Search Results - "Wesołowski, Tomasz A"

Importance of the Intermolecular Pauli Repulsion in Embedding Calculations for Molecular Properties: The Case of Excitation Energies for a Chromophore in Hydrogen-Bonded Environments by Fradelos, Georgios, Wesołowski, Tomasz A

“…In embedding methods such as those labeled commonly as QM/MM, the embedding operator is frequently approximated by the electrostatic potential generated by…”
Get full text

Spectral Tuning of Rhodopsin and Visual Cone Pigments by Zhou, Xiuwen, Sundholm, Dage, Wesołowski, Tomasz A, Kaila, Ville R. I

“…Retinal is the light-absorbing biochromophore responsible for the activation of vision pigments and light-driven ion pumps. Nature has evolved molecular tuning…”
Get full text

Origin of the Solvatochromism in Organic Fluorophores with Flexible Side Chains: A Case Study of Flugi‑2 by Wolff, Franziska E, Höfener, Sebastian, Elstner, Marcus, Wesołowski, Tomasz A

“…The emission band for Flugi-2 solvated in dimethyl sulfoxide (DMSO) is obtained from the combined quantum–classical simulations in which the quantum…”
Get full text

Embedding vs Supermolecular Strategies in Evaluating the Hydrogen-Bonding-Induced Shifts of Excitation Energies by Fradelos, Georgios, Lutz, Jesse J, Wesołowski, Tomasz A, Piecuch, Piotr, Włoch, Marta

“…Shifts in the excitation energy of the organic chromophore, cis-7-hydroxyquinoline (cis-7HQ), corresponding to the π → π* transition in cis-7HQ and induced by…”
Get full text

Embedding a multideterminantal wave function in an orbital-free environment by Wesołowski, Tomasz A.

Get full text

Equilibrium Geometries of Noncovalently Bound Intermolecular Complexes Derived from Subsystem Formulation of Density Functional Theory by Dułak, Marcin, Kamiński, Jakub W, Wesołowski, Tomasz A

“…The subsystem formulation of density functional theory is used to obtain equilibrium geometries and interaction energies for a representative set of…”
Get full text

OpenMolcas: From Source Code to Insight by Fdez. Galván, Ignacio, Vacher, Morgane, Alavi, Ali, Angeli, Celestino, Aquilante, Francesco, Autschbach, Jochen, Bao, Jie J, Bokarev, Sergey I, Bogdanov, Nikolay A, Carlson, Rebecca K, Chibotaru, Liviu F, Creutzberg, Joel, Dattani, Nike, Delcey, Mickaël G, Dong, Sijia S, Dreuw, Andreas, Freitag, Leon, Frutos, Luis Manuel, Gagliardi, Laura, Gendron, Frédéric, Giussani, Angelo, González, Leticia, Grell, Gilbert, Guo, Meiyuan, Hoyer, Chad E, Johansson, Marcus, Keller, Sebastian, Knecht, Stefan, Kovačević, Goran, Källman, Erik, Li Manni, Giovanni, Lundberg, Marcus, Ma, Yingjin, Mai, Sebastian, Malhado, João Pedro, Malmqvist, Per Åke, Marquetand, Philipp, Mewes, Stefanie A, Norell, Jesper, Olivucci, Massimo, Oppel, Markus, Phung, Quan Manh, Pierloot, Kristine, Plasser, Felix, Reiher, Markus, Sand, Andrew M, Schapiro, Igor, Sharma, Prachi, Stein, Christopher J, Sørensen, Lasse Kragh, Truhlar, Donald G, Ugandi, Mihkel, Ungur, Liviu, Valentini, Alessio, Vancoillie, Steven, Veryazov, Valera, Weser, Oskar, Wesołowski, Tomasz A, Widmark, Per-Olof, Wouters, Sebastian, Zech, Alexander, Zobel, J. Patrick, Lindh, Roland

“…In this Article we describe the OpenMolcas environment and invite the computational chemistry community to collaborate. The open-source project already…”
Get full text

Interaction energies in non-covalently bound intermolecular complexes derived using the subsystem formulation of density functional theory by Dułak, Marcin, Wesołowski, Tomasz A

“…Interaction energies for a representative sample of 39 intermolecular complexes are calculated using two computational approaches based on the subsystem…”
Get full text

Nonlinearity of the Bifunctional of the Nonadditive Kinetic Energy:  Numerical Consequences in Orbital-Free Embedding Calculations by Dułak, Marcin, Wesołowski, Tomasz A

“…The bifunctional of the nonadditive kinetic energy in the reference system of noninteracting electrons ( [ρA, ρB] = T s[ρA + ρB] − T s[ρA] − T s[ρB]) is the…”
Get full text

Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure by Wesolowski, Tomasz A, Shedge, Sapana, Zhou, Xiuwen

Get full text

Water trapped in dibenzo-18-crown-6: Theoretical and spectroscopic (IR, Raman) studies by Dułak, Marcin, Bergougnant, Rémi, Fromm, Katharina M., Hagemann, Hans R., Robin, Adeline Y., Wesołowski, Tomasz A.

