Výsledky vyhľadávania
Názov NLO responses of π-conjugated oligomers containing carbon, boron and nitrogen skeleton atoms Aut.údaje Miroslav Medveď ... [et al.] Autor Medveď Miroslav 1971- (20%) UMBFP08 - Katedra chémie
Spoluautori Budzák Šimon 1982- (20%) UMBFP08 - Katedra chémie
Černušák Ivan (20%)
Jacquemin Denis (20%)
Perpéte Eric A. (20%)
Zdroj.dok. Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists - WATOC 2011. S. PII 022. - Paris : WATOC - World Association of Theoretical and Computational Chemists, 2011 ; Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists - WATOC 2011 Kľúč.slová NLO odozvy pí-konjugované polyméry NLO responses pí-conjugated oligomers Jazyk dok. angličtina Krajina Španielsko Systematika 54 Kategória publikačnej činnosti BFA Číslo archívnej kópie 21545 Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ 
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Názov Enhancement of the second-order NLO responses of boron-nitrogen oligomers by copolymerization with polyyne Súbež.n. Zosilnenie NLO odozvy oligomérov bóru a dusíka kopolymerizáciou s polyínmi Aut.údaje Miroslav Medveď ... [et al.] Autor Medveď Miroslav 1971- (40%) UMBFP08 - Katedra chémie
Spoluautori Budzák Šimon 1982- (30%) UMBFP08 - Katedra chémie
Jacquemin Denis (20%)
Perpéte Eric A. (10%)
Zdroj.dok. Journal of Molecular Structure : THEOCHEM. Vol. 901, no. 1-3 (2009), pp. 194-201. - Amsterdam : Elsevier B.V., 2009 Kľúč.slová nonlinear optical properties copolymerization electron delocalization unit cell asymmetry electron correlation Jazyk dok. angličtina Krajina Holandsko Systematika 54 Anotácia The enhancement of the static electronic second-order NLO properties of the linear boron-nitrogen chains by copolymerization with polyyne that is related mainly to the changes in the bond length alternation (BLA) parameter has been investigated at the HF and MP2 levels using the 6-311G(d,p) and 6-311+G(d,p) basis sets. The non-zero BLA parameter combined with ununiform electron distribution along the chain yealds a unit cell asymmetry necessary for large second-order NLO responses. Alternance of the single and triple bonds brings an efficient electron delocalization resulting in large polymeric electronic dipole polarizability (186 +- 1 a.u. per unit cell). The unit cell asymmetry and large delocalization lead to sizeable longitudinal first hyperpolarizability (5850 +- 100 a.u. per unit cell) Kategória publikačnej činnosti ADC Číslo archívnej kópie 11628 Kategória ohlasu ARAKAWA, Yuki - KANG, Sungmin - NAKAJIMA, Shunpei et al. Diphenyltriacetylenes : novel nematic liquid crystal materials and analysis of their nematic phase-transition and birefringence behaviours. In Journal of materials chemistry C. ISSN 2050-7526, 2013, vol. 1, no. 48, pp. 8094-8102.
CHAMPAGNE, Benoit. X Polarizabilities and hyperpolarizabilities. In Chemical modelling : applications and theory. Cambridge : Royal society of chemistry, 2010. Vol. 7. ISBN 978-1-84755-075-0, pp. 43-88.
BULATOV, V. Yu - SMIRNOV, M. B. - SUKHOMLINOV, S. V. Modelling of dielectric properties of non-linear optic materials based on linear molecules. In Journal of physics : conference series : 21st Russian youth conference on physics of semiconductors and nanostructures, opto- and nanoelectronics (RYCPS 2019), St. Petersburg, 25th-29th November 2019. ISSN 1742-6588, 2020, vol. 1482, no. 1, pp. 1-5.
