Search Results - "Szczesniak, Małgorzata M."

Density-Dependent Onset of the Long-Range Exchange: A Key to Donor–Acceptor Properties by Modrzejewski, Marcin, Rajchel, Łukasz, Chalasinski, Grzegorz, Szczesniak, Małgorzata M

“…Quantum mechanical methods based on the density functional theory (DFT) offer a realistic possibility of first-principles design of organic donor–acceptor…”
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Water Soluble Host–Guest Chemistry Involving Aromatic N-Oxides and Sulfonateresorcinarene by Twum, Kwaku, Schileru, Nicholas, Elias, Bianca, Feder, Jordan, Yaqoo, Leena, Puttreddy, Rakesh, Szczesniak, Małgorzata M., Beyeh, Ngong Kodiah

“…Resorcinarenes decorated with sulfonate groups are anionic in nature and water soluble with a hydrophobic electron-rich interior cavity. These receptors are…”
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Reassessing the Role of σ Holes in Noncovalent Interactions: It is Pauli Repulsion that Counts by Szczęśniak, Małgorzata M, Chałasinski, Grzegorz

“…A number of prototypical weak electron donor-electron acceptor complexes are investigated by the Symmetry Adapted Perturbation Theory, some of which belong to…”
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Range-Separated meta-GGA Functional Designed for Noncovalent Interactions by Modrzejewski, Marcin, Chałasiński, Grzegorz, Szczęśniak, Małgorzata M

“…The accuracy of applying density functional theory to noncovalent interactions is hindered by errors arising from low-density regions of interaction-induced…”
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State of the Art and Challenges of the ab Initio Theory of Intermolecular Interactions by Chalasinski, Grzegorz, Szcz niak, Malgorzata M.

“…The current state of the ab initio theory of van der Waals interactions is discussed, as well as the spectacular successes in ab initio predictions of the…”
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Assessment of SAPT(DFT) with meta-GGA functionals by Hapka, Michał, Modrzejewski, Marcin, Chałasiński, Grzegorz, Szczęśniak, Małgorzata M.

“…This work examines the suitability of meta-GGA functionals for symmetry-adapted perturbation theory (SAPT) calculations. The assessment is based on the…”
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Noncovalent interactions determine the conformation of aurophilic complexes with 2-mercapto-4-methyl-5-thiazoleacetic acid ligands by Hapka, Michał, Dranka, Maciej, Orłowska, Katarzyna, Chałasiński, Grzegorz, Szczęśniak, Małgorzata M, Zachara, Janusz

“…We report the synthesis of three gold(i) complexes [Au(H(2)-mmta)(2)]Cl·(3)H(2)O (1), Na(3)[Au(mmta)(2)]·6H(2)O (2) and Na(3)[Au(mmta)(2)]·10.5H(2)O (3)…”
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Density functional theory approach to noncovalent interactions via monomer polarization and Pauli blockade by Rajchel, Łukasz, Zuchowski, Piotr S, Szcześniak, Małgorzata M, Chałasiński, Grzegorz

“…We propose a "DFT+dispersion" treatment which avoids double counting of dispersion terms by deriving the dispersion-free density functional theory (DFT)…”
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Aurophilic Interactions from Wave Function, Symmetry-Adapted Perturbation Theory, and Rangehybrid Approaches by Liu, Ru-Fen, Franzese, Christina A, Malek, Ryan, Żuchowski, Piotr S, Ángyán, János G, Szczȩśniak, Małgorzata M, Chałasiński, Grzegorz

“…The aurophilic interaction is examined in three model systems Au2(3Σg +), (AuH)2, and (HAuPH3)2 which contain interactions of pairs of the Au centers in the…”
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Origins of Structure and Energetics of van der Waals Clusters from ab Initio Calculations by Chalasinski, Grzegorz, Szczesniak, Malgorzata M

“…The state-of-the-art ab initio theory of van der Waals interactions at the post-Hartree-Fock level of theory is described, and the results for specific…”
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On the Nature of Luminescence Thermochromism of Multinuclear Copper(I) Benzoate Complexes in the Crystalline State by Jarzembska, Katarzyna, Hapka, Michał, Kamiński, Radosław, Bury, Wojciech, Kutniewska, Sylwia, Szarejko, Dariusz, Szczęśniak, Małgorzata

“…A model luminescent [(PhCO2)4Cu4] (Cu4) complex in the crystalline state was investigated via combined crystallographic and spectroscopic techniques…”
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Assessment of Newest Meta-GGA Hybrids for Late Transition Metal Reactivity: Fractional Charge and Fractional Spin Perspective by Modrzejewski, Marcin, Chalasinski, Grzegorz, Szczesniak, Malgorzata M

“…In recent years there has been a significant interest of DFT community in the development of new (hybrid) meta-generalized gradient approximations (meta-GGAs),…”
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Derivation of the supermolecular interaction energy from the monomer densities in the density functional theory by Rajchel, Łukasz, Żuchowski, Piotr S., Szczęśniak, Małgorzata M., Chałasiński, Grzegorz

“…The supermolecular energy bifunctional is formulated in terms of mutually orthogonal sets of orbitals of the constituent monomers. Numerical implementation of…”
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Interactions of ThO(X) with He, Ne and Ar from the ab initio coupled cluster and symmetry adapted perturbation theory calculations by Sayfutyarova, Elvira R., Buchachenko, Alexei A., Hapka, Michal, Szczęśniak, Małgorzata M., Chałasiński, Grzegorz

“…ThO–He potential energy surface has a peculiar topology with the global minimum in the bent He–OTh configuration, local minimum in the collinear He–ThO…”
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Study of KrO− and KrO via Slow Photoelectron Velocity-Map Imaging Spectroscopy and ab Initio Calculations by Garand, Etienne, Buchachenko, Alexei A, Yacovitch, Tara I, Szczȩśniak, Małgorzata M, Neumark, Daniel M

“…The high-resolution photoelectron spectrum of KrO− was obtained using slow electron velocity-map imaging (SEVI). The SEVI spectrum reveals numerous vibronic…”
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A density functional theory approach to noncovalent interactions via interacting monomer densities by Rajchel, Łukasz, Żuchowski, Piotr S, Hapka, Michał, Modrzejewski, Marcin, Szczęśniak, Małgorzata M, Chałasiński, Grzegorz

“…A recently proposed "DFT + dispersion" treatment (Rajchel et al., Phys. Rev. Lett., 2010, 104, 163001) is described in detail and illustrated by more examples…”
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Study of ArO− and ArO via Slow Photoelectron Velocity-Map Imaging Spectroscopy and Ab Initio Calculations by Garand, Etienne, Buchachenko, Alexei A, Yacovitch, Tara I, Szcześniak, Małgorzata M, Chałasiński, Grzegorz, Neumark, Daniel M

“…The high-resolution photoelectron spectrum of ArO− was obtained using slow electron velocity-map imaging (SEVI). The SEVI spectrum reveals well-resolved…”
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Employing Range Separation on the meta-GGA Rung: New Functional Suitable for Both Covalent and Noncovalent Interactions by Modrzejewski, Marcin, Hapka, Michal, Chalasinski, Grzegorz, Szczesniak, Malgorzata M

“…We devise a scheme for converting an existing exchange functional into its range-separated hybrid variant. The underlying exchange hole of the Becke-Roussel…”
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Diffuse basis functions for small-core relativistic pseudopotential basis sets and static dipole polarizabilities of selected lanthanides La, Sm, Eu, Tm and Yb by Buchachenko, Alexei A., Chałasiński, Grzegorz, Szczȩśniak, Małgorzata M.

“…The compact sets of the diffuse functions are suggested for better description of the polarization properties of the lanthanide atoms using the small-core…”
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Interactions in Open-Shell Clusters:  Ab Initio Study of Pre-reactive Complex O(3P) + HCl by Rode, Joanna E, Klos, Jacek, Rajchel, Lukasz, Szczesniak, Malgorzata M, Chalasinski, Grzegorz, Buchachenko, Alexei A

“…Van der Waals interactions between the ground-state triplet O(3P) atom and the closed-shell HCl molecule are investigated in the pre-reactive region. Three…”
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