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First hyperpolarizability of polymethineimine with long-range corrected functionals
Title First hyperpolarizability of polymethineimine with long-range corrected functionals Par.title Prvé hyperpolarizovateľnosti polymetínimínu s funkcionálmi korigovanými na sily ďalekého dosahu Author info Denis Jacquemin ... [et al.] Author Jacquemin Denis (20%%)
Another authors Perpéte Eric A. (Author) (15%%)
Medveď Miroslav 1971- (Author) (15%%) UMBFP08 - Katedra chémie
Scalmani Giovanni (Author) (10%%)
Frisch Michael J. (Author) (10%%)
Kobayashi Rika (Author) (10%%)
Adamo Carlo (Author) (20%%)
Source document The Journal of Chemical Physics. Vol. 126, no. 19 (2007), pp. 191108. - New York : American Institute of Physics, 2007 Note Bibl. Keywords hyperpolarizovateľnosť DFT metóda polymetínimín hyperpolarizability DFT method polymethineimine Language English Country United States of America systematics 54 Public work category ADC No. of Archival Copy 7013 Repercussion category 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.
TERENZIANI, F. - KATAN, C. - BADAEVA, E. et al. Enhanced two-photon absorption of organic chromophores : theoretical and experimental assessments. In Advanced materials. ISSN 0935-9648, 2008, vol. 20, no. 24, pp. 4641-4678.
SUPONITSKY, K. Yu. - MASUNOV, A.E. - ANTIPIN, M. Yu. Conformational dependence of the first molecular hyperpolarizability in the computational design of nonlinear optical materials for optical switching. In Mendeleev communications. ISSN 0959-9436, 2008, vol. 18, no. 5, pp. 265-267.
KARAMANIS, P. - XENIDES, D. - LESZCSZYNSKI, J. The polarizabilities of small stoichiometric aluminum phosphide clusters AlnPn (n = 2-9). Ab initio and density functional investigation. In Chemical physics letters. ISSN 0009-2614, 2008, vol. 457, no. 1-3, pp. 137-142.
KARAMANIS, P. - LESZCZYNSKI, J. Correlations between bonding, size, and second hyperpolarizability (γ) of small semiconductor clusters : Ab initio study on Aln Pn clusters with n=2, 3, 4, 6, and 9. In Journal of chemical physics. ISSN 0021-9606, 2008, vol. 128, no. 15, article no. 154323.
KIRTMAN, B. - BONNESS, S. - RAMIREZ-SOLIS, A. et al. Calculation of electric dipole (hyper)polarizabilities by long-range-correction scheme in density functional theory : a systematic assessment for polydiacetylene and polybutatriene oligomers. In Journal of chemical physics. ISSN 0021-9606, 2008, vol. 128, no. 11, article no. 114108.
GARZA, Alejandro J. - OSMAN, Osman Ibrahim - WAZZAN, Nuha Ahmed et al. Prediction of the linear and nonlinear optical properties of tetrahydronaphthalone derivatives via long-range corrected hybrid functionals. In Molecular physics. ISSN 0026-8976, 2014, vol. 112, no. 24, pp. 3165-3172.
HAPKA, Michal - RAJCHEL, Lukasz - MODRZEJEWSKI, Marcin et al. Tuned range-separated hybrid functionals in the symmetry-adapted perturbation theory. In Journal of chemical physics. ISSN 0021-9606, 2014, vol. 141, no. 13, article no. 30371.
ALPARONE, Andrea. Structural, torsional, vibrational and response electric properties of 2,2´-bitellurophene rotamers. An ab initio and density functional theory investigation. In Structural chemistry. ISSN 1040-0400, 2014, vol. 25, no. 3, pp. 959-968.
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.