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Názov Enhancement of second-order NLO responses of boron-nitrogen oligomers by copolymerization with polyyne Aut.údaje Miroslav Medveď ...[et al.] Autor Medveď Miroslav 1971- (25%) UMBFP08 - Katedra chémie
Spoluautori Budzák Šimon 1982- (25%) UMBFP08 - Katedra chémie
Jacquemin Denis (25%)
Perpéte Eric A. (25%)
Zdroj.dok. Central European Symposium on Theoretical Chemistry : CESTC2008 : conference book, 7th symposium, September 28 - October 1, Hejnice. S. 60-61. - Praha : J. Heyrovsky Institute of Physical Chemistry, 2008 Kľúč.slová chémia - chemistry Jazyk dok. angličtina Krajina Česká republika Systematika 54 Kategória publikačnej činnosti BFA Číslo archívnej kópie 10154 Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ nerozpoznaný
Názov A generalized Romberg differentiation procedure for calculation of hyperpolarizabilities Súbež.n. Zovšeobecnená Rombergova procedúra derivovania pre výpočet hyperpolarizovateľností Aut.údaje Miroslav Medveď ... [et al.] Autor Medveď Miroslav 1971- (30%%) UMBFP08 - Katedra chémie
Spoluautori Stachová Mária 1981- (30%%) UMBFP10 - Katedra matematiky
Jacquemin Denis (20%%)
André Jean-Marie (10%%)
Perpéte Eric A. (10%%)
Zdroj.dok. Journal of Molecular Structure : THEOCHEM. Vol. 847, no. 1-3 (2007), pp. 39-46. - Amsterdam : Elsevier B.V., 2007 Kľúč.slová Romberg method numerical differentiation rounding and truncation errors hyperpolarizability Rombergova metóda numerická derivácia zaokrúhľovacia chyba hyperpolarizovateľnosť Jazyk dok. angličtina Krajina Holandsko Systematika 543 Anotácia A generalized Romberg differentiation procedure decreasing truncation errors for numerical evaluation of first-order as well as higher-order derivatives is proposed. In comparison with the original Romberg method the higher-order terms are eliminated more efficiently. Moreover, the generalized scheme is more robust in treating rounding errors, as shown by numerical tests. The proposed method can find a wide range of applications including the evaluation of electronic and vibrational (hyper)polarizabilities Kategória publikačnej činnosti ADC Číslo archívnej kópie 7572 Kategória ohlasu CZYZNIKOWSKA, Zaneta - GORA, Robert W. - ZALESNY, Robert - BARTKOWIAK, Wojciech - BARANOWSKA-LACZKOWSKA, Angelika - LESZCZYNSKI, Jerzy. The effect of intermolecular interactions on the electric dipole polarizabilities of nucleic acid base complexes. In Chemical physics letters. ISSN 0009-2614, 2013, vol. 555, pp. 230-234.
GORA, Robert W. - ZALESNY, Robert - KOZLOWSKA, Justyna et al. Electric dipole (hyper)polarizabilities of spatially confined LiH molecule. In Journal of chemical physics. ISSN 0021-9606, 2012, vol. 137, no. 9, article no. 094307.
ZAWADA, Agnieszka - GORA, Robert W. - MIKOAJCZYK, Mikolaj M. - BARTKOWIAK, Wojciech. On the calculations of interaction energies and induced electric properties within the polarizable continuum model. In Journal of physical chemistry A. ISSN 1089-5639, 2012, vol. 116, no. 17, pp. 4409-4416.
PASTEKA, Lukas F. - MELICHERCIK, Miroslav - NEOGRADY, Pavel - URBAN, Miroslav. CASPT2 and CCSD(T) calculations of dipole moments and polarizabilities of acetone in excited states. In Molecular physics. ISSN 0026-8976, 2012, vol.110, no. 18, pp. 2219-2237.
KACZMAREK-KEDZIERA, Anna. Confinement effect on p-Nitroaniline electronic spectrum and electric properties. In Journal of physical chemistry A. ISSN 1089-5639, 2011, vol. 115, no. 20, pp. 5210-5220.
GORA, Robert W. - ZALESNY, Robert - ZAWADA, Agnieszka et al. Large changes of static electric properties induced by hydrogen bonding : an ab initio study of linear HCN oligomers. In Journal of physical chemistry A. ISSN 1089-5639, 2011, vol. 115, no. 18, pp. 4691-4700.
ZALESNY, Robert - BULIK, Ireneusz W. - BARTKOWIAK, Wojciech 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. 2443058.
BARTKOWIAK, Wojciech - STRASBURGER, Krzysztof. Linear and nonlinear electric properties of spatially confined LiH molecule, studied with the finite field method. In Journal of molecular structure : theochem. ISSN 0166-1280, 2010, vol. 960, no. 1-3, pp. 93-97.
CZYZNIKOWSKA, Z. - KURZAWA, J. - ZALESNY, 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.
