المؤلفون: Deveaux, Noah, Ramos, Tárcius N., Beaujean, Pierre, Castet, Frédéric, Champagne, Benoît

المصدر: Deveaux , N , Ramos , T N , Beaujean , P , Castet , F & Champagne , B 2024 , ' Quantum Chemical Study of a Dihydroazulene-Spiropyran Multi-State Multi-Functional Molecular Switch ' , ChemPhotoChem , vol. 8 , no. 9 , e202400063 . https://doi.org/10.1002/cptc.202400063

مصطلحات موضوعية: (time-dependent) density functional theory, Molecular switches, second-order nonlinear optical properties, summation-over states analysis of the first hyperpolarizability

الاتاحة: https://researchportal.unamur.be/en/publications/380175c6-2795-4e4e-918b-4bb301bb053f
https://doi.org/10.1002/cptc.202400063
http://www.scopus.com/inward/record.url?scp=85200713910&partnerID=8YFLogxK

المؤلفون: Löffelsender, Sarah, Beaujean, Pierre, de Wergifosse, Marc

المصدر: Löffelsender , S , Beaujean , P & de Wergifosse , M 2024 , ' Simplified quantum chemistry methods to evaluate non-linear optical properties of large systems ' , Wiley Interdisciplinary Reviews: Computational Molecular Science , vol. 14 , no. 1 , e1695 . https://doi.org/10.1002/wcms.1695

مصطلحات موضوعية: excited state absorption, first hyperpolarizability, large systems, non-linear optical properties, simplified quantum chemistry, sTD-DFT, two-photon absorption

وصف الملف: application/pdf

الاتاحة: https://researchportal.unamur.be/en/publications/66e8a242-f10f-4f65-8be9-c4cbe1758bd1
https://doi.org/10.1002/wcms.1695
https://pure.unamur.be/ws/files/100734749/WIREs_2023.pdf
http://www.scopus.com/inward/record.url?scp=85176133371&partnerID=8YFLogxK

المؤلفون: Shivani (9440849), Akriti Mishra (13993724), Paramjit Kaur (13993727), Kamaljit Singh (1854334)

مصطلحات موضوعية: Biochemistry, Physiology, Pharmacology, Biotechnology, Plant Biology, Virology, Chemical Sciences not elsewhere classified, optical band gap, maximum nonlinear optical, intramolecular charge transfer, important attribute influencing, − π –, intrinsic first hyperpolarizability, horizontal limit !), first hyperpolarizability, spatial distance, red shift, rayleigh scattering, precursor aldehyde, necessarily improve, measured using, fundamental limit, dipole moment, different lengths, combined influence, acceptor units

Relation: https://figshare.com/articles/journal_contribution/Perpetual_Extension_of_Conjugation_of_Fluorene-Based_Donor_Acceptor_Dyads_Yield_Diminished_Nonlinear_Optical_Response/21817553

الاتاحة: https://doi.org/10.1021/acs.jpcc.2c07825.s001

المؤلفون: Naveen Kosar, Sunaina Wajid, Khurshid Ayub, Mazhar Amjad Gilani, Nur Hazimah Binti Zainal Arfan, Malai Haniti Sheikh Abdul Hamid, Muhammad Imran, Nadeem S. Sheikh, Tariq Mahmood

المصدر: Heliyon, Vol 9, Iss 8, Pp e18264- (2023)

مصطلحات موضوعية: Electride, Nonlinear optics, DFT, First hyperpolarizability, Three-level model, Science (General), Q1-390, Social sciences (General), H1-99

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2405844023054725; https://doaj.org/toc/2405-8440

URL الوصول: https://doaj.org/article/c3db3ae194704674946496dc5ca43d0e

المؤلفون: Dr. Tárcius N. Ramos, Prof. Dr. Benoît Champagne

المصدر: ChemistryOpen, Vol 12, Iss 1, Pp n/a-n/a (2023)

مصطلحات موضوعية: air–water interface, embedding effects, first hyperpolarizability, second harmonic generation, sequential MD-then-QM approach, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2191-1363

