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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 Longitudinal NLO Properties of C2H2, HCCF, and C2F2: Electron Correlation and Vibration Effects Author info Miroslav Medveď...[et al.] Author Medveď Miroslav 1971- UMBFP08 - Katedra chémie
Another authors Noga Jozef (Author)
Jacquemin Denis (Author)
Perpéte Eric A. (Author)
Source document International Journal of Quantum Chemistry. Vol. 102, no. 2 (2005), pp. 209-223. - Hoboken : Wiley-Blackwell, 2005 Keywords chémia - chemistry elektrónová korelácia optika - optics nonlinear optical properties nuclear relaxation effects Language English Country United States of America systematics 54 Public work category ADC No. of Archival Copy 1478 Repercussion category 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.
Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika Title Dipole polarizability and second hyperpolarizability of difluoroacetylene Subtitle basis set dependence and electron correlation effects Author info Miroslav Medveď ... [et al.] Author Medveď Miroslav 1971- UMBFP08 - Katedra chémie
Co-authors Champagne Benoit
Another authors Noga Jozef (Author)
Perpéte Eric A. (Author)
Source document Journal of Computational Methods in Sciences and Engineering. Vol. 10 ,(4) (2004), s. 251-265 Keywords elektrónová korelácia nukleárna relaxácia palarizability coupled cluster method approximation Language English Country United States of America systematics 54 Public work category ADE No. of Archival Copy 1479 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