SEIDLER, Tomasz - STADNICKA, Katarzyna - CHAMPAGNE, Benoit. Evaluation of the linear and second-order NLO properties of molecular crystals within the local field theory : electron correlation effects, choice of XC functional, ZPVA contributions, and impact of the geometry in the case of 2-Methyl-4-nitroaniline. In Journal of chemical theory and computation. ISSN 1549-9618, 2014, vol. 10, no. 5, pp. 2114-2124.
SUN, Haitao - AUTSCHBACH, Jochen. Electronic energy gaps for pi-conjugated oligomers and polymerscCalculated with density functional theory. In Journal of chemical theory and computation. ISSN 1549-9618, 2014, vol. 10, no. 3, pp. 1035-1047.
GARZA, Alejandro J. - OSMAN, Osman Ibrahim - WAZZAN, Nuha Ahmed et al. A computational study of the nonlinear optical properties of carbazole derivatives : theory refines experiment. In Theoretical chemistry accounts. ISSN 1432-881X, 2014, vol. 133, no. 4, article no. 1458.
SI, Yanling - YANG, Guochun. Nonplanar donor-acceptor chiral molecules with large second-order optical nonlinearities : 1,1,4,4-Tetracyanobuta-1,3-diene derivatives. In Journal of physical chemistry A. ISSN 1089-5639, 2014, vol. 118, no. 6, pp. 1094-1102.
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, article 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.
NENON, Sebastien - CHAMPAGNE, Benoit - SPASSOVA, Milena I. Assessing long-range corrected functionals with physically-adjusted range-separated parameters for calculating the polarizability and the second hyperpolarizability of polydiacetylene and polybutatriene chains. In Physical chemistry chemical physics. ISSN 1463-9076, 2014, vol. 16, no. 15, pp. 7083-7088.
TU, Chunyun - YU, Guangtao - YANG, Guanghui et al. Constructing (super) alkali-boron-heterofullerene dyads: an effective approach to achieve large first hyperpolarizabilities and high stabilities in M3O-BC59 (M = Li, Na and K) and K@n-BC59 (n=5 and 6). In Physical chemistry chemical physics. ISSN 1463-9076, 2014, vol. 16, no. 4, pp. 1597-1606.
WIELGUS, Malgorzata - ZALESNY, Robert - MURUGAN, N. Arul et al. Two-photon solvatochromism II: Experimental and theoretical study of solvent effects on the two-photon absorption spectrum of reichardt's dye. In Chemphyschem. ISSN 1439-4235, 2013, vol. 14, no. 16, pp. 3731-3739.
GARZA, Alejandro J. - OSMAN, Osman I. - WAZZAN, Nuha A. et al. Photochromic and nonlinear optical properties of fulgides : a density functional theory study. In Computational and theoretical chemistry. ISSN 2210-271X, 2013, vol. 1022, pp. 82-85.
OTERO, Nicolas - Van ALSENOY, Christian - KARAMANIS, Panaghiotis - POUCHAN, Claude. Electric response properties of neutral and charged Al13X (X = Li, Na, K) magic clusters. A comprehensive ab initio and density functional comparative study. In Computational and theoretical chemistry. ISSN 2210-271X, 2013, vol. 1021, pp. 114-123.
MAROULIS, George. Electric quadrupole moment and quadrupole polarizability of the copper dimer from high level ab initio and density functional theory calculations. In Computational and theoretical chemistry. ISSN 2210-271X, 2013, vol. 1021, pp. 233-239.
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.
SUPONITSKY, Kyrill Yu - MASUNOV, Artem E. Supramolecular step in design of nonlinear optical materials: Effect of pi ... pi stacking aggregation on hyperpolarizability. In Journal of chemical physics. ISSN 0021-9606, 2013, vol. 139, no. 9, article no. 094310.
GARZA, Alejandro J. - OSMAN, Osman Ibrahim - SCUSERIA, Gustavo E. et al. Nonlinear optical properties of DPO and DMPO : a theoretical and computational study. In Theoretical chemistry accounts. ISSN 1432-881X, 2013, vol. 132, no. 9, article no. UNSP 1384.
