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Title Tuning the NLO properties of polymethineimine chains by chemical substitution Author info Miroslav Medveď, Denis Jacquemin Author Medveď Miroslav 1971- (60%) UMBFP08 - Katedra chémie
Co-authors Jacquemin Denis (40%)
Source document Chemical Physics. Vol. 415 (2013), pp. 196-206. - Amsterdam : Elsevier B.V., 2013 Keywords nonlinear optical properties polymethineimine derivatives electron delocalization unit cell asymmetry electron correlation Language English Country Netherlands systematics 51 Public work category ADC No. of Archival Copy 26476 Repercussion category 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.
BURES, Filip. Fundamental aspects of property tuning in push-pull molecules. In RSC advances. ISSN 2046-2069, 2014, vol. 4, no. 102, pp. 58826-58851.
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.
LI, Fengyun - SHI, Weilin - ZHOU, Dong - LIU, Ruliang - XIA, Yue - LI, Baohua - CHEN, Baohua - CAI, Qiang. Synthesis and characterization of a cyclic polyacetonitril oligomer and its application on solid polymer electrolyte. In International journal of electrochemical science. ISSN 1452-3981, 2015, vol. 10, no. 7, pp. 5561-5575.
Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika Title Static NLO responses of fluorinated polyacetylene chains evaluated with long-range corrected density functionals Author info Miroslav Medveď, Šimon Budzák, Tadeusz Pluta Author Medveď Miroslav 1971- (40%) UMBFP08 - Katedra chémie
Co-authors Budzák Šimon 1982- (30%) UMBFP08 - Katedra chémie
Pluta Tadeusz (30%)
Source document Chemical physics letters. Vol. 515, no. 1-3 (2011), pp. 78-84. - Amsterdam : Elsevier B.V., 2011 Keywords nelineárne optické vlastnosti oligoméry elektrónová delokalizácia asymetria monomérnej jednotky elektrónová korelácia nonlinear optical properties oligomers electron delocalization unit cell asymmetry electron correlation Language English Country Netherlands systematics 54 535 Public work category ADC No. of Archival Copy 19744 Repercussion category 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.
Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika Title High second-order NLO responses of dehydrogenated hydrogen cyanide borane(1) oligomers Author info Miroslav Medveď, Šimon Budzák, Ivan Černušák Author Medveď Miroslav 1971- (40%) UMBFP08 - Katedra chémie
Co-authors Budzák Šimon 1982- (30%) UMBFP08 - Katedra chémie
Černušák Ivan (30%)
Source document Journal of Molecular Structure : THEOCHEM. Vol. 961, no. 1-3 (2010), pp. 66-72. - Amsterdam : Elsevier B.V., 2010 Keywords nonlinear optical properties oligomers electron delocalization unit cell asymmetry electron correlation Language English Country Netherlands systematics 54 Public work category ADC No. of Archival Copy 18024 Repercussion category SI, Yanling - YANG, Guochun. Computational study of chiral molecules with high intrinsic hyperpolarizabilities. In Molecular physics. ISSN 0026-8976, 2012, vol. 110, no. 6, pp. 333-341.
QIN, Chunsheng - SI, Yanling - YANG, Guochun - SU, Zhongmin. Quantum chemical study of structures, electronic spectrum, and nonlinear optical properties of polynuclear lithium compounds. In Computational and theoretical chemistry. ISSN 2210-271X, 2011, vol. 966, no. 1-3, pp. 14-19.
LIU, Yan - YANG, Guochun - SUN, Shiling et al. Theoretical study on the second-order nonlinear optical properties of C,B-subtituted carborane conjugated derivatives. In Journal of theoretical & computational chemistry. ISSN 0219-6336, 2012, vol. 11, no. 5, pp. 1121-1133.
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.
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.
GHIASI, Reza - GHOLIPOUR, Forough. Borazine-based conjugated derivatives : structural, electronic, and optical properties. In Russian journal of physical chemistry A. ISSN 0036-0244, 2014, vol. 88, no. 6, pp. 984-994.
GHIASI, Reza - AKBARI, Sara. A density functional theory study on structrue and properties of benzene and borazine-based chromophores. In Journal of the Chilean chemical society. ISSN 0717-9707, 2014, vol. 59, no. 4, pp. 2666-2673.
ZOUAOUI-RABAH, M. - SEKKAL-RAHAL, M. - DJILANI-KOBIBI, F. - ELHORRI, A. M. - SPRINGBORG, M. Performance of hybrid DFT compared to MP2 methods in calculating nonlinear optical properties of divinylpyrene derivative molecules. In Journal of physical chemistry A. ISSN 1089-5639, 2016, vol. 120, no. 44, pp. 8843-8852.
MISHUROV, D. - VORONKIN, A. - ROSHAL, A. Hydroxyflavone-containing polymers : theoretical prediction of spectral and nonlinear optical properties. In Functional materials. ISSN 1027-5495, 2019, vol. 26, no. 1, pp. 164-173.
Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika Title Enhancement of the second-order NLO responses of boron-nitrogen oligomers by copolymerization with polyyne Par.title Zosilnenie NLO odozvy oligomérov bóru a dusíka kopolymerizáciou s polyínmi Author info Miroslav Medveď ... [et al.] Author Medveď Miroslav 1971- (40%) UMBFP08 - Katedra chémie
Co-authors Budzák Šimon 1982- (30%) UMBFP08 - Katedra chémie
Jacquemin Denis (20%)
Perpéte Eric A. (10%)
Source document Journal of Molecular Structure : THEOCHEM. Vol. 901, no. 1-3 (2009), pp. 194-201. - Amsterdam : Elsevier B.V., 2009 Keywords nonlinear optical properties copolymerization electron delocalization unit cell asymmetry electron correlation Language English Country Netherlands systematics 54 Annotation 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) Public work category ADC No. of Archival Copy 11628 Repercussion category 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.
Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika