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Articles de revues sur le sujet « NLO Calculations »

Auteur : Grafiati
Publié le 9 mars 2023
Mis à jour le 10 mars 2023

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1

Bevilacqua, G., M. Czakon, M. V. Garzelli, A. van Hameren, Y. Malamos, C. G. Papadopoulos, R. Pittau et M. Worek. « NLO QCD calculations with HELAC-NLO ». Nuclear Physics B - Proceedings Supplements 205-206 (août 2010) : 211–17. http://dx.doi.org/10.1016/j.nuclphysbps.2010.08.045.

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Bevilacqua, G. « Recent developments in automated NLO calculations : the HELAC-NLO case ». Fortschritte der Physik 58, no 7-9 (16 mars 2010) : 651–55. http://dx.doi.org/10.1002/prop.201000045.

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Cullen, G., H. van Deurzen, N. Greiner, G. Heinrich, G. Luisoni, P. Mastrolia, E. Mirabella et al. « GoSam applications for automated NLO calculations ». Journal of Physics : Conference Series 523 (6 juin 2014) : 012056. http://dx.doi.org/10.1088/1742-6596/523/1/012056.

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Ventura, G. B., D. J. Passos, J. M. Viana Parente Lopes et J. M. B. Lopes dos Santos. « Theoretical calculations of nonlinear optical calculations of 2D materials ». EPJ Web of Conferences 233 (2020) : 03001. http://dx.doi.org/10.1051/epjconf/202023303001.

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One important feature of two dimensional (2D) materials is that they possess an exceptional nonlinear optical (NLO) response to light, with conduc¬tivities that are several orders of magnitude larger than their 3D counterparts. The theoretical descriptions of these NLO responses in crystalline systems in¬volve two different representations of the perturbation: the length and velocity gauges. The former has been the formalism of choice for the past two decades; the latter was implemented only recently, due to concerns that it could not be pratically implemented without breaking sum rules – a set of identities that en¬sure the equivalence between the two formalisms – which would then render the results unphysical. In this work, we shall review and summarize our contri¬butions to the study of the two formalisms and of their relationship by means of the aforementioned sum rules.
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DU, XIAOFENG, NANA MA, SHILING SUN, HAIMING XIE et YONGQING QIU. « THEORETICAL INVESTIGATION ON PHOTOISOMERIZATION SWITCHABLE SECOND-ORDER NONLINEAR OPTICAL PROPERTIES OF Λ-SHAPED DIARYLETHENE DERIVATIVES ». Journal of Theoretical and Computational Chemistry 12, no 04 (juin 2013) : 1350029. http://dx.doi.org/10.1142/s0219633613500296.

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The nonlinear optical (NLO) properties of Λ-shaped diarylethene (DAE) derivatives 1a(b)–4a(b) and their NLO switching effects were studied by using the density functional theory (DFT) methods. The results demonstrate that all of the open-ring molecules and their own closed-ring forms meet the model of NLO switching tuned by photoisomerization. The βtot values of 1b–3b are 16 times as small as that of their open-ring forms, and βtot value of 4b is 4 times as large as that of 4a. The spin interactions of open-shell closed-ring molecules are larger than that of their open-ring forms, and it could increase the NLO responses to some degree. Nature bond orbital (NBO) calculations indicate that large charge differences between electron-deficient and electron-rich centers are beneficial to charge transfer (CT), and the overlap between frontier molecular orbital (FMO) is also advantageous to the CT and NLO responses. Time-dependent density functional theory (TD-DFT) calculations show βtot values of all molecules meet the two-level model very well, and the smaller the ΔE ge , the larger the βtot value.
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CABUK, SULEYMAN. « FIRST-PRINCIPLES STUDY OF THE ELECTRONIC, LINEAR, AND NONLINEAR OPTICAL PROPERTIES OF Li(Nb, Ta)O3 ». International Journal of Modern Physics B 24, no 32 (30 décembre 2010) : 6277–90. http://dx.doi.org/10.1142/s0217979210054415.

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We investigate the energy band structure, total density of states, the linear, nonlinear optical (NLO) response, and the electron energy-loss spectrum for Li(Nb, Ta)O 3 using first principles calculations based on density functional theory in its local density approximation. Our calculation shows that these compounds have similar structures. The indirect band gaps of 3.39 eV (LiNbO3) and 3.84 eV (LiTaO3) at the Γ–Z direction in the Brillouin zone are found. A simple scissor approximation is applied to adjust the band energy gap from the calculations to match the experimental values. The optical spectra are analyzed and the origins of some of the peaks in the spectra are discussed in terms of calculated electronic structure. Calculations are reported for the frequency-dependent complex second-order NLO susceptibilities [Formula: see text] up to 10 eV and for zero-frequency limit [Formula: see text]. The results are compared with the theoretical calculations and the available experimental data.
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Laenen, Eric. « NLO calculations for charm production in DIS ». Journal of Physics G : Nuclear and Particle Physics 26, no 5 (28 avril 2000) : 734–36. http://dx.doi.org/10.1088/0954-3899/26/5/337.

