Przeglądaj według afiliacji "Faculty of Chemistry, University of Warsaw"
Wyświetlanie pozycji 1-16 z 16
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Analogy of the Reactions of Aromatic and Aliphatic π-Electrophiles with Nucleophiles
(MDPI, 2023)The aim of this essay is to disclose the similarity of a great variety of reactions that proceed between nucleophiles and pi-electrophiles—both aromatic and aliphatic. These reactions proceed via initial reversible addition, ... -
Density Functional Theory Approach to Noncovalent Interactions via Interacting Monomer Densities
(Royal Society of Chemistry, 2010-10-14)A recently proposed ”DFT+dispersion” treatment (Rajchel et al., Phys. Rev. Lett., 2010, 104, 163001) is described in detail and illustrated by more examples. The formalism derives the dispersion-free density functional ... -
Density-dependent onset of the long-range exchange: a key to donor-acceptor properties
(American Chemical Society, 2013-10-16)Quantum mechanical methods based on the density functional theory (DFT) offer a realistic possibility of first-principles design of organic donor–acceptor systems and engineered band gap materials. This promise is contingent ... -
Derivation of the Supermolecular Interaction Energy from the Monomer Densities in the Density Functional Theory
(Elsevier, 2010-01-25)The density functional theory (DFT) interaction energy of a dimer is rigorously derived from the monomer densities. To this end, the supermolecular energy bifunctional is formulated in terms of mutually orthogonal sets of ... -
A DFT Approach to Non-Covalent Interactions via Monomer Polarization and Pauli Blockade
(American Physical Society (APS), 2010-04-23)We propose a~"DFT+dispersion" treatment which avoids double counting of dispersion terms by deriving the dispersion-free density functional theory~(DFT) interaction energy and combining it with DFT-based dispersion. The ... -
Dispersion-free component of non-covalent interaction via mutual polarization of fragment densities
(American Institute of Physics, 2012-05-24)Comprehensive tests within a diverse set of noncovalently bonded systems are carried out to assess the performance of the recently-developed dispersion-free approach in the framework of density functional theory [Ł. Rajchel, ... -
Dissociation constants of relevant secondary organic aerosol components in the atmosphere
(Elsevier, 2024-03)The presented studies focus on measuring the determination of the acidity constant (pKa) of relevant secondary organic aerosol components. For our research, we selected important oxidation products (mainly carboxylic acids) ... -
Employing Range Separation on the meta-GGA Rung: New Functional Suitable for Both Covalent and Noncovalent Interactions
(American Chemical Society, 2016-07-18)We devise a scheme for converting an existing exchange functional into its range-separated hybrid variant. The underlying exchange hole of the Becke-Roussel type has the exact second-order expansion in the interelectron ... -
A first-principles-based correlation functional for harmonious connection of short-range correlation and long-range dispersion
(American Institute of Physics, 2012-11-29)We present a physically motivated correlation functional belonging to the meta-generalized gradient approximation (meta-GGA) rung, which can be supplemented with long-range dispersion corrections without introducing ... -
Hydrogen-bonded supramolecular assemblies of folic acid with simple hexoses
(Elsevier, 2022)Simple D-hexoses such as D-glucose, D-mannose, and D-galactose were found to form supramolecular complexes with folic acid (FA) in phosphate-buffered saline solution (PBS, pH 7.4) and in the gas phase. Pterin subunit of ... -
Novel Method for the Synthesis of Merocyanines: New Photophysical Possibilities for a Known Class of Fluorophores
(Wiley, 2023)A new, transformative method for the preparation of rhodols and other merocyanines from readily available tetrafluorohydroxybenzaldehyde and aminophenols has been developed. It is now possible to prepare merocyanines bearing ... -
PEGylated Network Nanostructured by Gold Nanoparticles for Electrochemical Sensing of Aromatic Redox and Nonredox Analytes
(American Chemical Society, 2023)We present the design, tailoring, and physicochemical properties of a multicomponent polyethylene glycol (PEG)-based polymer doped with spherical nanoparticles modified with a lipoic acid derivative of cyclodextrin and its ... -
Point-of-care testing for C-reactive protein in a sequential microfluidic device
(Elsevier, 2023)Point-of-care testing (POCT) devices are currently available for the detection of various important diseases owing to their easy-to-use, portable, and user-friendly nature. However, the multistep regent manipulation still ... -
Saddle-shaped aza-nanographene with multiple odd-membered rings
(Royal Society of Chemistry, 2023)A saddle-shaped aza-nanographene containing a central 1,4-dihydropyrrolo[3,2-b]pyrrole (DHPP) has been prepared via a rationally designed four-step synthetic pathway encompassing intramolecular direct arylation, the Scholl ... -
Tuned range-separated hybrid functionals in the symmetry-adapted perturbation theory
(AIP Publishing, 2014-10-07)The aim of this study is to present a performance test of optimally tuned long-range corrected (LRC) functionals applied to the symmetry-adapted perturbation theory (SAPT). In the present variant, the second-order energy ... -
Unprecedented 1,2-Aryl Shift Accompanying Double Alkyne Benzannulation
(Wiley, 2023)The tandem intramolecular hydroarylation of alkynes accompanied by a 1,2-aryl shift is described. Harnessing the unique electron-rich character of 1,4-dihydropyrrolo[3,2-b]pyrrole scaffold, we demonstrate that the ...