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Title Theoretical study of charge transfer complexes between antithyroid thioamides and TCNE: Thermodynamics of the complex formation Author info Šimon Budzák ... [et al.] Author Budzák Šimon 1982- (20%) UMBFP08 - Katedra chémie
Co-authors Mach Pavel (20%)
Juhász György (20%)
Medveď Miroslav 1971- (20%) UMBFP08 - Katedra chémie
Kyseľ Ondrej 1937- (20%) UMBFP08 - Katedra chémie
Source document Computational and Theoretical Chemistry. Vol. 1051 (2015), pp. 129-136. - Amsterdam : Elsevier B.V., 2015 Keywords tioamid komplexy s prenosom náboja termodynamika - thermodynamics teória funkcionálu elektrónovej hustoty thioamides charge transfer complexes density functional method Language English Country Netherlands systematics 52 53 Public work category ADC No. of Archival Copy 33017 Repercussion category 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.
Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika 
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Title 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 Author info Šimon Budzák, Pavel Mach, Miroslav Medveď, Ondrej Kyseľ Author Budzák Šimon 1982- (25%) UMBFP08 - Katedra chémie
Co-authors Mach Pavel (25%)
Medveď Miroslav 1971- (25%) UMBFP08 - Katedra chémie
Kyseľ Ondrej 1937- (25%) UMBFP08 - Katedra chémie
Source document Physical Chemistry Chemical Physics. Vol. 17, no. 27 (2015), pp. 17618-17627. - Cambridge : The Royal Society of Chemistry (RSC), 2015 Keywords komplexy s prenosom náboja posun vplyvom rozpúšťadla kontinuálny solvatačný model charge transfer complexes solvent shift continuum solvatation model Language English Country Great Britian systematics 54 Public work category ADC No. of Archival Copy 33320 Repercussion category 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.
Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika unrecognised
Title Notes on theoretical studies of absorption and emission UV VIS spectra of charge-transfer complexes including PCm solvent effects Author info Ondrej Kyseľ, Šimon Budzák ... [et al.] Author Kyseľ Ondrej 1937- (25%) UMBFP08 - Katedra chémie
Co-authors Budzák Šimon 1982- (25%) UMBFP08 - Katedra chémie
Medveď Miroslav 1971- (25%) UMBFP08 - Katedra chémie
Mach Pavel (25%)
Source document CESTC 2015 : 14th Central European symposium on theoretical chemistry, Banská Bystrica, Slovakia, September 6-9, 2015 : book of abstracts. S. 60. - Banská Bystrica : Univerzita Mateja Bela, Fakulta prírodných vied, 2015 / Medveď Miroslav 1971- ; Melicherčík Miroslav 1984- ; Budzák Šimon 1982- ; CESTC 2015 stredoeurópske sympózium Keywords organické syntézy - organic synthesis spektrálne metódy hydrazóny - hydrazones spectral methods Language English Country Slovak Republic systematics 547 Public work category AFL No. of Archival Copy 34770 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ unrecognised
Title Critical analysis of spectral solvent shifts calculated by different PCM approaches of representative series of charge-transfer complexes between TCNE and methylated benzenes Author info Šimon Budzák, Ondrej Kyseľ, Miroslav Medveď, Pavel Mach Author Budzák Šimon 1982- (25%) UMBFP08 - Katedra chémie
Co-authors Kyseľ Ondrej 1937- (25%) UMBFP08 - Katedra chémie
Medveď Miroslav 1971- (25%) UMBFP08 - Katedra chémie
Mach Pavel (25%)
Source document Advances in computational spectroscopy (CODECS 2014) : workshop CMST Action CM1002-CODECS, October 23-27, 2014 Bratislava : book of abstracts. S. 111. - Banská Bystrica : Matej Bel University, 2014 / Medveď Miroslav 1971- ; Advances in computational spectroscopy (CODECS 2014) workshop Keywords PCM solvent efekty PCM solvent effects TCNE Language English Country Slovak Republic systematics 54 Public work category AFH No. of Archival Copy 32027 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ unrecognised
Title Theoretical study (CC2, DFTand PCM) of charge transfer complexes between antithyroid thioamides and TCNE: electronic CT transitions Author info Pavel Mach ... [et al.] Author Mach Pavel (20%)
Co-authors Budzák Šimon 1982- (20%) UMBFP08 - Katedra chémie
Juhász György (20%)
Medveď Miroslav 1971- (20%) UMBFP08 - Katedra chémie
Kyseľ Ondrej 1937- (20%) UMBFP08 - Katedra chémie
Source document Journal of Molecular Modeling. Vol. 20, no. 6 (2014), pp. [1-15]. - Heidelberg : Springer-Verlag, 2014 Keywords DFT metóda komplexy s prenosom náboja excitované stavy ionizačné potenciály DFT method excited states ionization potentials thioamides Language English Country United States of America systematics 54 Public work category ADC No. of Archival Copy 30532 Repercussion category 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.
Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika unrecognised
Title Theoretical study of charge transfer complexes between selected antithyroid agents and TCNE Author info Šimon Budzák ... [et al.] Author Budzák Šimon 1982- (25%) UMBFP08 - Katedra chémie
Co-authors Mach Pavel (25%)
Juhász György (25%)
Kyseľ Ondrej 1937- (25%) UMBFP08 - Katedra chémie
Source document CESTC 2013: Central European Symposium on Theoretical Chemistry : 22nd - 25th September 2013, Znojmo, Czech Republic. S. 37. - Prague : J. Heyrovský Institute of Physical Chemistry, Academy of Science of the Czech Republic, 2013 / Tarana Michal ; Čurík Roman ; CESTC 2013 stredoeurópske sympózium Keywords antityreoidálne látky teoretické štúdie theoretical study antithyroid agents Language English Country Czech Republic systematics 544 Public work category AFK No. of Archival Copy 28772 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ unrecognised
Title Theoretical study of electronic absorptions in aminopyridines - TCNE CT complexes by quantum chemical methods, including solvent Author info Pavel Mach, György Juhász, Ondrej Kyseľ Author Mach Pavel (34%)
Co-authors Juhász György (33%)
Kyseľ Ondrej 1937- (33%) UMBFP08 - Katedra chémie
Source document Journal of Molecular Modeling. Vol. 19, no. 11 (2013), pp. 4639-4650. - Heidelberg : Springer-Verlag, 2013 Keywords Aminopyridín quantum chemical methods excitačná energia Language English Country United States of America systematics 54 Public work category ADC No. of Archival Copy 27651 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika unrecognised
Title Computational study of charge-transfer excitations in methyl-substituted benzenes – TCNE complexes: theory vs. experiment Author info Miroslav Medveď ... [et al.] Author Medveď Miroslav 1971- (25%) UMBFP08 - Katedra chémie
Co-authors Mach Pavel (25%)
Budzák Šimon 1982- (25%) UMBFP08 - Katedra chémie
Kyseľ Ondrej 1937- (25%) UMBFP08 - Katedra chémie
Source document COTAW VII : Namur - 13-14 septembre 2012. S. 13. - Namur : PROSCIMO, 2012 ; COTAW VII Keywords charge transfer complexes excitation energy DFT metóda Language English Country Belgium systematics 54 Public work category BFA No. of Archival Copy 23353 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ unrecognised
Title Computational study of CT excitations in methylated benzenes – TCNE complexes Author info Šimon Budzák ... [et al.] Author Budzák Šimon 1982- (25%) UMBFP08 - Katedra chémie
Co-authors Mach Pavel (25%)
Medveď Miroslav 1971- (25%) UMBFP08 - Katedra chémie
Kyseľ Ondrej 1937- (25%) UMBFP08 - Katedra chémie
Source document 11-th Central European Symposium on Theoretical Chemistry : September 2 - 5, 2012 Mariapharr, Austria : conference book. S. 17. - Graz : University of Graz, 2012 ; 11-th Central European Symposium on Theoretical Chemistry European symposium Keywords excitácia s prenosom náboja TCNE metylbenzény methylbenzenes Language English Country Austria systematics 54 Public work category BFA No. of Archival Copy 23336 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ unrecognised
Title Theoretical analysis of charge-transfer electronic spectra of methylated benzenes -TCNE complexes including solvent effects: approaching experiment Author info Pavel Mach ... [et al.] Author Mach Pavel (25%)
Co-authors Budzák Šimon 1982- (25%) UMBFP08 - Katedra chémie
Medveď Miroslav 1971- (25%) UMBFP08 - Katedra chémie
Kysel Ondrej (25%) UMBFP08 - Katedra chémie
Source document Theoretical Chemistry Accounts. Vol. 131, no. 9 (2012), pp. 1268-1282. - Heidelberg : Springer Verlag, 2012 Keywords prenos náboja excitačná energia CC2 vplyv rozpúšťadla charge transfer complexes excitation energy PCM solvent effects Language English Country United States of America systematics 54 Public work category ADC No. of Archival Copy 23323 Repercussion category TSUJI, Y. - YOSHIZAWA, K. Current rectification through π-π Stacking in multilayered donor-acceptor cyclophanes. In Journal of physical chemistry C. ISSN 1932-7447, 2012, vol. 116, no. 50, pp. 26625-26635.
CHIU, Chih-Chung - HUNG, Chih-Chang - CHEN, Chien-Lin - CHENG, Po-Yuan. Ultrafast time-resolved broadband fluorescence studies of the Benzene-Tetracyanoethylene complex : solvation, vibrational relaxation, and charge recombination dynamics. In Journal of physical chemistry B. ISSN 1520-6106, 2013, vol. 117, no. 33, pp. 9734-9756.
KRYKUNOV, Mykhaylo - SETH, Mike - ZIEGLER, Tom. Introducing constricted variational density functional theory in its relaxed self-consistent formulation (RSCF-CV-DFT) as an alternative to adiabatic time dependent density functional theory for studies of charge transfer transitions. In Journal of chemical physics. ISSN 0021-9606, 2014, vol. 140, no. 18, art. no. 18A502.
PIACENTE, Giovanni - AMADEI, Andrea - D'ABRAMO, Marco et al. Theoretical-computational modeling of photo-induced charge separation spectra and charge recombination kinetics in solution. In Physical chemistry chemical physics. ISSN 1463-9076, 2014, vol. 16, no. 38, pp. 20624-20638.
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.
LAURENT, Adele D. - JACQUEMIN, Denis. TD-DFT benchmarks : a review. In International journal of quantum chemistry. ISSN 0020-7608, 2013, vol. 113, no. 17, pp. 2019-2039.
AQUINO, Adelia J. A. - BORGES, Itamar - NIEMAN, Reed - KOEHN, Andreas - LISCHKA, Hans. Intermolecular interactions and charge transfer transitions in aromatic hydrocarbon-tetracyanoethylene complexes. In Physical chemistry chemical physics. ISSN 1463-9076, 2014, vol. 16, no. 38, pp. 20586-20597.
CHIU, Chih-Chung - HUNG, Chih-Chang - CHENG, Po-Yuan. Ultrafast charge recombination dynamics in ternary electron donor-acceptor complexes : (benzene)(2)-tetracyanoethylene complexes. In Journal of physical chemistry B. ISSN 1520-6106, 2016, vol. 120, no. 48, pp. 12390-12403.
Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika unrecognised