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Gleisberg, T., et F. Krauss. « Automating dipole subtraction for QCD NLO calculations ». European Physical Journal C 53, no 3 (15 décembre 2007) : 501–23. http://dx.doi.org/10.1140/epjc/s10052-007-0495-0.

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Catani, S., et M. H. Seymour. « NLO calculations in QCD : a general algorithm ». Nuclear Physics B - Proceedings Supplements 51, no 3 (décembre 1996) : 233–42. http://dx.doi.org/10.1016/s0920-5632(96)90030-4.

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Günay, N., H. Pir, D. Avcı et Y. Atalay. « NLO and NBO Analysis of Sarcosine-Maleic Acid by Using HF and B3LYP Calculations ». Journal of Chemistry 2013 (2013) : 1–16. http://dx.doi.org/10.1155/2013/712130.

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We report a theoretical study on molecular structure, vibrational spectra, nonlinear optical (NLO), and natural bond orbital (NBO) analysis of sarcosine-maleic acid (C7H11NO6) in the ground state calculated by using the Hartree-Fock (HF) and density functional method (DFT/B3LYP) with 6–31++G(d,p) basis set. We repeat NBO calculations with 6–31G(d,p) basis set so as to see the diffuse function impact on NBO analysis. Stability of the molecule arising from hyper conjugative interactions and charge delocalization has been analyzed using NBO analysis. NBO analysis shows that there is a O–H⋯O and N–H⋯O hydrogen bond in the title compound, which is consistent with the conclusion obtained by the analysis of molecular structure. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. Also, these results are supported by the NLO parameters. Finally, the calculated results were applied to simulate infrared and Raman spectra of the title compound which showed good agreement with experimental ones.
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Jawaher, Rackesh, Indirajith R, Krishnan S, Bharanidharan Bharani, Robert R et Jerome Das S. « Theoretical investigations of ZnO/CdO material – A DFT approach ». International Journal of Advanced Chemistry 6, no 1 (10 mars 2018) : 79. http://dx.doi.org/10.14419/ijac.v6i1.9312.

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The theoretical investigations of ZnO/CdO material were carried out by using ab initio calculations. The bond parameters such as bond lengths, bond angles and dihedral angles were calculated at DFT/B3LYP/LANL2DZ level of theory. The NLO property of the title molecule was calculated using a first order hyperpolarizability calculation. NBO study reveals that the hyperconjucative interactions between the material. Homo-Lumo analysis the charge transfer occurs within the molecule. MEP surface predicts the reactive sites of the present molecule. In addition of Mulliken atomic charges and thermodynamic parameters were also plotted and calculated.
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KARAKAS, ASLI, HUSEYIN UNVER et AYHAN ELMALI. « THE INVESTIGATION OF ELECTRONIC PROPERTIES AND MICROSCOPIC SECOND-ORDER NONLINEAR OPTICAL BEHAVIOR OF 1-SALICYLIDENE-3-THIO-SEMICARBAZONE ». Journal of Nonlinear Optical Physics & ; Materials 16, no 01 (mars 2007) : 91–99. http://dx.doi.org/10.1142/s0218863507003573.

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To investigate the microscopic second-order nonlinear optical (NLO) behavior of the 1-salicylidene-3-thio-semicarbazone Schiff base compound, the electric dipole moments (μ), linear static polarizabilities (α) and first static hyperpolarizabilites (β) have been calculated using finite field second-order Møller-Plesset perturbation (FF MP2) theory. The ab-initio results on (hyper)polarizabilities show that the investigated molecule might have microscopic NLO properties with non-zero values. To understand the NLO behavior in the context of molecular orbital structure, we have also examined the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO) and the HOMO-LUMO gap in the same theoretical framework as the (hyper)polarizability calculations. In addition to the NLO properties, the electronic transition spectra have been computed using a semi-empirical method (ZINDO). ZINDO calculation results show that the electronic transition wavelengths have been estimated to be shorter than 400 nm.
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Sun, Mengran, Xingyu Zhang, Chunxiao Li, Wenhao Liu, Zheshuai Lin et Jiyong Yao. « Highly polarized [GeOTe3] motif-driven structural order promotion and an enhanced second harmonic generation response in the new nonlinear optical oxytelluride Ba3Ge2O4Te3 ». Journal of Materials Chemistry C 10, no 1 (2022) : 150–59. http://dx.doi.org/10.1039/d1tc05177f.

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A new NLO-active oxytelluride, Ba3Ge2O4Te3, was successfully synthesized by using Ba2ZnGe2O7 as a parent model. Both experiments and theoretical calculations show that Ba3Ge2O4Te3 is a promising NLO material with well-balanced properties.
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Yasin, Amina, Vijayakumar S. Nair, Mohd Hasbi Ab Rahim, Yoshihisa Yamaoka, Chandra S. Yelleswarapu et Rajan Jose. « Structural parameters versus third-order optical susceptibility of zinc porphyrin molecules ». Journal of Materials Chemistry C 9, no 48 (2021) : 17461–70. http://dx.doi.org/10.1039/d1tc04777a.

