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A generalized Romberg differentiation procedure for calculation of hyperpolarizabilities

  1. NázovA generalized Romberg differentiation procedure for calculation of hyperpolarizabilities
    Súbež.n.Zovšeobecnená Rombergova procedúra derivovania pre výpočet hyperpolarizovateľností
    Aut.údajeMiroslav 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
    KrajinaHolandsko
    Systematika 543
    AnotáciaA 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 kópie7572
    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
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