Výsledky vyhľadávania
Názov Dizajn nových molekulových fotoprepínačov na báze donorno-akceptorových Stenhousových aduktov (DASA) Podnázov diplomová práca Aut.údaje Peter Bereš; školiteľ: Miroslav Medveď Autor Bereš Peter
Ďalší autori Medveď Miroslav 1971- (Školiteľ (konzultant))
Korp. Univerzita Mateja Bela . Fakulta prírodných vied . Katedra chémie , Banská Bystrica, Slovensko Vyd.údaje Banská Bystrica , 2022. - 52 s. Kľúč.slová molekulové fotoprepínače - molecular photoswitches DFT metóda chémia - chemistry Form.deskr. diplomové práce - master’s theses Jazyk dok. slovenčina Krajina Slovenská republika Systematika 54 Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xk - Kvalifikačné práce Počet ex. 1, z toho voľných 0, prezenčne 1 
kniha
Názov Reactivity of the Superheavy Element 115, Mc, and Its Lighter Homologue, Bi, with Respect to Gold and Hydroxylated Quartz Surfaces from Periodic Relativistic DFT Calculations: A Comparison with Element 113, Nh Aut.údaje Valeria Pershina ... [et al.] Autor Pershina Valeria (20%)
Spoluautori Iliaš Miroslav 1975- (75%) UMBFP08 - Katedra chémie
Yakushev Alexander (5%)
Zdroj.dok. Inorganic Chemistry. Vol. 60, no. 13 (2021), pp. 9796-9804. - Washington, DC : The American Chemical Society, 2021 Kľúč.slová adsorpcia - adsorption DFT metóda relativistické efekty Form.deskr. články - journal articles Jazyk dok. angličtina Krajina Spojené štáty Anotácia Adsorption energies (Eads) of the superheavy element (SHE) Mc, its lighterhomologue (Bi), as well as of another superheavy element Nh and some lighter homologuesof SHEs on gold and hydroxylated quartz surfaces are predicted via periodic relativisticdensity functional theory calculation. Kategória publikačnej činnosti ADC Číslo archívnej kópie 50475 Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ Odkazy PERIODIKÁ-Súborný záznam periodika 
článok
Názov Properties and reactivity of hydroxides of group 13 elements In, Tl, and Nh from molecular and periodic DFT calculations Aut.údaje Valeria Pershina, Miroslav Iliaš Autor Pershina Valeria (25%)
Spoluautori Iliaš Miroslav 1975- (75%) UMBFP08 - Katedra chémie
Zdroj.dok. Inorganic Chemistry. Vol. 58, no. 15 (2019), pp. 9866-9873. - Washington, DC : The American Chemical Society, 2019 Kľúč.slová adsorpcia - adsorption obnoviteľné zdroje energie - renewable energy sources relativistické výpočty DFT metóda chémia - chemistry Form.deskr. články - journal articles Jazyk dok. angličtina Krajina Spojené štáty Anotácia Adsorption energies, Eads, of gaseous hydroxides of In, Tl, and the superheavy element Nh on surfaces of Teflon and gold are predicted using molecular and periodic relativistic DFT calculations URL Link na plný text Kategória publikačnej činnosti ADC Číslo archívnej kópie 45918 Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ Odkazy PERIODIKÁ-Súborný záznam periodika 
nerozpoznaný
Názov Shedding light on the photoisomerization pathway of donor-acceptor Stenhouse adducts Aut.údaje Mariangela Di Donato, Michael M. Lerch ... [et al.] Autor Di Donato Mariangela (15%)
Spoluautori Lerch Michael M. (15%)
Lapini Andrea (5%)
Laurent Adéle D. (10%)
Iagatti Alessandro (5%)
Bussotti Laura (5%)
Ihrig Svante P. (5%)
Medveď Miroslav 1971- (10%) UMBFP08 - Katedra chémie
Jacquemin Denis (5%)
Szymański Wiktor (5%)
Buma Wybren Jan (10%)
Foggi Paolo (5%)
Feringa Ben L. (5%)