“…Experimental (IR and Raman) and theoretical (Kohn-Sham calculations) methods are used in a combined analysis aimed at refining the available structural data…”
Get full text

Modeling Solvatochromic Shifts Using the Orbital-Free Embedding Potential at Statistically Mechanically Averaged Solvent Density by Kaminski, Jakub W, Gusarov, Sergey, Wesolowski, Tomasz A, Kovalenko, Andriy

“…The correspondence between the exact embedding potential and the pair of the electron densitiesthat of the embedded molecule and that of its environment…”
Get full text

Frontiers in Multiscale Modeling of Photoreceptor Proteins by Mroginski, Maria‐Andrea, Adam, Suliman, Amoyal, Gil S., Barnoy, Avishai, Bondar, Ana‐Nicoleta, Borin, Veniamin A., Church, Jonathan R., Domratcheva, Tatiana, Ensing, Bernd, Fanelli, Francesca, Ferré, Nicolas, Filiba, Ofer, Pedraza‐González, Laura, González, Ronald, González‐Espinoza, Cristina E., Kar, Rajiv K., Kemmler, Lukas, Kim, Seung Soo, Kongsted, Jacob, Krylov, Anna I., Lahav, Yigal, Lazaratos, Michalis, NasserEddin, Qays, Navizet, Isabelle, Nemukhin, Alexander, Olivucci, Massimo, Olsen, Jógvan Magnus Haugaard, Pérez de Alba Ortíz, Alberto, Pieri, Elisa, Rao, Aditya G., Rhee, Young Min, Ricardi, Niccolò, Sen, Saumik, Solov'yov, Ilia A., De Vico, Luca, Wesolowski, Tomasz A., Wiebeler, Christian, Yang, Xuchun, Schapiro, Igor

“…This perspective article highlights the challenges in the theoretical description of photoreceptor proteins using multiscale modeling, as discussed at the…”
Get full text

The deconvolution analysis of ATR-FTIR spectra of diacetylene during UV exposure by Ortuso, Roberto D., Ricardi, Niccolò, Bürgi, Thomas, Wesolowski, Tomasz A., Sugihara, Kaori

“…We performed a detailed deconvolution analysis of ATR-FTIR peaks of a common diacetylene, 10,12-tricosadiynoic acid (TRCDA) during the polymerization and the…”
Get full text

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

“…The theoretically calculated dimerization-induced shifts of the lowest excitation energies in two model systems, adenine−thymine and guanine−cytosine base…”
Get full text

Looking for the Origin of Allosteric Cooperativity in Metallopolymers by Babel, Lucille, Hoang, Thi Nhu Y, Guénée, Laure, Besnard, Céline, Wesolowski, Tomasz A., Humbert-Droz, Marie, Piguet, Claude

“…The basic concept of allosteric cooperativity used in biology, chemistry and physics states that any change in the intermolecular host–guest interactions…”
Get full text

LiSc(BH4)4: A Novel Salt of Li+ and Discrete Sc(BH4)4 − Complex Anions by Hagemann, Hans, Longhini, Moïse, Kaminski, Jakub W, Wesolowski, Tomasz A, Černý, Radovan, Penin, Nicolas, Sørby, Magnus H, Hauback, Bjørn C, Severa, Godwin, Jensen, Craig M

“…LiSc(BH4)4 has been prepared by ball milling of LiBH4 and ScCl3. Vibrational spectroscopy indicates the presence of discrete Sc(BH4)4 − ions. DFT calculations…”
Get full text

Optimizing Sensitization Processes in Dinuclear Luminescent Lanthanide Oligomers: Selection of Rigid Aromatic Spacers by Lemonnier, Jean-François, Guénée, Laure, Beuchat, César, Wesolowski, Tomasz A, Mukherjee, Prasun, Waldeck, David H, Gogick, Kristy A, Petoud, Stéphane, Piguet, Claude

“…This work illustrates a simple approach for optimizing the lanthanide luminescence in molecular dinuclear lanthanide complexes and identifies a particular…”
Get full text

On the Correlation Potential in Frozen-Density Embedding Theory by Wesolowski, Tomasz A

“…The correlation functional E c[ρ] known in Levy’s constrained search formulation of density functional theory is also one of the components of the energy…”
Get full text

An Explicit Quantum Chemical Method for Modeling Large Solvation Shells Applied to Aminocoumarin C151 by Neugebauer, Johannes, Jacob, Christoph R, Wesolowski, Tomasz A, Baerends, Evert Jan

“…The absorption spectra of aminocoumarin C151 in water and n-hexane solution are investigated by an explicit quantum chemical solvent model. We improved the…”
Get full text