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Title Výpočty NMR konštánt bojovej otravnej látky sarínu Par.title Calculations of NMR constants of sarin chemical warfare agent Author info Eva Mačušová, Miroslav Iliaš Author Mačušová Ema (80%)
Co-authors Iliaš Miroslav 1975- (20%) UMBFP08 - Katedra chémie
Source document Študentská vedecká konferencia 2020 : zborník recenzovaných príspevkov [zo zrušenej študentskej vedeckej konferencie s plánovaným termínom konania 7.4.2020 v Nitre. S. 331-339. - Banská Bystrica : Fakulta prírodných vied, Univerzita Mateja Bela v Banskej Bystrici, 2020. - Banská Bystrica : Fakulta prírodných vied, Univerzita Mateja Bela v Banskej Bystrici, 2020 / Spišiak Ján 1953- ; Račáková Slavka 1978- ; Voštinár Patrik 1988- ; Melicherčík Miroslav 1984- ; Študentská vedecká konferencia 2020 Keywords NMR výpočty chemické faktory sarín - sarin kvantové výpočty - quantum computing Form. Descr. príspevky v zborníku - proceedings papers Language Slovak Country Slovak Republic Annotation V súčasnosti sa väčšina výpočtov elektrónovej štruktúry vykonáva práve pomocou DFT metód. Pre účely možnej detekcie a analýzy mnohých chemických bojových látok sa táto práca zameriava na kvantovochemické výpočty NMR chemických posunov pre atómy v molekulebojovej otravnej látky sarín, a to metódami metóda funkcionálu hustotyGIAO-DFTaMP2, berúc do úvahy aj efekty rozpúšťadla. Tieto metódy patria medzi základné metódy používané na výpočty NMR tieniacich konštánt. Riešením je elektrónová hustota základného stavu, získaná riešením tzv. Kohnových-Shamových rovníc a energie základného stavu. Dôležitým faktorom je výber vhodnej referenčnej látky, metódy a parametre výpočtov. Výsledky potvrdzujú zhodu s predchádzajúcimi publikovanými výpočtami NMR chemických posunov a korešpondujú aj s publikovanými nameranými dátami URL http://www.fpv.umb.sk/app/cmsSiteAttachment.php?ID=4829 Public work category AFD No. of Archival Copy 48131 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ 
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Title Teoretické štúdium NMR spektier environmentálne významných látok Par.title [Theoretical study of NMR spectra of environmentally relevant substance] Subtitle bakalárska práca Author info Lucia Verešová; školiteľ bakalárskej práce: Šimon Budzák Author Verešová Lucia
Another authors Budzák Šimon 1982- (Školiteľ (konzultant))
Corporation Univerzita Mateja Bela . Fakulta prírodných vied . Katedra chémie , Banská Bystrica, Slovensko Issue data Banská Bystrica , 2010. - 54 s. : obr., tab. + prílohy Note Súbežný názov angl.. - Katedra chémie Fakulta prírodných vied Univerzita Mateja Bela v Banskej Bystrici Keywords NMR PAH Spinus Web Prediction Language Slovak Country Slovak Republic systematics 502:54 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xk - Kvalifikačné práce Copy count 1, currently available 0, at library only 1 
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Title Vanadium(V) tartrato complexes: Speciation in the H(3)O(+)(OH(-))/H(2)VO(4)(-)/(2R,3R)-tartrate system and X-ray crystal structures of Na(4)[V(4)O(8)(rac-tart)(2)]center dot 12H(2)O and (NEt(4))(4)[V(4)O(8)((R,R)-tart)(2)]center dot 6H(2)O (tart = C(4)H(2)O(6)(4-)) Author info Peter Schwendt ... [et al.] Author Schwendt Peter (30%)
Co-authors Tracey Alan S. (30%)
Tatiersky Jozef (10%)
Gáliková Jana (20%) UMBFP08 - Katedra chémie
Žák Zdirad (10%)
Source document Inorganic Chemistry. Vol. 46, no. 10 (2007), pp. 3971-3983. - Washington, DC : The American Chemical Society, 2007 Keywords tartrato vanadium complexes NMR spectroscopy Language English Country United States of America systematics 546 Public work category ADC No. of Archival Copy 22809 Repercussion category DOLBECQ, Anne - DUMAS, Eddy - MAYER, Cedric R. - MIALANE, Pierre. Hybrid organic-inorganic polyoxometalate compounds : from structural diversity to applications. In Chemical reviews. ISSN 0009-2665, 2010, vol. 110, no. 10, pp. 6009-6048.