Zdroj.dok. Journal of the American Chemical Society. Vol. 139, no. 44 (2017), pp. 15596-15599. - Washington : The American Chemical Society, 2017 Kľúč.slová molekulové fotoprepínače - molecular photoswitches donorno-akceptorové Stenhousove adukty ultra-fast spectroscopy DFT metóda Jazyk dok. angličtina Krajina Spojené štáty Systematika 54 Anotácia Donor-acceptor Stenhouse adducts (DASAs) are negative photochromes that hold great promise for a variety of applications. Key to optimizing their switching properties is a detailed understanding of the photoswitching mechanism, which, as yet, is absent. Here we characterize the actinic step of DASA-photoswitching and its key intermediate, which was studied using a combination of ultrafast visible and IR pump-probe spectroscopies and TD-DFT calculations. Comparison of the time-resolved IR spectra with DFT computations allowed to unambiguously identify the structure of the intermediate, confirming that light absorption induces a sequential reaction path in which a Z-E photoisomerization of C-2-C-3 is followed by a rotation around C-3-C-4 and a subsequent thermal cyclization step. First and second-generation DASAs share a common photoisomerization mechanism in chlorinated solvents with notable differences in kinetics and lifetimes of the excited states. The photogenerated intermediate of URL Link na plný text Kategória publikačnej činnosti ADC Číslo archívnej kópie 41477 Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ Odkazy PERIODIKÁ-Súborný záznam periodika nerozpoznaný
Názov Štúdium štruktúry a vibračných spektier vybraných derivátov zo skupiny hydrazónov Súbež.n. Study of structure and vibrational spectra of selected hydrazone derivates Aut.údaje Tomáš Hrivnák, Miroslav Medveď, Šimon Budzák; rec. Milan Melicherčík, Miroslav Iliaš, Barbora Tirčová Autor Hrivnák Tomáš (40%)
Spoluautori Medveď Miroslav 1971- (30%) UMBFP08 - Katedra chémie
Budzák Šimon 1982- (30%) UMBFP08 - Katedra chémie
Ďalší autori Melicherčík Milan 1948-2015 (Recenzent)
Iliaš Miroslav 1975- (Recenzent)
Benická Barbora 1983- (Recenzent)
Zdroj.dok. Prírodovedec 2014 : zborník príspevkov zo ŠVK 2014 konanej v Banskej Bystrici 24. apríla 2014. CD-ROM, s. 230-237. - Banská Bystrica : Univerzita Mateja Bela, Fakulta prírodných vied, 2014 / Račáková Slavka 1978- ; Spišiak Ján 1953- ; Prírodovedec 2014 študentská vedecká konferencia Kľúč.slová hydrazóny - hydrazones vibračné spektrá DFT metóda DFT method vibrational spectra hydrazones Jazyk dok. slovenčina Krajina Slovenská republika Systematika 54 Kategória publikačnej činnosti AFD Číslo archívnej kópie 32015 Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ nerozpoznaný
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 nerozpoznaný
Názov Computational study of charge-transfer excitations in methyl-substituted benzenes – TCNE complexes: theory vs. experiment Aut.údaje Miroslav Medveď ... [et al.] Autor Medveď Miroslav 1971- (25%) UMBFP08 - Katedra chémie
Spoluautori Mach Pavel (25%)
Budzák Šimon 1982- (25%) UMBFP08 - Katedra chémie
Kyseľ Ondrej 1937- (25%) UMBFP08 - Katedra chémie
Zdroj.dok. COTAW VII : Namur - 13-14 septembre 2012. S. 13. - Namur : PROSCIMO, 2012 ; COTAW VII Kľúč.slová charge transfer complexes excitation energy DFT metóda Jazyk dok. angličtina Krajina Belgicko Systematika 54 Kategória publikačnej činnosti BFA Číslo archívnej kópie 23353 Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ nerozpoznaný
Názov Štúdium oxidácie oligomérov obsahujúcich atómy B, C a N Podnázov diplomová práca Aut.údaje Katarína Dúhová; školiteľ: Miroslav Medveď Autor Dúhová Katarína
