Výsledky vyhledávání - "Mojmír Kývala"

Theoretical Investigation of the Effect of Alkylation and Bromination on Intersystem Crossing in BODIPY-Based Photosensitizers

Autor: Marek Pederzoli, Mirza Wasif Baig, Lukasz Cwiklik, Jiří Pittner, Mojmír Kývala

Publikováno v: The journal of physical chemistry. B. 125(42)

Halogenated and alkylated BODIPY derivatives are reported as suitable candidates for their use as photosensitizers in photodynamic therapy due to their efficient intersystem crossing (ISC) between states of different spin multiplicities. Spin-orbit c

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6aa9dac013f0607bbe72e48e1c65de77
https://pubmed.ncbi.nlm.nih.gov/34661408

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Photophysics of BODIPY-Based Photosensitizer for Photodynamic Therapy: Surface Hopping and Classical Molecular Dynamics

Autor: Mojmír Kývala, Jiří Pittner, Lukasz Cwiklik, Marek Pederzoli, Mirza Wasif Baig

Publikováno v: Journal of chemical theory and computation. 15(9)

Halogenated BODIPY derivatives are emerging as important candidates for photodynamic therapy of cancer cells due to their high triplet quantum yield. We probed fundamental photophysical properties and interactions with biological environments of such

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::53527def8cdfa35849d2316da63b2af0
https://pubmed.ncbi.nlm.nih.gov/31390517

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Bodipy-Based Photosensitizer for Photodynamic Therapy - Photophysics and Membrane Localisation Via Classical Molecular Dynamics and Surface Hopping

Autor: Marek Pederzoli, Mojmír Kývala, Mirza Wasif Baig, Jiří Pittner, Lukasz Cwiklik

Publikováno v: Biophysical Journal. 118:79a

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::9b25472d5226dffd19a4a6f3f2008bb1
https://doi.org/10.1016/j.bpj.2019.11.603

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Calculation of transition matrix elements by nonsingular orbital transformations

Autor: Mojmír Kývala

Publikováno v: International Journal of Quantum Chemistry. 109:1200-1227

A general strategy is described for the evaluation of transition matrix elements between pairs of full class CI wave functions built up from mutually nonorthogonal molecular orbitals. A new method is proposed for the counter-transformation of the lin

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::950ea297e7f9b830d1b0203e1826d019
https://doi.org/10.1002/qua.21935

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Effect of Spin−Orbit Coupling on Reduction Potentials of Octahedral Ruthenium(II/III) and Osmium(II/III) Complexes

Autor: Martin Srnec, Lubomír Rulíšek, Miroslav Fojta, Mojmír Kývala, Lucie Zendlova, Luděk Havran, Jakub Chalupský, Michal Hocek

Publikováno v: Journal of the American Chemical Society. 130:10947-10954

Reduction potentials of several M(2+/3+) (M = Ru, Os) octahedral complexes, namely, [M(H2O)6](2+/3+), [MCl6](4-/3-), [M(NH3)6](2+/3+), [M(en)3](2+/3+) [M(bipy)3](2+/3+), and [M(CN)6](4-/3-), were calculated using the CASSCF/CASPT2/CASSI and MRCI meth

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e39d84462a2139adcb0730a5cbf01447
https://doi.org/10.1021/ja800616s

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Spin-Orbit Coupling in Biradicals. 4. Zero-Field Splitting in Triplet Nitrenes, Phosphinidenes, and Arsinidenes

Autor: Mojmír Kývala, Zdeněk Havlas, Josef Michl

Publikováno v: Collection of Czechoslovak Chemical Communications. 68:2335-2343

The spin dipole-spin dipole and spin-orbit coupling contributions to the zero-field splitting parameter D of CH3-N, CH3-P, CH3-As, SiH3-N, SiH3-P, and SiH3-As have been calculated from CAS(12,11)/cc-pVTZ wave functions and the Breit-Pauli Hamiltonian

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::6936298be66da2aebad7791a35435526
https://doi.org/10.1135/cccc20032335

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Complexing properties of [(glycylamino)methyl]phosphinic acids towards Co2+, Ni2+, Cu2+ and Zn2+ ions in aqueous solutions

Autor: Michal Luká, Petr Hermann, Giovanni Micera, Daniele Sanna, Mojmír Kývala, Ivan Luke

Publikováno v: Journal of the Chemical Society. Dalton Transactions (2001) (2001): 2850–2857. doi:10.1039/B103357N
info:cnr-pdr/source/autori:Michal Lukás, Mojmír Kývala, Petr Hermann, Ivan Lukes?, Daniele Sanna, Giovanni Micera/titolo:Complexing properties of [(glycylamino)methyl]phosphinic acids towards Co2+, Ni2+, Cu2+ and Zn2+ ions in aqueous solutions./doi:10.1039%2FB103357N/rivista:Journal of the Chemical Society. Dalton Transactions (2001)/anno:2001/pagina_da:2850/pagina_a:2857/intervallo_pagine:2850–2857/volume

The complexing properties of the phosphinic acid analogues of glycylglycine ([(glycylamino)methyl]phosphinic acids) NH2CH2C(O)-NHCH2P(O)(R)(OH) [GlyGly(P-R)] (R = Ph, Me and tert-Bu) towards Co2+, Ni2+, Cu2+ and Zn2+ ions in aqueous solutions are inv

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::54cfc998bed0640b286ff2db94dea956
http://www.cnr.it/prodotto/i/218216

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