URL الوصول: https://doaj.org/article/5924c21254114a818ba0e76bd66767b8

المؤلفون: Kévin Bredillet, Zacharie Behel, Rachael Taitt, Mathias Urbain, Jaona Harifidy Randrianalisoa, Sandrine Beauquis, Yannick Mugnier, Pierre-François Brevet, Ronan Le Dantec, Yann Chevolot, Virginie Monnier

مصطلحات موضوعية: Biophysics, Medicine, Cell Biology, Evolutionary Biology, Ecology, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, thus significantly alter, noncentrosymmetric crystalline core, extinction cross section, dipole approximation method, cavity optical fields, first modeled using, longest excitation wavelength, dominant surface contribution, dependent sh emission, bare ln cores, hybrid nanostructures demonstrates, individual au nps, raspberry shell grown, like au shell, hybrid nanostructures, au nps, like gold, first hyperpolarizability, raspberry nanostructures, ln nps, synthesized herein, signal generated, second harmonic

Relation: https://figshare.com/articles/journal_contribution/Black_Gold_Plasmon_Response_of_a_Raspberry_Shell_Grown_on_Lithium_Niobate_Nonlinear_Nanoparticles/24487244

الاتاحة: https://doi.org/10.1021/acs.jpcc.3c04987.s001
https://figshare.com/articles/journal_contribution/Black_Gold_Plasmon_Response_of_a_Raspberry_Shell_Grown_on_Lithium_Niobate_Nonlinear_Nanoparticles/24487244

المؤلفون: Sánchez-Pavón, Esmeralda, Recio, Javier, Ramirez, Marco Antonio, Batanero, Belen, Clays, Koen, Mendicuti, Francisco, Marcelo, Gema, Carmona, Thais, Castaño, Obis, Angelova, Silvia, Andres, Jose L., Vaquero, Juan J., Cuadro, Ana M.

مصطلحات موضوعية: Quinolizinium cation, D-A+(D) unbridged chromophores, Nonlinear optical application, First hyperpolarizability

Relation: Sánchez-Pavón, E., Recio, J., Ramirez, M. A., Batanero, B., Clays, K., Mendicuti, F., Marcelo, G., Carmona, T., Castaño, O., Angelova, S., Andres, J. L., Vaquero, J. J., & Cuadro, A. M. (2022). Highly efficient unbridged D-A+(D) chromophores based on the quinolizinium cation for nonlinear optical (NLO) applications. Dyes and Pigments, 205, 110323. 10.1016/j.dyepig.2022.110323; https://hdl.handle.net/10115/29366

الاتاحة: https://hdl.handle.net/10115/29366
https://doi.org/10.1016/j.dyepig.2022.110323

المؤلفون: Mohamed L. AbouYoussef (14305053), Maged El-Kemary (11372793), Roberto Dovesi (1717675), Khaled E. El-Kelany (9426560)

مصطلحات موضوعية: Biophysics, Medicine, Cell Biology, Physiology, Pharmacology, Evolutionary Biology, Ecology, Computational Biology, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, phosphorus nanotube gives, group includes p, corresponding tabular nanotubes, corresponding 2d bismuthene, computed quantum mechanically, distorted buckled b, eight considered nanocages, buckyball fullerene analogues, inducing first hyperpolarizability, pnictogen fullerene analogues, exohedral decorated x, 60 , nonlinear optical properties, nonlinear optical, second hyperpolarizability, pnictogen elements, first time, either distorted, finally nanocages, standard fullerene

Relation: https://figshare.com/articles/journal_contribution/Geometrical_Stability_and_Nonlinear_Optical_Properties_of_Crystallogen_and_Pnictogen_Fullerene_Analogues/21783819

الاتاحة: https://doi.org/10.1021/acs.jpca.2c04677.s001

المؤلفون: Pierre Beaujean (2591878), Benoît Champagne (1269630)