Ďalší autori Medveď Miroslav 1971- (Školiteľ (konzultant))
Korp. Univerzita Mateja Bela . Fakulta prírodných vied . Katedra chémie , Banská Bystrica, Slovensko Vyd.údaje Banská Bystrica , 2011. - 66 s. Kľúč.slová konjugované polyméry DFT metóda BCN polyméry Jazyk dok. slovenčina Krajina Slovenská republika Systematika 544 Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xk - Kvalifikačné práce Počet ex. 1, z toho voľných 0, prezenčne 1 kniha
Názov Výpočty UV spektier vybraných perzistentných organických látok Podnázov bakalárska práca Aut.údaje Zuzana Pavkovčeková; školiteľ bakalárskej práce: Miroslav Medveď Autor Pavkovčeková Zuzana
Ďalší autori Medveď Miroslav 1971- (Školiteľ (konzultant))
Korp. Univerzita Mateja Bela . Fakulta prírodných vied . Katedra chémie , Banská Bystrica, Slovensko Vyd.údaje Banská Bystrica , 2010. - 43 s. : grafy, obr., tab. Poznámka Katedra chémie Fakulta prírodných vied Univerzita Mateja Bela v Banskej Bystrici Kľúč.slová UV spektrá dioxíny toxicity DFT metóda HF metóda UV spectra dioxins DFT method HF method Jazyk dok. slovenčina Krajina Slovenská republika Systematika 502:54 547.1-3 Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xk - Kvalifikačné práce Počet ex. 1, z toho voľných 0, prezenčne 1 kniha
Názov First hyperpolarizability of polymethineimine with long-range corrected functionals Súbež.n. Prvé hyperpolarizovateľnosti polymetínimínu s funkcionálmi korigovanými na sily ďalekého dosahu Aut.údaje Denis Jacquemin ... [et al.] Autor Jacquemin Denis (20%%)
Ďalší autori Perpéte Eric A. (Autor) (15%%)
Medveď Miroslav 1971- (Autor) (15%%) UMBFP08 - Katedra chémie
Scalmani Giovanni (Autor) (10%%)
Frisch Michael J. (Autor) (10%%)
Kobayashi Rika (Autor) (10%%)
Adamo Carlo (Autor) (20%%)
Zdroj.dok. The Journal of Chemical Physics. Vol. 126, no. 19 (2007), pp. 191108. - New York : American Institute of Physics, 2007 Poznámka Bibl. Kľúč.slová hyperpolarizovateľnosť DFT metóda polymetínimín hyperpolarizability DFT method polymethineimine Jazyk dok. angličtina Krajina Spojené štáty Systematika 54 Kategória publikačnej činnosti ADC Číslo archívnej kópie 7013 Kategória ohlasu MENDES, P.J. - SILVA, T.J.L. - GARCIA, M.H. et al. Switchable nonlinear optical properties of η 5- monocyclopentadienylmetal complexes : a DFT approach. In Journal of chemical information and modeling. ISSN 1549-9596, 2012, vol. 52, no. 8, pp. 1970-1983.
DERRAR, S.N. - SEKKAL-RAHAL, M. - GUEMRA, K. - DERREUMAUX, P. Theoretical study on a series of push-pull molecules grafted on methacrylate copolymers serving for nonlinear optics. In International journal of quantum chemistry. ISSN 0020-7608, 2012, vol. 112, no. 15, pp. 2735-2742.
ZENG, Q. - LIU, L. - ZHU, W. - YANG, M. Local and nonlocal contributions to molecular first-order hyperpolarizability : a Hirshfeld partitioning analysis. In Journal of chemical physics. ISSN 0021-9606, 2012, vol. 136, no. 22, article no. 224304.
CASTET, F. - CHAMPAGNE, B. Assessment of DFT exchange-correlation functionals for evaluating the multipolar contributions to the quadratic nonlinear optical responses of small reference molecules. In Journal of chemical theory and computation. ISSN 1549-9618, 2012, vol. 8, no. 6, pp. 2044-2052.
KARAMANIS, P. - POUCHAN, C. Fullerene-C 60 in contact with alkali metal clusters : prototype nano-objects of enhanced first hyperpolarizabilities. In Journal of physical chemistry C. ISSN 1932-7447, 2012, vol. 116, no. 21, pp. 11808-11819.