CUKRAS, Janusz - ANTUSEK, Andrej - HOLKA, Filip - SADLEJ, Joanna. Static electric polarizabilities and first hyperpolarizabilities of molecular ions RgH(+) (Rg = He, Ne, Ar, Kr, Xe) : ab initio study. In Chemical physics letters. ISSN 0009-2614, 2009, vol. 474, no. 4-6, pp. 258-262.
MOHAMMED, Ahmed A.K. - LIMACHER, Peter A. - CHAMPAGNE, Benoit. Finding optimal finite field strengths allowing for a maximum of precision in the calculation of polarizabilities and hyperpolarizabilities. In Journal of computational chemistry. ISSN 0192-8651, 2013, vol. 34, no. 17, pp. 1497-1507.
BARANOWSKA-LACZKOWSKA, Angelika - BARTKOWIAK, Wojciech - GORA, Robert W. et al. On the performance of long-range-corrected density functional theory and reduced-size polarized LPol-n basis sets in computations of electric dipole (hyper)polarizabilities ofconjugated molecules. In Journal of computational chemistry. ISSN 0192-8651, 2013, vol. 34, no. 10, pp. 819-826.
BARANOWSKA-LACZKOWSKA, Angelika - FERNANDEZ, Berta - ZALESNY, Robert. New basis sets for the evaluation of interaction-induced electric properties in hydrogen-bonded complexes. In Journal of computational chemistry. ISSN 0192-8651, 2013, vol. 34, no. 4, pp. 275-283.
De WERGIFOSSE, Marc - LIEGEOIS, Vincent - CHAMPAGNE, Benoit. Evaluation of the molecular static and dynamic first hyperpolarizabilities. In International journal of quantum chemistry. ISSN 0020-7608, 2014, vol. 114, no. 14, pp. 900-910.
ZALESNY, Robert. Anharmonicity contributions to the vibrational first and second hyperpolarizability of para-disubstituted benzenes. In Chemical physics letters. ISSN 0009-2614, 2014, vol. 595, pp. 109-112.
SUDOLSKA, Maria - CANTREL, Laurent - BUDZAK, Simon - CERNUSAK, Ivan. Molecular structures and thermodynamic properties of monohydrated gaseous iodine compounds: Modelling for severe accident simulation. In Journal of nuclear matrials. ISSN 0022-3115, 2014, vol. 446, no. 1-3, pp. 73-80.
KOZLOWSKA, Justyna - ZALESNY, Robert - BARTKOWIAK, Wojciech. On the nonlinear electrical properties of molecules in confined spaces From cylindrical harmonic potential to carbon nanotube cages. In Chemical physics. ISSN 0301-0104, 2014, vol. 428, pp. 19-28.
REIS, H. - LUIS, J.M. - GARCIA BORRAS, M. - KIRTMAN, B. Computation of nonlinear optical properties of molecules with large amplitude anharmonic motions. III. Arbitrary double-well potentials. In Journal of chemical theory and computation. ISSN 1549-9618, 2014, vol. 10, no. 1, pp. 236-242.
BEDNARSKA, Joanna - ROZTOCZYNSKA, Agnieszka - BARTKOWIAK, Wojciech - ZALESNY, Robert. Comparative assessment of density functionals for excited-state dipole moments. In Chemical physics letters. ISSN 0009-2614, 2013, vol. 584, pp. 58-62.
ZALESNY, Robert - GORA, Robert W. - KOZLOWSKA, Justyna et al. Resonant and nonresonant hyperpolarizabilities of spatially confined molecules : a case study of cyanoacetylene. In Journal of chemical theory and computation. ISSN 1549-9618, 2013, vol. 9, no. 8, pp. 3463-3472.
BULIK, Ireneusz W. - ZALESNY, Robert - BARTKOWIAK, Wojciech et al. Performance of density functional theory in computing nonresonant vibrational (hyper)polarizabilities. In Journal of computational chemistry. ISSN 0192-8651, 2013, vol. 34, no. 20, pp. 1775-1784.
ZALESNY, Robert - TIAN, Guangjun - HATTIG, Christof et al. Toward assessment of density functionals for vibronic coupling in two-photon absorption : a case study of 4-Nitroaniline. In Journal of computational chemistry. ISSN 0192-8651, 2015, vol. 36, no. 15, pp. 1124-1131.
HADJI, Djebar - RAHMOUNI, Ali. Molecular structure, linear and nonlinear optical properties of some cyclic phosphazenes : a theoretical investigation. In Journal of molecular structure. ISSN 0022-2860, 2016, vol. 1106, pp. 343-351.
