Zobrazeno 1 - 10 of 129 pro vyhledávání: '"Jaroslav V. Burda"'
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Akademický článek
Estimation of Electron Spectra Transitions of Free-Based Porphin and Mg-Porphin Using Various Quantum Chemical Approaches
Autor: Vojtěch Kapsa, Veronika Brázdová, Jaroslav V. Burda, Josef Šeda
Publikováno v: International Journal of Molecular Sciences, Vol 5, Iss 4, Pp 196-213 (2004)
Abstract: For optimized molecules of free-base porphin and magnesium-porphin (at Hartree-Fock level and 6-31G* basis set) excitation spectra were determined using several ab initio methods: CIS, RPA, CASSCF, and TDDFT. Obtained values were compared w
Externí odkaz: https://doaj.org/article/a4608877cd5742bab874d8b6190060c6
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4
The vertical excitation energies and a lifetime of the two lowest singlet excited states of the conjugated polyenes from C2 to C22: Ab initio, DFT, and semiclassical MNDO-MD simulations
Autor: Kateřina, Fatková, Radim, Cajzl, Jaroslav V, Burda
Publikováno v: Journal of computational chemistryREFERENCES.
Electronic excited states in the series of polyene molecules were explored. Optimal ground-state geometry was used for the evaluation of vertical excitation energies. Results of a chosen set of functionals were compared to post-HF methods (EOM-CCSD,
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::316c97734206443cdf6fe7601812176f
https://pubmed.ncbi.nlm.nih.gov/36444915
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6
Estimation of electron absorption spectra and lifetime of the two lowest singlet excited states of pyrimidine nucleobases and their derivatives
Autor: Jaroslav V. Burda, Ondřej Tichý
Publikováno v: Journal of Molecular Structure. 1250:131863
Vertical absorption spectra of selected molecules (pyrimidine nucleobases and 5-azacytosin, 2-amino-1,3,5-triazine, 2,4-diamino-1,3,5-triazine, 2,4,6-triamino-1,3,5-triazine, and s-triazine) were performed using TD-DFT, post-HF, and semiempirical OM2
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::b09b280eb416d58da9d20be84a6b2c26
https://doi.org/10.1016/j.molstruc.2021.131863
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8
Formation of chelate structure between His-Met dipeptide and diaqua-cisplatin complex; DFT/PCM computational study
Autor: Hélio F. Dos Santos, Jaroslav V. Burda, Michal Maixner
Publikováno v: JBIC Journal of Biological Inorganic Chemistry. 23:363-376
Interaction of cisplatin in activated diaqua-form with His-Met dipeptide is explored using DFT approach with PCM model. First the conformation space of the dipeptide is explored to find the most stable structure (labeled 0683). Several functionals wi
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::87731277dfd197baf43109450a9ee276
https://doi.org/10.1007/s00775-018-1536-x
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9
Protein environment affects the water–tryptophan binding mode. MD, QM/MM, and NMR studies of engrailed homeodomain mutants
Autor: Filip Šebesta, Séverine Jansen, Jaroslav V. Burda, Milan Zachrdla, Nad'a Špačková, Jiří Kozelka, Pavel Srb, Zuzana Trošanová, Lukáš Žídek
Publikováno v: Physical Chemistry Chemical Physics. 20:12664-12677
Water molecules can interact with aromatic moieties using either their O-H bonds or their lone-pairs of electrons. In proteins, water-π interactions have been reported to occur with tryptophan and histidine residues, and dynamic exchange between O-H
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fe2a24a239bd882421c0527eedc53e30
https://doi.org/10.1039/c7cp08623g
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10
A new grand-canonical potential for the thermodynamic description of the reactions in solutions with constant pH
Autor: Jaroslav V. Burda, Tomáš Zimmermann, Filip Šebesta
Publikováno v: Journal of Molecular Liquids. 335:115979
This review emphasizes the necessity to perform additional Legendre transformation of the free energy for a correct thermodynamic description of reactions in the environment with constant pH. The power of this new thermodynamic potential (Gibbs-Alber
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::b4002ca2be3ccb7c383de39390e928ad
https://doi.org/10.1016/j.molliq.2021.115979
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