CHAMPAGNE, B. - GUTHMULLER, J. - PERREAULT, F. - SOLDERA, A. Theoretical design of the molecular structure of bent-core mesogens with large second-order nonlinear optical properties. In Journal of physical chemistry C. ISSN 1932-7447, 2012, vol. 116, no. 13, pp. 7552-7560.
LI, X.-J. - SUN, S.-L. - MA, N.-N. et al. Theoretical investigations on electronic spectra and the redox-switchable second-order nonlinear optical responses of rhodium(I)-9,10-phenanthrenediimine complexes. In Journal of molecular graphics and modelling. ISSN 1093-3263, 2012, vol. 33, pp. 19-25.
FUKUI, H. - INOUE, Y. - KISHI, R. et al. Tuned long-range corrected density functional theory method for evaluating the second hyperpolarizabilities of open-shell singlet metal-metal bonded systems. In Chemical physics letters. ISSN 0009-2614, 2012, vol. 523, pp. 60-64.
MA, N. - LIU, C. - QIU, Y. et al. Theoretical investigation on redox-switchable second-order nonlinear optical responses of push-pull Cp*CoEt 2C 2B 4H 3-expanded (metallo)porphyrins. In Journal of computational chemistry. ISSN 0192-8651, 2012, vol. 33, no. 2, pp. 211-219.
TORRENT-SUCARRAT, M. - ANGLADA, J.M. - LUIS, J.M. Evaluation of the nonlinear optical properties for annulenes with Hückel and Möbius topologies. In Journal of chemical theory and computation. ISSN 1549-9618, 2011, vol. 7, no. 12, pp. 3935-3943.
WANG, J.-P. - GUAN, W. - YAN, L.-K. - SU, Z.-M. DFT studies on the electronic properties of organometallic-polyoxomolybdate anions [Cpn*Mo 6O 19-n] (2- n)- (n=1 or 2): Revealing bonding features of Cp *-Mo. In Computational and theoretical chemistry. ISSN 2210-271X, 2011, vol. 976, no. 1-3, pp. 1-7.
KIRTMAN, B. - LACIVITA, V. - DOVESI, R. - REIS, H. Electric field polarization in conventional density functional theory : from quasilinear to two-dimensional and three-dimensional extended systems. In Journal of chemical physics. ISSN 0021-9606, 2011, vol. 135, no. 15, article no. 154101.
LU, S.-I. - CHIU, C.-C. - WANG, Y.-F. Density functional theory calculations of dynamic first hyperpolarizabilities for organic molecules in organic solvent : comparison to experiment. In Journal of chemical physics. ISSN 0021-9606, 2011, vol. 135, no. 13, article no. 134104.
MACHADO, A.E.D.A. - SOUZA, L.A.D. - DOS SANTOS, H.F. - ALMEIDA, W.B.D. Donor-acceptor diethynylsilane oligomers : a second-order nonlinear optical material. In Journal of polymer science. Part B: Polymer physics. ISSN 0887-6266, 2011, vol. 49, no. 19, pp. 1410-1419.
MARINI, A. - MACCHI, S. - JURINOVICH, S. et al. Integrated NMR and computational study of push-pull NLO probes : interplay of solvent and structural effects. In Journal of physical chemistry A. ISSN 1089-5639, 2011, vol. 115, no. 35, pp. 10035-10044.
MIKOŁAJCZYK, M.M. - ZALEŚNY, R. - CZYZNIKOWSKA, Z. et al. Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexes. In Journal of molecular modeling. ISSN 1610-2940, 2011, vol. 17, no. 9, pp. 2143-2149.
KARAMANIS, P. - MARCHAL, R. - CARBONNIÉRE, P. - POUCHAN, C. Doping-enhanced hyperpolarizabilities of silicon clusters : a global ab initio and density functional theory study of Si 10 (Li, Na, K) n (n 1, 2) clusters. In Journal of chemical physics. ISSN 0021-9606, 2011, vol. 135, no. 4, article no. 044511.
