Výsledky vyhľadávania
Názov Electronic and vibrational NLO properties of charge-transfer NMB-TCNE complexes Aut.údaje Miroslav Medveď ... [et al.] Autor Medveď Miroslav 1971- (30%) UMBFP08 - Katedra chémie
Spoluautori Reis Heribert (30%)
Budzák Šimon 1982- (10%) UMBFP08 - Katedra chémie
Zaleśny Robert 1977- (20%) UMBFP08 - Katedra chémie
Kyseľ Ondrej 1937- (10%) UMBFP08 - Katedra chémie
Zdroj.dok. JCS - 2015 : 6th JCS international symposium on theoretical chemistry, Smolenice, October 11th-15th, 2015. S. 29. - Bratislava : Slovak Academy of Sciences, 2015 ; JCS international symposium on theoretical chemistry medzinárodné sympózium Kľúč.slová nelineárne optické vlastnosti vibračné efekty komplexy s prenosom náboja nonlinear optical properties vibrational effects charge transfer complexes Jazyk dok. angličtina Krajina Slovenská republika Systematika 535 Kategória publikačnej činnosti AFH Číslo archívnej kópie 34768 Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ Názov Theoretical study of charge transfer complexes between antithyroid thioamides and TCNE: Thermodynamics of the complex formation Aut.údaje Šimon Budzák ... [et al.] Autor Budzák Šimon 1982- (20%) UMBFP08 - Katedra chémie
Spoluautori Mach Pavel (20%)
Juhász György (20%)
Medveď Miroslav 1971- (20%) UMBFP08 - Katedra chémie
Kyseľ Ondrej 1937- (20%) UMBFP08 - Katedra chémie
Zdroj.dok. Computational and Theoretical Chemistry. Vol. 1051 (2015), pp. 129-136. - Amsterdam : Elsevier B.V., 2015 Kľúč.slová tioamid komplexy s prenosom náboja termodynamika - thermodynamics teória funkcionálu elektrónovej hustoty thioamides charge transfer complexes density functional method Jazyk dok. angličtina Krajina Holandsko Systematika 52 53 Kategória publikačnej činnosti ADC Číslo archívnej kópie 33017 Kategória ohlasu ELAZAZY, Marwa S. - GANESH, K. - SIVAKUMAR, V. - HUESSEIN, Yasser H. A. Interaction of p-synephrine with p-chloranil : experimental design and multiple response optimization. In RSC advances. ISSN 2046-2069, 2016, vol. 6, no. 69, pp. 64967-64976.
WANG, Hailong. Theoretical study on the molecular structure, intermolecular interaction and spectral features of 2-aminopyridine/2,3-dichloro-5,6-dicyano-1,4-benzoquinone complex. In Journal of chemical sciences. ISSN 0974-3626, 2017, vol. 129, no. 6, pp. 775-782.
MAJID, Abdul - AHMAD, Naeem - AWAN, Tahir Iqbal - JAVED, Mehreen. A computational study of ferromagnetic exchange interactions and charge transfer in codoped gallium nitride. In Journal of superconductivity and novel magnetism. ISSN 1557-1939, 2018, vol. 31, no. 2, pp. 475-481.
Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ Odkazy PERIODIKÁ-Súborný záznam periodika Názov Critical analysis of spectral solvent shifts calculated by the contemporary PCM approaches of a representative series of charge-transfer complexes between tetracyanoethylene and methylated benzenes Aut.údaje Šimon Budzák, Pavel Mach, Miroslav Medveď, Ondrej Kyseľ Autor Budzák Šimon 1982- (25%) UMBFP08 - Katedra chémie
Spoluautori Mach Pavel (25%)
Medveď Miroslav 1971- (25%) UMBFP08 - Katedra chémie
Kyseľ Ondrej 1937- (25%) UMBFP08 - Katedra chémie
Zdroj.dok. Physical Chemistry Chemical Physics. Vol. 17, no. 27 (2015), pp. 17618-17627. - Cambridge : The Royal Society of Chemistry (RSC), 2015 Kľúč.slová komplexy s prenosom náboja posun vplyvom rozpúšťadla kontinuálny solvatačný model charge transfer complexes solvent shift continuum solvatation model Jazyk dok. angličtina Krajina Veľká Británia Systematika 54 Kategória publikačnej činnosti ADC Číslo archívnej kópie 33320 Kategória ohlasu WANG, Hailong. Theoretical study on the molecular structure, intermolecular interaction and spectral features of 2-aminopyridine/2,3-dichloro-5,6-dicyano-1,4-benzoquinone complex. In Journal of chemical sciences. ISSN 0974-3626, 2017, vol. 129, no. 6, pp. 775-782.