LU, Shih-I. Computational investigation of first hyperpolarizability in substituted hydrazones. In Chemical physics letters. ISSN 0009-2614, 2013, vol. 581, pp. 42-46.
SUN, Haitao - AUTSCHBACH, Jochen. Influence of the delocalization error and applicability of optimal functional tuning in density functional calculations of nonlinear optical properties of organic donor-acceptor chromophores. In Chemphysychem. ISSN 1439-4235, 2013, vol. 14, no. 11, pp. 2450-2461.
LIU, Zhen-Bo - LI, Yan-Chun - WANG, Jia-Jun et al. Effects of the cage unit size and number of cage units as well as bridge unit on the second order nonlinear optical response in multicage electride molecules. In Journal of physical chemistry A. ISSN 1089-5639, 2013, vol. 117, no. 30, pp. 6678-6686.
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.
GARZA, Alejandro J. - SCUSERIA, Gustavo E. - KHAN, Sher B. - ASIRI, Abdullah Mohamed. Assessment of long-range corrected functionals for the prediction of non-linear optical properties of organic materials. In Chemical physics letters. ISSN 0009-2614, 2013, vol. 575, pp. 122-125.
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.
LI, Xiao-Qian - MA, Na-Na - LI, Xue et al. Theoretical study on second-order nonlinear optical properties of 12-Vertex carborane Ni(II) complexes. In Chemical journal of Chinese universities. ISSN 0251-0790, 2013, vol. 34, no. 1, pp. 135-141.
SUN, Haitao - TIAN, Xiaohui - AUTSCHBACH, Jochen et al. Spirooxazine-based multifunctional molecular switches with tunable photochromism and nonlinear optical response. In Journal of materials chemistry C. ISSN 2050-7526, 2013, vol. 1, no. 36, pp. 5779-5790.
SI, Yanling - YANG, Guochun - SU, Zhongmin. Chiroptical, linear, and second-order nonlinear optical properties of tetrathiafulvalenylallene : a multifunctional molecular material. In Journal of materials chemistry C. ISSN 2050-7526, 2013, vol. 1, no. 7, pp. 1399-1406.
ZHANG, Yuexing - CHAMPAGNE, Benoit. Theoretical insight into the second-order NLO response of the Bis{4-[2-(4-pyridyl)ethenyl]benzoato}-zinc(II) metal-organic framework. In Journal of physical chemistry C. ISSN 1932-7447, 2012, vol. 116, no. 41, pp. 21973-21981.
MA, Na-Na - SUN, Shi-Ling - LIU, Chun-Guang - SUN, Xiu-Xin - QIU, Yong-Qing. Quantum chemical study of redox-switchable second-order nonlinear optical responses of D-pi-A system BNbpy and metal Pt(II) chelate complex. In Journal of physical chemistry A. ISSN 1089-5639, 2011, vol. 115, no. 46, pp. 13564-13572.
KOCH, Rainer - FINNERTY, Justin J. - BRUHN, Torsten. Theoretical study on the nonlinear optical properties of phenylenes and influencing factors. In Journal of physical organic chemistry. ISSN 0894-3230, 2008, vol. 21, no. 11, pp. 954-962.
MISRA, Ramprasad - SHARMA, Rahul - BHATTACHARYYA, S.P. Exploring NLO response of 9,10-donor-acceptor substituted bichromophoric anthracene derivatives. In Atomic and molecular nonlinear optics: theory, experiment and computation : a homage to the pioneering work of Stanislaw Kielich (1925-1993). Amsterdam : IOS Press, 2011. ISBN 978-1-60750-742-0, pp. 55-70.
ZALESNY, R. - BULIK, I.W. - MIKOLAJCZYK, M. et al. Critical assessment of density functional theory for computing vibrational (Hyper)polarizabilities. In ICCMSE 2009 : 7th international conference on computational methods in sciences and engineering 2009 (ICCMSE 2009). Melville : American institut of physics, 2012. AIP conference proceedings, vol. 1504. ISBN 978-0-7354-1122-7, pp. 655-658.