ODYAKOV, V.F. - ZHIZHINA, E.G. Precipitation of phosphorus as NH4[MgPO4] center dot xH(2)O in the presence of citrates, d,l-tartaric acid, and their complexes with vanadium and molybdenum. In Russian journal of inorganic chemistry. ISSN 0036-0236, 2010, vol. 55, no. 3, pp. 472-478.
SHUĽPINA, Lidia S. - KIRILLOVA, Marina V. - POMBEIRO, Armando J.L. - SHUĽPIN, Georgiy B. Alkane oxidation by the H2O2-NaVO3-H2SO4 system in acetonitrile and water. In Tetrahedron. ISSN 0040-4020, 2009, vol. 65, no. 12, pp. 2424-2429.
WANG, Li - YOU, Wei - HUANG, Wei. Studies on one 2D cadmium(II) coordination polymer and two mononuclear cadmium(II) complexes with trans or cis configuration having 3-bromo, 3,6-dibromo, and 3,8-dibromo 1,10-phenanthroline ligands. In Journa of molecular structure. ISSN 0022-2860, 2009, vol. 920, no. 1-3, pp. 270-276.
KUROKI, Shigeki - MATSUKAWA, Shingo - YASUNAGA, Hidekazu - WEBB, GA. Applications of nuclear shielding. In Nuclear magnetic resonance, vol. 38. Cambridge : Royal society of chemistry, 2009. ISBN 978-1-84755-102-3, pp. 94-165.
Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika unrecognised
Title Relativistic effects in the intermolecular interaction-induced nuclear magnetic resonance parameters of xenon dimer Par.title Relativistické efekty v medzimolekulových interakciou indukovaných NMR parametrov diméru xenónu Author info Matti Hanni ... [et al.] Author Hanni Matti
Co-authors Lantto Perttu
Iliaš Miroslav 1975- (30%) UMBFP08 - Katedra chémie
Jensen Hans Jorgen Aagaard
Vaara Juha
Source document The Journal of Chemical Physics. Vol. 127, no. 16 (2007), pp. 164313-164313 [1-13]. - New York : American Institute of Physics, 2007 Keywords relativistic effects NMR parameters Language English Country United States of America systematics 54 Annotation Relativistic effects on the 129Xe nuclear magnetic resonance shielding and 131Xe nuclear quadrupole coupling (NQC) tensors are examined in the weakly bound Xe2 system at different levels of theory including the relativistic four-component Dirac-Hartree-Fock (DHF) method Public work category ADC No. of Archival Copy 22498 Repercussion category WODYNSKI, Artur - REPISKY, Michal - PECUL, Magdalena. A comparison of two-component and four-component approaches for calculations of spin-spin coupling constants and NMR shielding constants of transition metal cyanides. In Journal of chemical physics. ISSN 0021-9606, 2012, vol. 137, no. 1, article no. 014311.
GASZOWSKI, Dawid - ILCZYSZYN, Marek. Does hydrogen bonding to xenon affect its Xe-129 NMR chemical shift? Computational study on selected Bronsted acid-xenon complexes. In Chemical physics letters. ISSN 0009-2614, 2012, vol. 538, pp. 29-34.
OLEJNICZAK, Malgorzata - BAST, Radovan - SAUE, Trond - PECUL, Magdalena. A simple scheme for magnetic balance in four-component relativistic Kohn-Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis. In Journal of chemical physics. ISSN 0021-9606, 2012, vol. 136, no. 1, article no. 014108.