LIU, Z.-B. - ZHOU, Z.-J. - LI, Z.-R. et al. What is the role of defects in single-walled carbon nanotubes for nonlinear optical property? In Journal of materials chemistry. ISSN 0959-9428, 2011, vol. 21, no. 24, pp. 8905-8910.
ALIPOUR, M. - MOHAJERI, A. On the performance of density functional schemes for computing the static dipole polarizability of 4d transition-metal monohalides. In Molecular physics. ISSN 0026-8976, 2011, vol. 109, no. 11, pp. 1439-1452.
FAN, M. - SUN, S.-L. - QIU, Y.-Q. et al. DFT study on the second-order nonlinear optical property of 12-vertex close-carborane derivatives. In International journal of quantum chemistry. ISSN 0020-7608, 2011, vol. 111, no. 5, pp. 1039-1047.
DE WERGIFOSSE, M. - CHAMPAGNE, B. Electron correlation effects on the first hyperpolarizability of push-pull-π-conjugated systems. In Journal of chemical physics. ISSN 0021-9606, 2011, vol. 134, no. 7, article no. 074113.
ZAWADA, A. - KACZMAREK-KȨDZIERA, A. - BARTKOWIAK, W. Assessment of DFT functionals for the calculation of interaction-induced electric properties of molecular complexes. In Chemical physics letters. ISSN 0009-2614, 2011, vol. 503, no. 1-3, pp. 39-44.
KARAMANIS, P. - POUCHAN, C. - WEATHERFORD, C. A. - GUTSEV, G. L. Evolution of properties in prolate (GaAs) n clusters. In Journal of physical chemistry C. ISSN 1932-7447, 2011, vol. 115, no. 1, pp. 97-107.
ZALEŚNY, R. - BULIK, I.W. - BARTKOWIAK, W. et al. Electronic and vibrational contributions to first hyperpolarizability of donor-acceptor-substituted azobenzene. In Journal of chemical physics. ISSN 0021-9606, 2010, vol. 133, no. 24, article no. 244308.
MISRA, R. - SHARMA, R. - BHATTACHARYYA, S.P. Exploring NLO response of 9,10-donor-acceptor substituted bichromophoric anthracene derivatives. In Journal of computational methods in sciences and engineering. ISSN 1472-7978, 2010, vol. 10, no. 3-6, pp. 149-164.
BURKE, L.A. - HEIRTZLER, F. Spectroscopic and photophysical properties of dicopper(I) metallocyclophanes. In International journal of quantum chemistry. ISSN 0020-7608, 2010, vol. 110, no. 15, pp. 3061-3071.
XENIDES, D. - KARAMANIS, P. - POUCHAN, C. A critical analysis of the performance of new generation functionals on the calculation of the (hyper) polarizabilities of clusters of varying stoichiometry : test case the SimGen (m + n = 7, n = 0-7) clusters. In Chemical physics letters. ISSN 0009-2614, 2010, vol. 498, no. 1-3, pp. 134-139.
ZHAO, K. - LIU, P.-W. - WANG, C.-K. - LUO, Y. Effects of structural fluctuations on two-photon absorption activity of interacting dipolar chromophores. In Journal of physical chemistry B. ISSN 1520-6106, 2010, vol. 114, no. 33, pp. 10814-10820.
ZHAO, H.-B. - SUN, S.-L. - QIU, Y.-Q. et al. Theoretical study on second-order nonlinear optical properties of spin crossover Fe(III) phenolate-pyridyl schiff base complexes. In International journal of quantum chemistry. ISSN 0020-7608, 2010, vol. 110, no. 10, pp. 1863-1870.
BONNESS, S. - FUKUI, H. - YONEDA, K. et al. Theoretical investigation on the second hyperpolarizabilities of open-shell singlet systems by spin-unrestricted density functional theory with long-range correction : range separating parameter dependence. In Chemical physics letters. ISSN 0009-2614, 2010, vol. 493, no. 1-3, pp. 195-199.
KISHI, R. - BONNESS, S. - YONEDA, K. et al. Long-range corrected density functional theory study on static second hyperpolarizabilities of singlet diradical systems. In Journal of chemical physics. ISSN 0021-9606, 2010, vol. 132, no. 9, article no. 094107.
