Výsledky vyhľadávania
Názov Solvent effects on the actinic step of donor-acceptor stenhouse adduct photoswitching Aut.údaje Michael M. Lerch ... [et al.] Autor Lerch Michael M. (15%)
Spoluautori Di Donato Mariangela (15%)
Laurent Adéle D. (10%)
Medveď Miroslav 1971- (10%) UMBFP08 - Katedra chémie
Iagatti Alessandro (5%)
Bussotti Laura (5%)
Lapini Andrea (5%)
Buma Wybren Jan (10%)
Foggi Paolo (5%)
Szymański Wiktor (10%)
Feringa Ben L. (10%)
Zdroj.dok. Angewandte Chemie : international edition : a journal of the German Chemical Society. Vol. 57, no. 27 (2018), pp. 8063-8068. - Weinheim : Wiley-VCH, 2018 Kľúč.slová chémia - chemistry solvent effects density functional theory Form.deskr. články - journal articles Jazyk dok. angličtina Krajina Nemecko Systematika 54 URL Link na plný text Kategória publikačnej činnosti ADC Číslo archívnej kópie 44355 Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ Odkazy PERIODIKÁ-Súborný záznam periodika 
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Názov Solvent effects on molecular electric properties Aut.údaje Miroslav Medveď ... [et al.] Autor Medveď Miroslav 1971- (40%) UMBFP08 - Katedra chémie
Spoluautori Budzák Šimon 1982- (20%) UMBFP08 - Katedra chémie
Bartkowiak Wojciech (10%)
Reis Heribert (30%)
Zdroj.dok. Handbook of Computational Chemistry. Pp. 1-54 [4,20 AH]. - Dordrecht : Springer Netherlands, 2016 Kľúč.slová solvent effects electric properties implicit solvent models explicit solvent models solvatačné efekty elektrické vlastnosti vplyv rozpúšťadla implicitné modely Jazyk dok. angličtina Krajina Holandsko Systematika 543 URL http://link.springer.com/referenceworkentry/10.1007/978-94-007-6169-8_44-1 Kategória publikačnej činnosti ABA Číslo archívnej kópie 37598 Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ nerozpoznaný
Názov Electric properties of the low-lying excited states of benzonitrile: geometry relaxation and solvent effects Aut.údaje Miroslav Medveď, Šimon Budzák, Tadeusz Pluta Autor Medveď Miroslav 1971- (40%) UMBFP08 - Katedra chémie
Spoluautori Budzák Šimon 1982- (30%) UMBFP08 - Katedra chémie
Pluta Tadeusz (30%)
Zdroj.dok. Theoretical Chemistry Accounts. Vol. 134, no. 6 (2015), pp. [1-14]. - Heidelberg : Springer Verlag, 2015 Kľúč.slová excited states dipole moment polarizability solvent effects excitované stavy dipólový moment polarizovateľnosť solvatačné efekty Jazyk dok. angličtina Krajina Spojené štáty Systematika 54 Kategória publikačnej činnosti ADC Číslo archívnej kópie 33190 Kategória ohlasu NANDA, Kaushik D. - KRYLOV, Anna I. Static polarizabilities for excited states within the spin-conserving and spin-flipping equation-of-motion coupled-cluster singles and doubles formalism : theory, implementation, and benchmarks. In Journal of chemical physics. ISSN 0021-9606, 2016, vol. 145, no. 20, pp. [1-16].
HEID, Esther - HUNT, Patricia A. - SCHROEDER, Christian. Evaluating excited state atomic polarizabilities of chromophores. In Physical chemistry chemical physics. ISSN 1463-9076, 2018, vol. 20, no. 13, pp. 8554-8563.
HEID, Esther - SZABADI, Andras - SCHROEDER, Christian. Quantum mechanical determination of atomic polarizabilities of ionic liquids. In Physical chemistry chemical physics. ISSN 1463-9076, 2018, vol. 20, no. 16, pp. 10992-10996.
BLUNT, Nick S. - NEUSCAMMAN, Eric. Excited-state diffusion Monte Carlo calculations : a simple and efficient two-determinant Ansatz. In Journal of chemical theory and computation. ISSN 1549-9618, 2019, vol. 15, no. 1, pp. 178-189.