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Third-order NLO properties of Zn porphyrins are correlated to their structures by combining experiments and DFT calculations adopting six strategies. Molecules of lesser π-electron conjugation are also shown to have higher NLO characteristics.
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15

Zhou, Kun, Li-Kai Yan, Yun Geng, Jiu-Yu Ji, Xin-Long Wang, Zhong-Min Su et Zheng-Guo Xiao. « The interesting luminescence behavior and rare nonlinear optical properties of the {Ag55Mo6} nanocluster ». RSC Advances 11, no 61 (2021) : 38814–19. http://dx.doi.org/10.1039/d1ra06569f.

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The reversible thermochromic luminescence and rare third-order NLO properties of the {Ag55Mo6} nanocluster reported were studied experimentally, and the contributions of Ag+, CC− and MoO42− groups to NLO properties were proved by DFT calculations.
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Nefedov, Maxim, et Vladimir Saleev. « From LO to NLO in the parton Reggeization approach ». EPJ Web of Conferences 191 (2018) : 04007. http://dx.doi.org/10.1051/epjconf/201819104007.

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We present recent developments of the parton Reggeization approach (PRA), which is based on high-energy factorization of hard processes in the multi-Regge kinematics and Lipatov’s effective theory of Reggeized gluons and Reggeized quarks. The scheme of calculations in the leading order (LO) of the PRA is discussed. We present important examples of LO PRA applications for cross section calculations of multi-scale hard processes, such as pair production of BB¯-mesons, pair production of photons, and pair production of jets. Also the problem of matching of NLO calculations in PRA with NLO results in the Collinear Parton Model is discussed.
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Mostaghni, Fatemeh. « 4-(4,5-Diphenyl-1H-imidazole-2-yl)phenol : Synthesis and Estimation of Nonlinear Optical Properties using Z-Scan Technique and Quantum Mechanical Calculations ». Acta Chimica Slovenica 68, no 1 (20 mars 2021) : 170–77. http://dx.doi.org/10.17344/acsi.2020.6299.

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In this study, 4-(4,5-Diphenyl-1H-imidazole-2-yl) phenol is successfully synthesized, and its nonlinear optical properties (NLO) are investigated both experimentally and theoretically. Theoretical investigations have been done by using TDDFT and B3LYP functional with usual 6-31+G(d,p) basis set. The results of HOMO-LUMO and NBO analysis show the low energy gap, high total dipole moment, and hyperpolarizabilities (β, γ) as well as the presence of dipolar excited states with relatively significant dipole-moment changes which are linked to the nonlinearity. The z-scan technique confirmed the NLO properties of title compound. The nonlinear absorption coefficient, refractive index, and third-order susceptibility were found to be 4.044 × 10−1 cmW−1, 2.89 × 10−6 cm2W−1 and 2.2627 × 10−6 esu, respectively. The negative sign of n2 indicated the occurrence of self-defocusing nonlinearity. The results show that the title compound can been used as potential NLO material.
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Ali, Bakhat, Muhammad Khalid, Sumreen Asim, Muhammad Usman Khan, Zahid Iqbal, Ajaz Hussain, Riaz Hussain et al. « Key Electronic, Linear and Nonlinear Optical Properties of Designed Disubstituted Quinoline with Carbazole Compounds ». Molecules 26, no 9 (7 mai 2021) : 2760. http://dx.doi.org/10.3390/molecules26092760.

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Organic materials development, especially in terms of nonlinear optical (NLO) performance, has become progressively more significant owing to their rising and promising applications in potential photonic devices. Organic moieties such as carbazole and quinoline play a vital role in charge transfer applications in optoelectronics. This study reports and characterizes the donor–acceptor–donor–π–acceptor (D–A–D–π–A) configured novel designed compounds, namely, Q3D1–Q3D3, Q4D1–Q1D2, and Q5D1. We further analyze the structure–property relationship between the quinoline–carbazole compounds for which density functional theory (DFT) and time-dependent DFT (TDDFT) calculations were performed at the B3LYP/6-311G(d,p) level to obtain the optimized geometries, natural bonding orbital (NBO), NLO analysis, electronic properties, and absorption spectra of all mentioned compounds. The computed values of λmax, 364, 360, and 361 nm for Q3, Q4, and Q5 show good agreement of their experimental values: 349, 347, and 323 nm, respectively. The designed compounds (Q3D1–Q5D1) exhibited a smaller energy gap with a maximum redshift than the reference molecules (Q3–Q5), which govern their promising NLO behavior. The NBO evaluation revealed that the extended hyperconjugation stabilizes these systems and caused a promising NLO response. The dipole polarizabilities and hyperpolarizability (β) values of Q3D1–Q3D3, Q4D1-Q1D2, and Q5D1 exceed those of the reference Q3, Q4, and Q5 molecules. These data suggest that the NLO active compounds, Q3D1–Q3D3, Q4D1–Q1D2, and Q5D1, may find their place in future hi-tech optical devices.
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Venkatesh, G., M. Govindaraju, P. Vennila et C. Kamal. « Molecular structure, vibrational spectral assignments (FT-IR and FT-RAMAN), NMR, NBO, HOMO–LUMO and NLO properties of 2-nitroacetophenone based on DFT calculations ». Journal of Theoretical and Computational Chemistry 15, no 01 (février 2016) : 1650007. http://dx.doi.org/10.1142/s0219633616500073.

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The FT-IR and FT-Raman analyses of 2-nitro acetophenone (2NAP) have been carried out by density functional theory (DFT) calculations based on B3LYP level with 6-31G*/6-311[Formula: see text]G** basis set. The gauge-independent atomic orbital (GIAO) method has been used to get 1H NMR and [Formula: see text]C NMR chemical shifts. From DFT calculations, various parameters such as atomic charges, HOMO–LUMO energies and Dipole moment have been obtained. The molecular electronic potential (MEP) has also been derived for 2NAP. In order to find the electronic excitation energies, oscillator strength and nature of the respective excited states, the closed-shell singlet calculation has been utilized. MOLVIB program has been employed to calculate total energy distribution (TED) and normal coordinate analysis. Natural bond orbital (NBO) analysis has also been carried out by DFT calculations with B3LYP/6-311[Formula: see text]G** basis set.
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Xue, D. F., et S. Y. Zhang. « Structure and Non-linear Optical Properties of β -Barium Borate ». Acta Crystallographica Section B Structural Science 54, no 5 (1 octobre 1998) : 652–56. http://dx.doi.org/10.1107/s0108768198004649.

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The non-linear optical (NLO) properties of crystalline β-BaB2O4 (β-barium borate, BBO) have been investigated from the chemical bond viewpoint. The contributions of each type of chemical bond to the total NLO coefficient have been quantitatively determined. The calculations indicate that the true space group of BBO is R3 rather than R3c.
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Xing, Hongxi, Zhong-Bo Kang, Enke Wang et Xin-Nian Wang. « QCD Evolution of Nuclear Quark-Gluon Correlation Function ». International Journal of Modern Physics : Conference Series 37 (janvier 2015) : 1560061. http://dx.doi.org/10.1142/s2010194515600617.

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We summarize the results on the next-to-leading order (NLO) calculations of transverse momentum broadening in semi-inclusive deeply inelastic e + A scattering (SIDIS) and Drell-Yan dilepton production (DY) in p + A collisions. The corresponding transverse momentum weighted differential cross sections are shown to factorize at NLO. Our calculations identify the QCD evolution equation for the quark-gluon correlation function, and also confirm the universality of the associated quark-gluon correlation function in SIDIS and DY. The evolution equation can be further applied to determine the QCD factorization scale and the energy dependence of the jet transport parameter [Formula: see text].
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KHANPOUR, H., ALI N. KHORRAMIAN et S. ATASHBAR TEHRANI. « DETERMINATION OF THE STRONG COUPLING CONSTANT FROM NLO QCD ANALYSIS OF PROTON STRUCTURE FUNCTION ». International Journal of Modern Physics A 26, no 03n04 (10 février 2011) : 658–59. http://dx.doi.org/10.1142/s0217751x11052396.

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In this article we present a determination of the strong coupling constant and parton distribution functions (PDFs) based on a next-to-leading order (NLO) perturbative QCD analysis of proton structure function. More precisely, we extract [Formula: see text] and PDFs by fitting perturbative QCD predictions to the data from the measurements of the proton structure function [Formula: see text] in deep inelastic scattering, which are based on perturbative QCD calculations up to NLO. We obtain at NLO [Formula: see text] in the variable-flavor number scheme.
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Yang, Guoyu. « Strategies for designing two-dimensional nonlinear optical layers from KBBF and BBO crystals ». Molecular Systems Design & ; Engineering 5, no 5 (2020) : 985–95. http://dx.doi.org/10.1039/d0me00019a.

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A series of 2D NLO monolayers based on the layered structure of KBe2BO3F2 and the planar triangular anions of β-BaB2O4 were designed with first-principles calculations. The 2D-KBBF and 2D-BBO families are predicted to be excellent candidates for 2D NLO monolayers.
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Abdul Razak, Fazira Ilyana, Roswanira Abdul Wahab, Rosmawati Jamaludin et Aliyu Adamu. « Tuning of nonlinear optic response properties for ruthenium alkynyl complexes via computational-guided structural tailoring ». Malaysian Journal of Fundamental and Applied Sciences 16, no 4 (17 août 2020) : 422–28. http://dx.doi.org/10.11113/mjfas.v16n4.1682.

