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1. Static NLO responses of fluorinated polyacetylene chains evaluated with long-range corrected density functionals
| Názov | Static NLO responses of fluorinated polyacetylene chains evaluated with long-range corrected density functionals |
|---|---|
| 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. | Chemical physics letters. Vol. 515, no. 1-3 (2011), pp. 78-84. - Amsterdam : Elsevier B.V., 2011 |
| Kľúč.slová | nelineárne optické vlastnosti oligoméry elektrónová delokalizácia asymetria monomérnej jednotky elektrónová korelácia nonlinear optical properties oligomers electron delocalization unit cell asymmetry electron correlation |
| Jazyk dok. | angličtina |
| Krajina | Holandsko |
| Systematika | 54 |
| 535 | |
| Kategória publikačnej činnosti | ADC |
| Číslo archívnej kópie | 19744 |
| Kategória ohlasu | 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. ALPARONE, Andrea. Response electric properties of alpha-helix polyglycines : a CAM-B3LYP DFT investigation. In Chemical physics letters. ISSN 0009-2614, 2013, vol. 563, pp. 88-92. TOY, Mehmet - TANAK, Hasan. DFT quantum chemical studies on 1-[N-(2-pyridyl)aminomethylidene]-2(1H)-napphtalenone. In Journal of theoretical & computational chemistry. ISSN 0219-6336, 2012, vol. 11, no. 4, pp. 745-762. ALPARONE, Andrea. Linear and nonlinear optical properties of nucleic acid bases. In Chemical physics. ISSN 0301-0104, 2013, vol. 410, pp. 90-98. BULIK, I.W. - ZALEŚNY, R. - BARTKOWIAK, W. 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. ALPARONE, Andrea. Evolution of electric dipole (Hyper)polarizabilities of β-strand polyglycine single chains : an Ab initio and DFT theoretical study. In Journal of physical chemistry A. ISSN 1089-5639, 2013, vol. 117, no. 24, pp. 5184-5194. TANAK, Hasan - TOY, Mehmet. Molecular structure, vibrational spectra, NLO and MEP analysis of bis[2-hydroxy-kappa O-N-(2-pyridyl)-1-naphthaldiminato-kappa N]zinc(II). In Spectrochimica acta part A-molecular and biomolecular sperctroscopy. ISSN 1386-1425, 2013, vol. 115, pp. 145-153. 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. TANAK, Hasan - AGAR, Aysen Alaman - BUYUKGUNGOR, Orhan. Combined experimental and DFT computational studies on (E)-1-(5-nitrothiophen-2-yl)-N-[4-(trifluoromethyl)phenyl] methanimine. In Journal of molecular structure. ISSN 0022-2860, 2013, vol. 1048, pp. 41-50. ALPARONE, Andrea. Second harmonic generation and electro-optical Pockels effect of 1-and 3-nitro-6-azabenzo[a]pyrene N-oxide isomers: A Hartree-Fock and Coulomb-attenuating density functional theory investigation. In Journal of chemical sciences. ISSN 0974-3626, 2014, vol. 126, no. 3, pp. 701-710. VARGAS, Jorge - SPRINGBORG, Michael - KIRTMAN, Bernard. Electronic responses of long chains to electrostatic fields : Hartree-Fock vs. density-functional theory: A model study. In Journal of chemical physics. ISSN 0021-9606, 2014, vol. 140, no. 5, art. no. 054117. ALPARONE, Andrea. Theoretical study on the static and dynamic first-order hyperpolarisabilities of adenine tautomers. In Molecular physics. ISSN 0026-8976, 2014, vol. 112, no. 13, pp. 1755-1760. TANAK, Hasan. Molecular structure, spectroscopic (FT-IR and UV-Vis) and DFT quantum-chemical studies on 2-[(2,4-Dimethylphenyl)iminomethyl]-6-methylphenol. In Molecular physics. ISSN 0026-8976, 2014, vol. 112, no. 11, pp. 1553-1565. ALPARONE, Andrea. Solvation effects on the static and dynamic first-order electronic and vibrational hyperpolarizabilities of uracil : a polarized continuum model investigation. In The scientific world journal. ISSN 1537-744X, 2013, art. no. 652124, pp. 1-7. ALPARONE, Andrea. Static and dynamic electronic (hyper)polarizabilities of dimethylnaphthalene isomers : characterization of spatial contributions by density analysis. In The scientific world journal. ISSN 1537-744X, 2013, art. no. 832682, pp. 1-9. LICARI, Giuseppe - BREVET, Pierre-Francois - VAUTHEY, Eric. Fluorescent DNA probes at liquid/liquid interfaces studied by surface second harmonic generation. In Physical chemistry chemical physics. ISSN 1463-9076, 2016, vol. 18, no. 4, pp. 2981-2992. TSIPIS, Athanassios C. Interaction of elemental mercury with a diverse series of pi-organic substrates probed by computational methods : is mercury fixation possible? In ACS earth and space chemistry. ISSN 2472-3452, 2018, vol. 2, no. 5, special no., pp. 451-+. KODIKARA, Mahesh S. - STRANGER, Robert - HUMPHREY, Mark G. Computational studies of the nonlinear optical properties of organometallic complexes. In Coordination chemistry reviews. ISSN 0010-8545, 2018, vol. 375, special no., pp. 389-409. |
| 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. | |
| Katal.org. | BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici |
| Báza dát | xpca - PUBLIKAČNÁ ČINNOSŤ |
| Odkazy | PERIODIKÁ-Súborný záznam periodika |