SHARIPOV, Alexander S. - LOUKHOVITSKI, Boris I. - PELEVKIN, Alexey V. - KOBTSEV, Vitaly D. - KOZLOV, Dimitrii N. Polarizability of electronically excited molecular oxygen : theory and experiment. In Journal of physics B : atomic molecular and optical ISSN 0953-4075, 2019, vol. 52, no. 4.
SHARIPOV, Alexander S. - LOUKHOVITSKI, Boris I. Small atomic clusters : quantum chemical research of isomeric composition and physical properties. In Structural chemistry. ISSN 1040-0400, 2019, vol. 30, no. 6, pp. 2057-2084.
SCHEURER, Maximilian - FRANSSON, Thomas - NORMAN, Patrick - DREUW, Andreas - REHN, Dirk R. Complex excited state polarizabilities in the ADC/ISR framework. In Journal of chemical physics. ISSN 0021-9606, 2020, vol. 153, no. 7, pp. [1-22].
LUKHOVITSKII, B. - SHARIPOV, A. S. - ARSENT'EV, I. - KUZMITSKII, V. V. - PENYAZKOV, O. G. On the refractive index of a gas under high-thermal-nonequilibrium conditions. In Journal of engineering physics and thermophysics. ISSN 1062-0125, 2020, vol. 93, no. 4, pp. 850-857.
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Názov Critical analysis of spectral solvent shifts calculated by different PCM approaches of representative series of charge-transfer complexes between TCNE and methylated benzenes Aut.údaje Šimon Budzák, Ondrej Kyseľ, Miroslav Medveď, Pavel Mach Autor Budzák Šimon 1982- (25%) UMBFP08 - Katedra chémie
Spoluautori Kyseľ Ondrej 1937- (25%) UMBFP08 - Katedra chémie
Medveď Miroslav 1971- (25%) UMBFP08 - Katedra chémie
Mach Pavel (25%)
Zdroj.dok. 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 Kľúč.slová PCM solvent efekty PCM solvent effects TCNE Jazyk dok. angličtina Krajina Slovenská republika Systematika 54 Kategória publikačnej činnosti AFH Číslo archívnej kópie 32027 Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ nerozpoznaný
Názov Structure, acidity and basicity of a benzene disulfonamide inhibitor of carbonic anhydrase Aut.údaje Milan Remko ... [et al.] Autor Remko Milan (60%)
Spoluautori Herich Peter (20%)
Gregáň Fridrich 1944- (10%) UMBFP08 - Katedra chémie
Kožíšek Jozef (10%)
Zdroj.dok. Journal of Molecular Structure. Vol. 1059, no. 1 (2014), pp. 124-131. - Amsterdam : Elsevier B.V., 2014 Kľúč.slová aromatic sulfonamides syntézy - synthesis X-ray structure DFT calculation PCM solvent effects Jazyk dok. angličtina Krajina Holandsko Systematika 54 Kategória publikačnej činnosti ADC Číslo archívnej kópie 30096 Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ Odkazy PERIODIKÁ-Súborný záznam periodika 
článok
Názov Theoretical analysis of charge-transfer electronic spectra of methylated benzenes -TCNE complexes including solvent effects: approaching experiment Aut.údaje Pavel Mach ... [et al.] Autor Mach Pavel (25%)
Spoluautori Budzák Šimon 1982- (25%) UMBFP08 - Katedra chémie
Medveď Miroslav 1971- (25%) UMBFP08 - Katedra chémie
Kysel Ondrej (25%) UMBFP08 - Katedra chémie
Zdroj.dok. Theoretical Chemistry Accounts. Vol. 131, no. 9 (2012), pp. 1268-1282. - Heidelberg : Springer Verlag, 2012 Kľúč.slová prenos náboja excitačná energia CC2 vplyv rozpúšťadla charge transfer complexes excitation energy PCM solvent effects Jazyk dok. angličtina Krajina Spojené štáty Systematika 54 Kategória publikačnej činnosti ADC Číslo archívnej kópie 23323 Kategória ohlasu 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.