OTERO, Nicolas - VAN ALSENOY, Christian - POUCHAN, Claude - KARAMANIS, Panaghiotis. Hirshfeld-based intrinsic polarizability density representations as a tool to analyze molecular polarizability. In Journal of computational chemistry. ISSN 0192-8651, 2015, vol. 36, no. 24, pp. 1831-1843.
Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ Odkazy PERIODIKÁ-Súborný záznam periodika nerozpoznaný
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.
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Názov NLO responses of small polymethineimine oligomers: A CCSD(T) study Súbež.n. NLO odozvy malých polymetylénimínových oligomérov: CCSD(T) štúdia Aut.údaje Miroslav Medveď ... [et al.] Spoluautori Medveď Miroslav 1971- (30%%) UMBFP08 - Katedra chémie
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Assfeld Xavier (Autor) (10%%)
Perpéte Eric A. (Autor) (10%%)
Zdroj.dok. Journal of Molecular Structure : THEOCHEM. Vol. 821, no. 1-3 (2007), pp. 160-165. - Amsterdam : Elsevier B.V., 2007 Kľúč.slová NLO vlastnosti - NLO properties polymetylénimín hyperpolarizovateľnosť CCSD(T) metóda NLO properties hyperpolarizability polymethineimine Jazyk dok. angličtina Krajina Holandsko Systematika 54 Kategória publikačnej činnosti ADC Číslo archívnej kópie 6791 Kategória ohlasu KRAWCZYK, Przemyslaw. DFT study of linear and nonlinear optical properties of donor-acceptor substituted stilbenes, azobenzenes and benzilideneanilines. In Journal of molecular modeling. ISSN 1610-2940, 2010, vol. 16, no. 4, pp. 659-668.
HERNANDEZ-PAREDES, J. - GLOSSMAN-MITNIK, Daniel - DUARTE-MOLLER, A. - FLORES-HOLGUIN, N. Theoretical calculations of molecular dipole moment, polarizability, and first hyperpolarizability of glycine-sodium nitrate. In Journal of molecular structure-Theochem. ISSN 0166-1280, 2009, vol. 905, no. 1-3, pp. 76-80.
AMALANATHAN, M. - XAVIER, T.S. - JOE, I. Hubert - RASTOGI, V.K. Normal coordinate analysis and nonlinear optical response of cross-conjugated system 4,4-dimethyl benzophenone. In Spectrochimica acta part A : molecular and biomolecular spectroscopy. ISSN 1386-1425, 2013, vol. 116, pp. 574-583.
BULIK, Ireneusz W. - ZALESNY, Robert - BARTKOWIAK, Wojciech et al. Performance of density functional theory in computing nonresonant vibrational (hyper)polarizabilities. In Journal of computational chemistry. ISSN 0192-8651, 2013, vol. 34, no. 20, pp. 1775-1784.
Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ Odkazy PERIODIKÁ-Súborný záznam periodika článok
Názov Linear phosphorus-boron chains Podnázov model system with huge electronic first hyperpolarizability Aut.údaje Denis Jacquemin ... [et al.] Autor Jacquemin Denis
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Perpéte Eric A.
Zdroj.dok. International Journal of Quantum Chemistry. Vol. 103, no. 2 (2005), pp. 226-234. - Hoboken : Wiley-Blackwell, 2005 Kľúč.slová (hyper)polarizability electron correlation phosphorus boron Jazyk dok. angličtina Krajina Spojené štáty Systematika 54 Kategória publikačnej činnosti ADC Číslo archívnej kópie 1482 Kategória ohlasu STAUBITZ, Anne - ROBERTSON, Alasdair P. M. - SLOAN, Matthew E. - MANNERS, Ian. Amine- and phosphine-borane adducts : new interest in old molecules. In Chemical reviews. ISSN 0009-2665, 2010, vol. 110, no. 7, pp. 4023-4078.
PANDEY, Souvik - LOENNECKE, Peter - HEY-HAWKINS, Evamarie. Cross-dehydrocoupling : a novel synthetic route to P-B-P-B chains. In Inorganic chemistry. ISSN 0020-1669, 2014, vol. 53, no. 16, pp. 8242-8249.