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Hartree Fock (HF) and density functional theory (DFT) methods based on a 3-21G set level were used to computationally assess the nonlinear optic (NLO) response of six ruthenium (Ru) arylalkynyl complexes. The low basis set of 3-21G was proved to provide adequate results with difference of only about 3% between calculation and experimental data. Substitution of Ru-phenyl with six simplified models of Ru-H and Ru-methyl complexes revealed that DFT-based calculations were more accurate than HF in estimating the NLO response. The calculated bond lengths and angles of Ru-methyl were in good agreement with Ru-phenyl. Given that the calculated C≡C stretching vibration and UV-vis maximum absorption for Ru-methyl was comparable to Ru-phenyl, with values corresponding to 2154.56 cm-1 and 460.93 nm, respectively. It was evident that Ru-H, Ru-methyl and Ru-phenyl complexes undergo intraligands π-π* and Laporte forbidden metal d-d transition. Henceforth, it is affirmed that calculations using simplified Ru-H complexes were as much as reliable as the full structure of Ru to assess the NLO response. Assessment of electron inductive effect on Ru-carbonyl (Ru-Co), Ru-cyclopentadienyl (Ru-Cp) and Ru- bipyridine (Ru-bpy) complexes revealed two absorption maxima that appeared in regions 320−375 nm and 382−460 nm, which represent an intraligand π-π* orbital and Laporte forbidden d-d-transition, respectively. Migration of electrons from Ru center to the bipyridine ligand suggests a greater electron acceptor effect than Ru center to the arylalkynyl group. However, Ru conjugated to an electron withdrawing group i.e. carbonyl tend to render lower NLO response while elevating HOMO - LUMO energy gap and Ru to Cα bond lengths.
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Novoa, Néstor, Thierry Roisnel, Paul Hamon, Samia Kahlal, Carolina Manzur, Hoang Minh Ngo, Isabelle Ledoux-Rak, Jean-Yves Saillard, David Carrillo et Jean-René Hamon. « Four-coordinate nickel(ii) and copper(ii) complex based ONO tridentate Schiff base ligands : synthesis, molecular structure, electrochemical, linear and nonlinear properties, and computational study ». Dalton Transactions 44, no 41 (2015) : 18019–37. http://dx.doi.org/10.1039/c5dt02822a.

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Li, Yi-Jie, Guang-Zhi Xu, Kui-Yong Liu et Yu-Jie Zhang. « The NLO Calculations of Heavy Quarkonium Production at B Factories ». Journal of Physics : Conference Series 523 (6 juin 2014) : 012064. http://dx.doi.org/10.1088/1742-6596/523/1/012064.

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Yalçın, Ergin, Sylvain Achelle, Yasmina Bayrak, Nurgül Seferoğlu, Alberto Barsella et Zeynel Seferoğlu. « Styryl-based NLO chromophores : synthesis, spectroscopic properties, and theoretical calculations ». Tetrahedron Letters 56, no 20 (mai 2015) : 2586–89. http://dx.doi.org/10.1016/j.tetlet.2015.03.133.

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CONTOGOURIS, A. P., et Z. MEREBASHVILI. « APPROXIMATE NEXT-TO-LEADING ORDER AND NEXT-TO-NEXT-TO-LEADING ORDER CORRECTIONS ». International Journal of Modern Physics A 18, no 06 (10 mars 2003) : 957–66. http://dx.doi.org/10.1142/s0217751x03013983.

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For processes involving structure functions and/or fragmentation functions, arguments that over a range of a proper kinematic variable, there is a part that dominates the next-to-leading order (NLO) corrections, are briefly reviewed. The arguments are tested against more recent NLO and in particular complete next-to-next-to-leading order (NNLO) calculations. A critical examination of when these arguments may not be useful is also presented.
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Franconetti, Antonio, Lidia Contreras-Bernal, Rafael Prado-Gotor et Francisca Cabrera-Escribano. « Synthesis of hyperpolarizable biomaterials at molecular level based on pyridinium–chitosan complexes ». RSC Advances 5, no 91 (2015) : 74274–83. http://dx.doi.org/10.1039/c5ra09397j.

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Liu, Chun-Guang, Ming-Li Gao et Zhi-Jian Wu. « Computational study on redox-switchable second-order nonlinear optical properties of ferrocene-tetrathiafulvalene hybrid ». RSC Adv. 4, no 72 (2014) : 38300–38309. http://dx.doi.org/10.1039/c4ra04548c.

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Baral, R. C., S. K. Tripathy, M. Younus, Z. Naik et P. K. Sahu. « Production of D-mesons in p + p and p + Pb collisions at LHC energies ». International Journal of Modern Physics E 25, no 11 (novembre 2016) : 1650092. http://dx.doi.org/10.1142/s0218301316500920.

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We present theoretical model comparison with published ALICE results for [Formula: see text]-mesons ([Formula: see text], [Formula: see text] and [Formula: see text]) in [Formula: see text] collisions at [Formula: see text] = 7 TeV and [Formula: see text] collisions at [Formula: see text][Formula: see text]TeV. Event generator Heavy-Ion Jet Interaction Generator (HIJING), transport calculation of AMPT and calculations from Next-to-Leading Order (NLO)(MNR) and Fixed-Order Next-to-Leading-Logarithmic (FONLL) have been used for this study. We found that HIJING and AMPT model predictions are matching with published [Formula: see text]-meson cross-sections in [Formula: see text] collisions, while both under predict the same in [Formula: see text] collisions. Attempts were made to explain the [Formula: see text] data using NLO-pQCD(MNR), FONLL and other above mentioned models.
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Ma, Zuju, Jinyu Hu, Rongjian Sa, Qiaohong Li, Yongfan Zhang et Kechen Wu. « Screening novel candidates for mid-IR nonlinear optical materials from I3–V–VI4 compounds ». Journal of Materials Chemistry C 5, no 8 (2017) : 1963–72. http://dx.doi.org/10.1039/c6tc05510a.