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Názov Synthesis, crystal and molecular structure of two biologically active aromatic sulfonamides and their hydrochloride salts Aut.údaje Milan Remko ... [et al.] Autor Remko Milan (50%)
Ďalší autori Kožíšek Josef 1861-1933 (Autor) (25%)
Semanová Jana (Autor) (5%)
Gregáň Fridrich 1944- (Autor) (20%) UMBFP08 - Katedra chémie
Zdroj.dok. Journal of Molecular Structure. Vol. 973, no. 1-3 (2010), pp. 18-26. - Amsterdam : Elsevier B.V., 2010 Kľúč.slová aromatic sulfonamides syntézy - synthesis X-ray structure DFT calculation PCM solvent effects Jazyk dok. angličtina Krajina Holandsko Systematika 54 Anotácia 4-Sulfamoyl-N-(3-morpholinopropyl) benzamide (P10), N-(3-morpholinopropyl)benzene-1,4-disulfonamide (P20) and their hydrochloride salts (P11 and P22) were prepared. The X-ray molecular structure of these compounds was determined. The gas-phase structure of these drugs was computed using Becke3LYP/ 6-31G(d) and Becke3LYP/6-311 + G(d,p) model chemistries. The conformational behavior of these systems in water was examined using the solvation CPCM model. In the solid state, gas phase and in solution the conformations of the basic compounds P10 and P20 possess a characteristic L-shaped structure stabilized via an intramolecular hydrogen bonding system of the NAH N type. This hydrogen bond is not present in P11 and P22. A network of intermolecular hydrogen bonds mediated by the Cl atoms and crystal-packing forces in P11 and P22 stabilize a more extended structure in the solid state Kategória publikačnej činnosti ADC Číslo archívnej kópie 15473 Kategória ohlasu FERNANDES, William B. - ARAGAO, Angelo Q. - MARTINS, Felipe T. - NODA-PEREZ, Caridad - LARIUCCI, Carlito - NAPOLITANO, Hamilton B. The discrete role of chlorine substitutions in the conformation and supramolecular architecture of arylsulfonamides. In Acta Crystallographica section c-crystal structure communications. ISSN 0108-2701, 2011, vol. 67, pp. O226-O229.
DE CASTRO, Mirian R. C. - ARAGAO, Angelo Q. - NAPOLITANO, Hamilton B. - NODA-PEREZ, Caridad - MARTINS, Felipe T. An additional methylene group driving the conformation and assembly of two arylsulfonamide para-alkoxychalcone hybrids. In Acta Crystallographica section c-crystal structure communications. ISSN 0108-2701, 2013, vol. 69, pp. 267-U185.
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Názov MP2, DFT-D, and PCM study of the HMB-TCNE Complex: Thermodynamics, Electric Properties, and Solvent Effects Aut.údaje Ondrej Kysel ... [et al.] Spoluautori Kyseľ Ondrej 1937- (25%)
Ďalší autori Budzák Šimon 1982- (Autor) (25%) UMBFP08 - Katedra chémie
Medveď Miroslav 1971- (Autor) (25%) UMBFP08 - Katedra chémie
Mach Pavel (Autor) (25%)
Zdroj.dok. International Journal of Quantum Chemistry. Vol. 108, no. 9 (2008), pp. 1533-1545. - Hoboken : Wiley-Blackwell, 2008 Kľúč.slová HMB-TCNE komplex termodynamické vlastnosti elektrické vlastnosti MP2 metóda PCM solvent efekty HMB-TCNE complex thermodynamic properties electric properties MP2 method PCM solvent effects Jazyk dok. angličtina Krajina Spojené štáty Systematika 54 Kategória publikačnej činnosti ADC Číslo archívnej kópie 10152 Kategória ohlasu REZAC, Jan - JURECKA, Petr - RILEY, Kevin E. - CERNY, Jiri - VALDES, Haydee - PLUHACKOVA, Kristyna - BERKA, Karel - REZAC, Tomas - PITONAK, Michal - VONDRASEK, Jiri - HOBZA, Pavel. Quantum chemical benchmark energy and geometry database for molecular clusters and complex molecular systems (www.begdb.com): a users manual and examples. In Collection of Czechoslovak chemical communications. ISSN 0010-0765, 2008, vol. 73, no. 10, pp. 1261-1270.
KOVALCHUK, K. - LANDMAN, M. - MASALOVA, I. A computational study of the succinimide derivative surfactant. In Journal of dispersion science and technology. ISSN 0193-2691, 2013, vol. 34, no. 6, pp. 778-784.
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.
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.
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