POPOV, Ivan A. - AVERKIEV, Boris B. - STARIKOVA, Alyona A. et al. Assessing the viability of extended nonmetal atom chains in MnF4n+2 (M = S and Se). In Angewandte chemie : international edition. ISSN 1433-7851, 2015, vol. 54, no. 5, pp. 1476-1480.
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Názov Longitudinal NLO Properties of C2H2, HCCF, and C2F2: Electron Correlation and Vibration Effects Aut.údaje Miroslav Medveď...[et al.] Autor Medveď Miroslav 1971- UMBFP08 - Katedra chémie
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Zdroj.dok. International Journal of Quantum Chemistry. Vol. 102, no. 2 (2005), pp. 209-223. - Hoboken : Wiley-Blackwell, 2005 Kľúč.slová chémia - chemistry elektrónová korelácia optika - optics nonlinear optical properties nuclear relaxation effects Jazyk dok. angličtina Krajina Spojené štáty Systematika 54 Kategória publikačnej činnosti ADC Číslo archívnej kópie 1478 Kategória ohlasu KIRTMAN, Bernard - LUIS, Josep M. Simple finite field nuclear relaxation method for calculating vibrational contribution to degenerate four-wave mixing. In Journal of chemical physics. ISSN 0021-9606, 2008, vol. 128, no. 11.
AVRAMOPOULOS, Aggelos - SERRANO-ANDRES, Luis - LI, Jiabo - REIS, Heribert - PAPADOPOULOS, Manthos G. Linear and nonlinear optical properties of some organoxenon derivatives. In Journal of chemical physics. ISSN 0021-9606, 2007, vol. 127, no. 21.
LUIS, Josep M. - TORRENT-SUCARRAT, Miquel - CHRISTIANSEN, Ove - KIRTMAN, Bernard. Variational calculation of static and dynamic vibrational nonlinear optical properties. In Journal of chemical physics. ISSN 0021-9606, 2007, vol. 127, no. 8.
ALABUGIN, Igor V. - MANOHARAN, Mariappan. Rehybridization as a general mechanism for maximizing chemical and supramolecular bonding and a driving force for chemical reactions. In Journal of computational chemistry. ISSN 0192-8651, 2007, vol. 28, no. 1, pp. 373-390.
MARAVAL, Valerie - CHAUVIN, Remi. Carbo-mers: From skeleton to function. In New journal of chemistry. ISSN 1144-0546, 2007, vol. 31, no. 11, pp. 1853-1873.
PUGH, David - HINCHLIFFE, A. Polarizabilities, Hyperpolarizabilities and Analogous Magnetic Properties. In Chemical Modelling Applications and Theory. Cambridge : Royal Soc Chemistry, 2006. Vol. 4. ISBN 978-1-84755-526-7, pp. 69-107.
ZALESNY, Robert - GORA, Robert W. - LUIS, Josep M. - BARTKOWIAK, Wojciech. On the particular importance of vibrational contributions to the static electrical properties of model linear molecules under spatial confinement. In Physical chemistry - Chemical physics. ISSN 1463-9076, 2015, vol. 17, no. 34, pp. 21782-21786.
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Názov Dipole polarizability and second hyperpolarizability of difluoroacetylene Podnázov basis set dependence and electron correlation effects Aut.údaje Miroslav Medveď ... [et al.] Autor Medveď Miroslav 1971- UMBFP08 - Katedra chémie
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Zdroj.dok. Journal of Computational Methods in Sciences and Engineering. Vol. 10 ,(4) (2004), s. 251-265 Kľúč.slová elektrónová korelácia nukleárna relaxácia palarizability coupled cluster method approximation Jazyk dok. angličtina Krajina Spojené štáty Systematika 54 Kategória publikačnej činnosti ADE Číslo archívnej kópie 1479 Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ článok
Názov Electron correlation effects on the nonlinear optical properties of acetylene and its deprivates Aut.údaje Miroslav Medveď... [et al.] Autor Medveď Miroslav 1971- UMBFP08 - Katedra chémie
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Zdroj.dok. Chemické listy. Roč. 98, č. 8 (2004), s. 542. - Praha : Česká společnost chemická, 2004 ; 56. sjezd chemických společností Kľúč.slová chémia - chemistry acetylén deriváty Jazyk dok. angličtina Krajina Česká republika Systematika 54 Kategória publikačnej činnosti AFG Číslo archívnej kópie 1508 Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ Odkazy PERIODIKÁ-Súborný záznam periodika článok