ALPARONE, Andrea. Solvation effects on the static and dynamic first-order electronic and vibrational hyperpolarizabilities of uracil : a polarized continuum model investigation. In Scientific world journal. ISSN 1537-744X, 2013, article no. 652124.
JOHNSON, Lewis E. - DALTON, Larry R. - ROBINSON, Bruce H. Optimizing calculations of electronic excitations and relative hyperpolarizabilities of electrooptic chromophores. In Accounts of chemical research. ISSN 0001-4842, 2014, vol. 47, no. 11, pp. 3258-3265.
LU, Shih-I. On the performance of range-separated hybrid in computations of dynamic quadratic polarizability of solution-phase organic molecules : a comparison to MP2(Full) calculation. In Theoretical chemistry accounts. ISSN 1432-881X, 2014, vol. 134, no. 1, article no. 1589.
GARZA, Alejandro J. - WAZZAN, Nuha A. - ASIRI, Abdullah M. - SCUSERIA, Gustavo E. Can short- and middle-range hybrids describe the hyperpolarizabilities of long-range charge-transfer compounds? In Journal of physical chemistry A. ISSN 1089-5639, 2014, vol. 118, no. 50, pp. 11787-11796.
PLAQUET, Aurelie - BOGDAN, Elena - ANTONOV, Liudmil et al. Solvent effects on the nonlinear optical responses of anil derivatives. In ICCMSE 2010 : proceedings of the international conference of computational methods in sciences and engineering. Melville : American institut of physics, 2015. AIP conference proceedings, vol. 1642. ISBN 978-0-7354-1282-8, pp. 488-496.
PLAQUET, Aurelie - CHAMPAGNE, Benoit - DUCASSE, Laurent et al. Assessment of density functional theory approaches to evaluate the first hyperpolarizabilities : the case of molecular switches. In ICCMSE 2010 : proceedings of the international conference of computational methods in sciences and engineering. Melville : American institut of physics, 2015. AIP conference proceedings, vol. 1642. ISBN 978-0-7354-1282-8, pp. 481-487.
WEN, Jin - HAVLAS, Zdenek - MICHL, Josef. Captodatively stabilized biradicaloids as chromophores for singlet fission. In Journal of the American chemical society. ISSN 0002-7863, 2015, vol. 137, no. 1, pp. 165-172.
GARZA, Alejandro J. - OSMAN, Osman I. - ASIRI, Abdullah M. - SCUSERIA, Gustavo E. Can gap tuning schemes of long-range corrected hybrid functionals improve the description of hyperpolarizabilities? In Journal of physical chemistry B. ISSN 1520-6106, 2015, vol. 119, no. 3, pp. 1202-1212.
SILVA, Daniel L. - FONSECA, Ruben D. - VIVAS, Marcelo G. et al. Experimental and theoretical investigation of the first-order hyperpolarizability of a class of triarylamine derivatives. In Journal of chemical physics. ISSN 0021-9606, 2015, vol. 142, no. 6, article no. 064312.
MAHMOOD, Asif - ABDULLAH, Muhammad Imran - KHAN, Salah Ud-Din. Enhancement of nonlinear optical (NLO) properties of indigo through modification of auxiliary donor, donor and acceptor. In Spectrochimica acta part A : molecular and biomolecular spectroscopy. ISSN 1386-1425, 2015, vol. 139, no., pp. 425-430.
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 chemisty. ISSN 0192-8651, 2015, vol. 36, no. 15, pp. 1124-1131.
LI, Weiqi - ZHOU, Xin - WANG, Qiang - XIONG, Zhuang - QUAN, Wei. Structural, nonlinear optical, and vibration properties of the C40H10 Buckybowl modified with nitrogen atoms. In International journal of quantum chemistry. ISSN 0020-7608, 2015, vol. 115, no. 21, pp. 1553-1560.
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