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Kubba, Rehab M., et Mustafa mohammed Kadhim. « Reactivity of O-Drug Bond in some Suggested Voltarine Carriers : Semiempirical and ab Initio Methods ». Baghdad Science Journal 18, no 4 (1 décembre 2021) : 1249. http://dx.doi.org/10.21123/bsj.2021.18.4.1249.

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In this work, the possibility to use new suggested carriers (D= Aspirin, Ibuprofen, Paracetamol, Tramal) is discussed for diclofenac drug (voltarine) by using quantum mechanics calculations. The calculation methods (PM3) and (DFT) have been used for determination the reaction path of (O-D) bond rupture energies. Different groups of drugs as a carrier for diclofenac prodrugs (in a vacuum) have been used; at their optimized geometries. The calculations included the geometrical structure and some of the physical properties, in addition to the toxicity, biological activity, and NLO properties of the prodrugs, investigated using HF method. The calculations were done by Gaussian 09 program. The comparison was made for total energies of reactants, activation energies, and transition states to final products. The suggested prodrugs aim to improve the diclofenac carrier's properties and obtain new alternatives for the approved carriers theoretically.
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Khan, Asmat Ullah, Rasheed Ahmad Khera, Naveed Anjum, Rao Aqil Shehzad, Saleem Iqbal, Khurshid Ayub et Javed Iqbal. « DFT study of superhalogen and superalkali doped graphitic carbon nitride and its non-linear optical properties ». RSC Advances 11, no 14 (2021) : 7779–89. http://dx.doi.org/10.1039/d0ra08608h.

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Song, Ping, Chunguang Liu, Wei Guan, Likai Yan, Xiaolei Sun, Chan Yao et Zhongmin Su. « Theoretical investigation of second-order nonlinear optical response — Hexamolybdate as a superior donor over metal carbonyl complexes in the D–π–A model ». Canadian Journal of Chemistry 89, no 1 (janvier 2011) : 61–67. http://dx.doi.org/10.1139/v10-158.

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Density functional theory (DFT) calculations were carried out to investigate the nonlinear optical (NLO) response for the donor-conjugated bridge-accepter (D–π–A) model of p-nitroaniline (PNA) – hexamolybdate derivatives and PNA–metal–carbonyl complexes. The bond length alternation (BLA) values decrease with lengthening of the π-conjugated bridge, especially for PNA–hexamolybdate derivatives, which dramatically enhances the NLO response. In addition, the introduction of Mo≡N in PNA–hexamolybdate derivatives is expected to provide a better electron transition channel, consequently generating lower BLA values and an outstanding NLO response compared with PNA–metal–carbonyl complexes. It is shown that the hexamolybdate acts as an electron donor when incorporating metal–carbonyl complexes into one molecule. All these behaviors reflect the superiority of hexamolybdate as a donor moiety in the D–π–A model for the design of potential NLO materials.
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Kariyottu Kuniyil, Muhammed Jeneesh, et Ramanathan Padmanaban. « Theoretical insights into the structural, photophysical and nonlinear optical properties of phenoxazin-3-one dyes ». New Journal of Chemistry 43, no 34 (2019) : 13616–29. http://dx.doi.org/10.1039/c9nj02690h.

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Here we investigate the structural, photophysical and nonlinear optical (NLO) properties of phenoxazin-3-one dyes, resazurin (Rz) and resorufin (Rf), by performing quantum chemical calculations using the DFT and TDDFT methods.
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Varghese, Anju Linda, Ignatious Abraham et M. George. « Structural Dependence of Non-Linear Optical Properties of Molecules Containing Naphthalene Linked to Nitrophenyl Group–A DFT Study ». Asian Journal of Chemistry 31, no 3 (2019) : 505–9. http://dx.doi.org/10.14233/ajchem.2019.21557.

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Nonlinear optical (NLO) properties of N-[3-(naphthalene-1-yloxy)butyl]-4-nitroaniline and N-[3-(naphthalene-1-yloxy)butyl]-2,4-dinitroaniline have been calculated theoretically. Theoretical calculations were performed with four different hybrid density functional theories (DFT) i.e. BPV86, B3LYP, LSDA and M-06 with 6-31++G(d,p) basis set. The results showed that these molecular systems have large first static hyperpolarizabilities. Moreover, NLO response of these molecular systems decreased considerably when nitrophenyl is replaced by dinitrophenyl group.
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Liu, Chunyu, Yanling Si, Shaoqing Shi, Guochun Yang et Xiumei Pan. « Understanding the photophysical properties of chiral dinuclear Re(i) complexes and the role of Re(i) in their complexes ». Dalton Transactions 45, no 17 (2016) : 7285–93. http://dx.doi.org/10.1039/c6dt00089d.

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We have investigated the electronic structure, UV-Vis/CD spectra and the second-order NLO properties of chiral dinuclear Re(i) complexes and elucidated structure–property relationships with the aid of DFT calculations.
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Sadykov, Renat, et Vitaly Yermolchyk. « Polarized NLO EW e+e− cross section calculations with ReneSANCe-v1.0.0 ». Computer Physics Communications 256 (novembre 2020) : 107445. http://dx.doi.org/10.1016/j.cpc.2020.107445.

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DAS, MALYAJ, RASHMI TRIVEDI, B. Q. KHATTAK, P. RAMSHANKAR, PRATIMA SEN, S. K. DOLUI et PRANAY K. SEN. « SECOND HARMONIC GENERATION IN Λ-SHAPED ORGANIC MOLECULES ». Journal of Nonlinear Optical Physics & ; Materials 17, no 03 (septembre 2008) : 329–38. http://dx.doi.org/10.1142/s0218863508004196.

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In epoxy based polymeric nonlinear optical (NLO) materials, the nonlinear optically active moiety forms crosslink between polymer chains. Some of the important moieties include 4, 4'diamino diphenyl sulfone (DADS). We have examined second harmonic generation (SHG) in DADS and have compared it with 4, 4'diamino diphenyl methane (DADM). The geometry optimization suggests that both molecules have Λ-shaped structure. The theoretical calculations as well as experimental observations of SHG in both the molecules suggest the suitability of DADS over DADM for making polymeric NLO materials.
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Junqueira, Georgia Maria A., João Paulo A. Mendonça, Alessandro Henrique Lima, Welber G. Quirino et Fernando Sato. « Enhancement of nonlinear optical properties of graphene oxide-based structures : push–pull models ». RSC Advances 6, no 97 (2016) : 94437–50. http://dx.doi.org/10.1039/c6ra18314j.

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Through DFT calculations and the finite field approach, it is possible to identify some structural and electronic aspects that could lead to enhancement of the nonlinear optical (NLO) molecular properties of graphene oxide and its derivatives.
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DU, XIAOFENG, NANA MA, SHILING SUN, GUOCHUN YANG et YONGQING QIU. « THEORETICAL INVESTIGATION ON SECOND-ORDER NONLINEAR OPTICAL PROPERTIES AND REDOX-SWITCHING OF PHENYL NITRONYL-NITROXIDE RADICAL DERIVATIVES ». Journal of Theoretical and Computational Chemistry 11, no 05 (octobre 2012) : 1075–88. http://dx.doi.org/10.1142/s021963361250071x.

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The static second-order nonlinear optical (NLO) properties on a series of phenyl nitronyl-nitroxide (NN) radical derivatives were investigated using density functional theory (DFT). It is found that the first hyperpolarizabilities of these systems are sensitive to the substituents, and system 4a containing of a two-dimensional (2D) substituent possesses the largest βtot value of 83.134 × 10-30 esu. Meanwhile, the time-dependent (TD)-PBE1PBE calculations indicate that low transition energy can enhance the NLO responses. As a result of the reversible one-electron oxidizations of these systems, the redox switching of the NLO responses of systems 1a–5a have also been studied. The βtot value of system 2b′ is about 20.75 times larger than that of 2a due to the larger degree of conjugation, which provides a possibility of NLO switching. According to the analysis of the frontier molecular orbitals (FMO), oxidization reduces the HOMO–LUMO gap and changes charge transfer (CT) direction.
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Hu, Lei, et Dongshan Wei. « Second-order nonlinear optical properties of bulk GeC polytypes, g-GeC and corresponding nanotubes : first-principles calculations ». Physical Chemistry Chemical Physics 19, no 3 (2017) : 2235–44. http://dx.doi.org/10.1039/c6cp07573h.

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Sharma, Anamika, Assem Barakat, Hessa H. Al-Rasheed, Abdullah Mohammed Al-Majid, Sammer Yousuf, M. Iqbal Choudhary, Ayman El-Faham, Beatriz G. de la Torre et Fernando Albericio. « Crystal Structure and Theoretical Investigation of Thiobarbituric Acid Derivatives as Nonlinear Optical (NLO) Materials ». Crystals 10, no 6 (30 mai 2020) : 442. http://dx.doi.org/10.3390/cryst10060442.

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Here we report on the crystal structure of three enamine/imine TBA derivatives (1–3). Since the derivatives can take the form of enamine or imine tautomers, theoretical calculations were made to confirm that the former predominates due to higher stability (thermodynamic calculations). The enamines’ form was further corroborated by high activation energy (ΔG≠; which is >60 kcal/mol in all the cases), thus requiring a large amount of energy to pass the barrier (kinetics calculations). Furthermore, 1–3 were found to show high static hyperpolarizability (βtot), thereby making them potential candidates as nonlinear materials for electro-optical devices and crystal engineering.
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Cole, Jacqueline M., et Ze F. Weng. « Discovery of High-Performance Organic Non-Linear Optical Molecules by Systematic ‘Smart Material’ Design Strategies ». Advanced Materials Research 123-125 (août 2010) : 959–62. http://dx.doi.org/10.4028/www.scientific.net/amr.123-125.959.