JANKOWSKA, Joanna - SADLEJ, Joanna. Spectroscopic parameters in noble gas molecule : HXeF and its complex with HF. In Chemical physics letters. ISSN 0009-2614, 2011, vol. 517, no. 4-6, pp. 155-161.
GARBACZ, Piotr - PISZCZATOWSKI, Konrad - JACKOWSKI, Karol et al. Weak intermolecular interactions in gas-phase nuclear magnetic resonance. In Journal of chemical physics. ISSN 0021-9606, 2011, vol. 135, no. 8, article no. 084310.
STANDARA, Stanislav - KULHANEK, Petr - MAREK, Radek et al. Simulations of Xe-129 NMR chemical shift of atomic xenon dissolved in liquid benzene. In Theoretical chemistry accounts. ISSN 1432-881X, 2011, vol. 129, no. 3-5, pp. 677-684.
CUKRAS, Janusz - SADLEJ, Joanna. Theoretical predictions of the spectroscopic parameters in noble-gas molecules : HXeOH and its complex with water. In Physical chemistry chemical physics. ISSN 1463-9076, 2011, vol. 13, no. 34, pp. 15455-15467.
STEPANEK, Petr - BOUR, Petr - STRAKA, Michal. Assignment of the He@C-84 isomers in experimental NMR spectra using density functional calculations. In Chemical physics letters. ISSN 0009-2614, 2010, vol. 500, no. 1-3, pp. 54-58.
JAMESON, Cynthia J. - DE DIOS, Angel C. Theoretical and physical aspects of nuclear shielding. In Nuclear magnetic resonance. Cambridge : Royal society of chemistry, 2010. ISBN 978-1-84973-084-6, pp. 42-69.
ZACCARI, Daniel - MELO, Juan I. - RUIZ DE AZUA, Martin C. - GIRIBET, Claudia G. Relativistic two-component geometric approximation of the electron-positron contribution to magnetic properties in terms of Breit-Pauli spinors. In Journal of chemical physics. ISSN 0021-9606, 2009, vol. 130, no. 8, article no. 084102.
AUTSCHBACH, J. - ZHENG, S. Relativistic computations of NMR parameters from first principles : theory and applications. In Annual reports on NMR spectroscopy. San Diego : Elsevier Academic Press, 2009. ISBN 978-0-12375-058-7, pp. 1-95.
CUKRAS, Janusz - SADLEJ, Joanna. Predicted NMR properties of noble gas hydride cations RgH(+). In Chemical physics letters. ISSN 0009-2614, 2008, vol. 467, no. 1-3, pp. 18-22.
STANDARA, Stanislav - KULHANEK, Petr - MAREK, Radek - STRAKA, Michal. Xe-129 NMR chemical shift in Xe@C-60 calculated at experimental conditions : essential role of the relativity, dynamics, and explicit solvent. In Journal of computational chemistry. ISSN 0192-8651, 2013, vol. 34, no. 22, pp. 1890-1898.
JAMESON, Cynthia J. - DE DIOS, Angel C. - KAMIENSKATRELA, K - WOJCIK, J. Theoretical and physical aspects of nuclear shielding. In Nuclear magnetic resonance. ISSN 0305-9804, 2013, vol. 42, pp. 45-77.
de DIOS, Angel C. - JAMESON, Cynthia J. - WEBB, GA. Recent advances in nuclear shielding calculations. In Annual reports on NMR spectroscopy, vol. 77. Amsterdam : Elsevier, 2012. ISBN 978-0-12-397305-4, pp. 1-80.
MAKULSKI, Wlodzimierz. Xe-129 and Xe-131 nuclear magnetic dipole moments from gas phase NMR spectra. In Magnetic resonance in chemistry. ISSN 0749-1581, 2015, vol. 53, no. 4, pp. 273-279.
Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika unrecognised