GIESEKING, Rebecca L. - RATNER, Mark A. - SCHATZ, George C. Implementation of INDO/SCI with COSMO implicit solvation and benchmarking for solvatochromic shifts. In Journal of physical chemistry A. ISSN 1089-5639, 2016, vol. 120, no. 49, pp. 9878-9885.
MEWES, Jan-Michael - HERBERT, John M. - DREUW, Andreas. On the accuracy of the general, state-specific polarizable-continuum model for the description of correlated ground-and excited states in solution. In Physical chemistry chemical physics. ISSN 1463-9076, 2017, vol. 19, no. 2, pp. 1644-1654.
SKUPA, Katarina - URBAN, Jan. Modifications of the chromophore of Spinach aptamer based on QM : MM calculations. In Journal of molecular modeling. ISSN 1610-2940, 2017, vol. 23, no. 2, pp. [1-12].
MEWES, Jan-Michael. Modeling TADF in organic emitters requires a careful consideration of the environment and going beyond the Franck-Condon approximation. In Physical chemistry chemical physics. ISSN 1463-9076, 2018, vol. 20, no. 18, pp. 12454-12469.
HERBERT, John M. Dielectric continuum methods for quantum chemistry. In Wiley interdisciplinary reviews. Computational molecular science. ISSN 1759-0876, 2021, vol. 11, no. 4.
Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ Odkazy PERIODIKÁ-Súborný záznam periodika Názov Theoretical study (CC2, DFTand PCM) of charge transfer complexes between antithyroid thioamides and TCNE: electronic CT transitions Aut.údaje Pavel Mach ... [et al.] Autor Mach Pavel (20%)
Spoluautori Budzák Šimon 1982- (20%) UMBFP08 - Katedra chémie
Juhász György (20%)
Medveď Miroslav 1971- (20%) UMBFP08 - Katedra chémie
Kyseľ Ondrej 1937- (20%) UMBFP08 - Katedra chémie
Zdroj.dok. Journal of Molecular Modeling. Vol. 20, no. 6 (2014), pp. [1-15]. - Heidelberg : Springer-Verlag, 2014 Kľúč.slová DFT metóda komplexy s prenosom náboja excitované stavy ionizačné potenciály DFT method excited states ionization potentials thioamides Jazyk dok. angličtina Krajina Spojené štáty Systematika 54 Kategória publikačnej činnosti ADC Číslo archívnej kópie 30532 Kategória ohlasu KOLESNIKOVA, Tatiana S. - CHERNOV'YANTS, Margarita S. - KLETSKII, Mikhail E. - BUROV, Oleg N. - BONDARENKO, Gennady I. - KNYAZEV, Pavel A. Charge transfer complexes formed by heterocyclic thioamides and tetracyanoethylene : experimental and theoretical study. In Journal of physical chemistry A. ISSN 1089-5639, 2017, vol. 121, no. 37, pp. 7000-7008.
DU, Likai - GENG, Cuihuan - ZHANG, Dongju - LAN, Zhenggang - LIU, Chengbu. Atomic resolution insights into the structural aggregations and optical properties of neat imidazolium-based ionic liquids. In Journal of physical chemistry B. ISSN 1520-6106, 2016, vol. 120, no. 27, pp. 6721-6729.
Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ Odkazy PERIODIKÁ-Súborný záznam periodika