BORINI, S. - LIMACHER, P.A. - LÜTHI, H.P. Structural features analysis and nonlinearity of end-cap-substituted polyacetylenes. In Journal of physical chemistry A. ISSN 1089-5639, 2010, vol. 114, no. 5, pp. 2221-2229.
CHRISTODOULEASJÍ, C. - XENIDES, D. - SIMOS, T. E. Trends of the bonding effect on the performance of DFT methods in electric properties calculations : a pattern recognition and metric space approach on some XY 2 (X = O, S and y = H, O, F, S, Cl) molecules. In Journal of computational chemistry. ISSN 0192-8651, 2010, vol. 31, no. 2, pp. 412-420.
COROZZI, A. - MENNUCCI, B. - CAMMI, R. - TOMASI, J. Structure versus solvent effects on nonlinear optical properties of push-pull systems : a quantum-mechanical study based on a polarizable continuum model. In Journal of physical chemistry A. ISSN 1089-5639, 2009, vol. 113, no. 52, pp. 14774-14784.
SUPONITSKY, K. Yu. - LIAO, Y. - MASUNOV, A.E. Electronic hyperpolarizabilities for donor-acceptor molecules with long conjugated bridges : calculations versus experiment. In Journal of physical chemistry A. ISSN 1089-5639, 2009, vol. 113, no. 41, pp. 10994-11001.
BORINI, S. - LIMACHER, P.A. - LÜTHI, H.P. A systematic analysis of the structure and (hyper)polarizability of donor-acceptor substituted polyacetylenes using a Coulomb-attenuating density functional. In Journal of chemical physics. ISSN 0021-9606, 2009, vol. 131, no. 12, article no. 124105.
LIN, J. - WU, K. - ZHANG, M. A new hybrid DFT approach to electronic excitation and first hyperpolarizabilities of transition metal complexes. In Journal of computational chemistry. ISSN 0192-8651, 2009, vol. 30, no. 13, pp. 2056-2063.
CZYZNIKOWSKA, Z. - KURZAWA, J. - ZALEŚNY, R. et al. Reinvestigation of electronic structure and electric properties of large betaine molecules : a combined long-range-corrected DFT and coupled-cluster study. In Chemical physics letters. ISSN 0009-2614, 2009, vol. 480, no. 1-3, pp. 37-40.
XENIDES, D. Finding the pattern in the space of ab initio and DFT theoretical descriptions : a pattern recognition and metric space approach based on the electric response properties of the open and ring isomers of XO 2 (X=O, S). In Computational Methods in Science and Engineering, vol. 1. Melville : American institiution of physics, 2009. AIP conference proceedings, vol. 1108. ISBN 978-0-7354-0644-5, pp. 215-226.
YU, G.-T. - CHEN, W. - GU, F.L. et al. Theoretical study on static (hyper)polarizabilities for polyimide by the elongation finite-field method. In Molecular physics. ISSN 0026-8976, 2009, vol. 107, no. 1, pp. 81-87.
LOBODA, O. - ZALEŚNY, R. - AVRAMOPPULOS, A. et al. Linear and nonlinear optical properties of [60]fullerene derivatives. In Journal of physical chemistry A. ISSN 1089-5639, 2009, vol. 113, no. 6, pp. 1159-1170.
XU, Y. - XU, C. - ZHOU, T. - CHENG, C. Nonlinear optical properties of Au n-mM m (M = Ag, Cu; m = 1, 2) clusters. In Journal of molecular structure : theochem. ISSN 0166-1280, 2009, vol. 893, no. 1-3, pp. 88-92.
TERENZIANI, F. - KATAN, C. - BADAEVA, E. et al. Enhanced two-photon absorption of organic chromophores : theoretical and experimental assessments. In Advanced materials. ISSN 0935-9648, 2008, vol. 20, no. 24, pp. 4641-4678.
SUPONITSKY, K. Yu. - MASUNOV, A.E. - ANTIPIN, M. Yu. Conformational dependence of the first molecular hyperpolarizability in the computational design of nonlinear optical materials for optical switching. In Mendeleev communications. ISSN 0959-9436, 2008, vol. 18, no. 5, pp. 265-267.
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