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This paper presents the discovery of a range of high-performance organic non-linear optical (NLO) materials, that arises from ‘smart material’ design and systematic search strategies. This systematization circumvents the previous use of iterative discovery methods, which can only ever afford incremental improvements to currently known NLO materials, and they have no capacity to reveal entirely new classes of suitable NLO materials. This new approach employs data-mining, using the world’s repository of all published organic crystal structures as a representative set of chemical space. Two independent search strategies are implemented, each predicting the best organic NLO materials. The first search method relies on the concept of ‘molecular lego’, taking particular types of molecular fragments that are known to be important constituents of an NLO active material (the ‘lego’), and searching for these through chemical space, with the assistance of graph theory algorithms and systematic enumeration and classification. The second search method uses quantum- mechanical calculations to evaluate the molecular hyperpolarizability, β, of every organic molecule in the aforementioned database. Since β affords the intrinsic measure of NLO output, all organic molecules listed in descending order of  values reflects a ranked list of their NLO potential. The NLO properties of selected materials that are highly-ranked in these two lists were then tested experimentally, using Hyper-Rayleigh Scattering (HRS). The predictions are shown to be borne out by such experiments: HRS results show β0 (static hyperpolarizability) values that are up to 10 x greater than those for the industrial reference Disperse Red 1. Due to the commercial potential of these results, four new classes of NLO materials identified by this study have recently been patented.
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Gao, Wu, Jialei Liu et Iwan V. Kityk. « The Progress in the Field Auxiliary Donors and their Application in Novel Organic Second-Order Nonlinear Optical Chromophores ». Mini-Reviews in Organic Chemistry 16, no 3 (25 janvier 2019) : 228–35. http://dx.doi.org/10.2174/1570193x15666180627150155.

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Conversion efficiency between electrical and optical signals is very important for the development of modern information technologies. Due to their advantages in half-wave voltage, bandwidth, cost and integration, as well as organic electro-optic (EO) parameters, these materials are widely studied and used in microwave photonic devices. Second order nonlinear optical (NLO) chromophores, as the core of organic EO materials have an increasing interest in this branch. Auxiliary donors present a new direction for the design and improvement of organic NLO chromophores. In this short review, the advantages, theoretical calculations and experimental results of auxiliary donors are reviewed and discussed in detail.
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Waszkowska, Karolina, Tarek Chtouki, Oksana Krupka, Vitaliy Smokal, Viviana Figà et Bouchta Sahraoui. « Effect of UV-Irradiation and ZnO Nanoparticles on Nonlinear Optical Response of Specific Photochromic Polymers ». Nanomaterials 11, no 2 (16 février 2021) : 492. http://dx.doi.org/10.3390/nano11020492.

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A series of methacrylic styrylquinoline polymers have been synthesized and characterized by spectroscopic and nonlinear optical (NLO) investigations. The NLO properties of studied polymer compounds in the form of thin films prepared by a spin coating method have been investigated by means of second and third harmonic generation via Maker fringe setup with a laser source at 1064 nm and a pulse duration of 30 ps. The results show strong second harmonic signal dependence on polarization configurations. This second harmonic generation (SHG) response was enhanced by UV-irradiation at 366 nm and doping by ZnO nanoparticles (NPs) (100 nm), while the opposite effect was achieved for a third harmonic generation experiment. Thus, values of second and third order nonlinear susceptibilities were determined by theoretical calculations based on comparative models. The remarkable NLO results presented in this paper expose potential optoelectronic and photonic applications.
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Nian, Leyan, Junben Huang, Kui Wu, Zhi Su, Zhihua Yang et Shilie Pan. « BaCu2MIVQ4(MIV= Si, Ge, and Sn ; Q = S, Se) : synthesis, crystal structures, optical performances and theoretical calculations ». RSC Advances 7, no 47 (2017) : 29378–85. http://dx.doi.org/10.1039/c7ra05022d.

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Xiong, Jianbo, Xinyue Li, Chunqing Yuan, Sergey Semin, Zhaoquan Yao, Jialiang Xu, Theo Rasing et Xian-He Bu. « Wavelength dependent nonlinear optical response of tetraphenylethene aggregation-induced emission luminogens ». Materials Chemistry Frontiers 2, no 12 (2018) : 2263–71. http://dx.doi.org/10.1039/c8qm00375k.

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Studies of the non-linear optical properties of classical AIEgens are rare, despite their important potential applications in organic composite photonic circuits. Here, we present experimental results, supported by theoretical calculations, of the non-linear optical (NLO) properties of TPE and its halogenated derivates.
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Shiozaki, Hisayoshi, et Masaru Matsuoka. « Molecular orbital calculations for tautomeric naphthoquinone with high third-order NLO susceptibility ». Journal of Molecular Structure : THEOCHEM 427, no 1-3 (mars 1998) : 253–61. http://dx.doi.org/10.1016/s0166-1280(97)00275-3.

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