of Solvated Molecules	Journal of physical chemistry. C			1993	693	0
Quantum-mechanical calculations of solvation free energies. A combined ab initio pseudopotential free-energy perturbation approach	The Journal of chemical physics			1992	808	0
A Discrete vs. Continuum Model of Electronic Polarization in Proteins	International journal of modern physics C			1991	511	0
Estimation of free energy systematic errors of globular proteins surrounded by finite water clusters	Molecular simulation			1991	592	0
Organization of polar groups of 9 kd calbindin around Ca2+ ions bound to the protein: a microdielectric study	Protein engineering, design & selection			1990	616	0
Animation: a useful tool for protein molecular dynamicists, applied to hydrogen bonds in the active site of elastase	Journal of molecular graphics			1989	631	0
Calculations of the conformational properties of acyclonucleosides: Part 2. Comparison of active and nonactive compounds	Journal of molecular structure. Theochem			1988	544	0