مصطلحات موضوعية: Biophysics, Medicine, Cell Biology, Genetics, Neuroscience, Developmental Biology, Mental Health, Chemical Sciences not elsewhere classified, state valence bond, ruthenium complexes owing, dr ≈ 6, dr ≈ 5, dr ≈ 1, triggered switching effects, order nonlinear optical, octupolar complex cation, ammine centers π, hrs first hyperpolarizability, different molecular symmetries, ru oxidation states, nlo switching behavior, iii , dimensional analogues built, weaker dipolar character, clear octupolar character, hrs , strong dipolar character, dr values, dr ), strong decrease

Relation: https://figshare.com/articles/journal_contribution/Unraveling_the_Symmetry_Effects_on_the_Second-Order_Nonlinear_Optical_Responses_of_Molecular_Switches_The_Case_of_Ruthenium_Complexes/18320056

الاتاحة: https://doi.org/10.1021/acs.inorgchem.1c03077.s001

المؤلفون: Bonvicini, Andrea, Champagne, Benoît

المصدر: Bonvicini , A & Champagne , B 2024 , ' Three-dimensional representation of the pure electric-dipole and the mixed first hyperpolarizabilities : The modified unit sphere representation ' , Journal of Computational Chemistry , vol. 45 , no. 30 , pp. 2547-2557 . https://doi.org/10.1002/jcc.27446

مصطلحات موضوعية: electric-dipole, electric-quadrupole, electromagnetic wave, first hyperpolarizability, HRS, HRS-OA, irreducible Cartesian tensors, magnetic-dipole, structure-property relationships, three-dimensional representations

الاتاحة: https://researchportal.unamur.be/en/publications/3f168787-89c5-4304-a4b8-8b30f0b99015
https://doi.org/10.1002/jcc.27446
http://www.scopus.com/inward/record.url?scp=85198380212&partnerID=8YFLogxK

المؤلفون: Aires de Sousa, J., Raposo, M. Manuela M.

المساهمون: Universidade do Minho

مصطلحات موضوعية: Density Functional Theory (DFT), First Hyperpolarizability (beta), Second Harmonic Generation (SHG), Nonlinear optics (NLO), Thiophene, Pyridazine, Diazines, push-pull pi-conjugated systems, Furan, Ciências Naturais::Ciências Químicas

وصف الملف: application/pdf

الاتاحة: https://hdl.handle.net/1822/57140

المؤلفون: Rtibi, Emna, Champagne, Benoit

المصدر: Rtibi , E & Champagne , B 2021 , ' Density functional theory study of substitution effects on the second-order nonlinear optical properties of lindquist-type organo-imido polyoxometalates ' , Symmetry , vol. 13 , no. 9 , 1636 . https://doi.org/10.3390/sym13091636

مصطلحات موضوعية: (time-dependent) DFT, Donor/acceptor substituents, First hyperpolarizability, Polyoxometalates

وصف الملف: application/pdf

الاتاحة: https://researchportal.unamur.be/en/publications/0d81c29c-a125-40f7-bfbc-ad33576305d3
https://doi.org/10.3390/sym13091636
https://pure.unamur.be/ws/files/65619151/Symmetry_13_01636_2021_.pdf
http://www.scopus.com/inward/record.url?scp=85114694776&partnerID=8YFLogxK

المؤلفون: Castet, Frédéric, Gillet, Adrien, Bureš, Filip, Plaquet, Aurélie, Rodriguez, Vincent, Champagne, Benoît

المصدر: Castet , F , Gillet , A , Bureš , F , Plaquet , A , Rodriguez , V & Champagne , B 2021 , ' Second-order nonlinear optical properties of Λ-shaped pyrazine derivatives ' , Dyes and pigments , vol. 184 , 108850 . https://doi.org/10.1016/j.dyepig.2020.108850

مصطلحات موضوعية: Density functional theory, First hyperpolarizability, Hyper-Rayleigh scattering, Kleinman symmetry, Nonlinear optics, Pyrazines

وصف الملف: application/pdf

الاتاحة: https://researchportal.unamur.be/en/publications/9f9c8e36-691a-4f80-92eb-8412b8452605
https://doi.org/10.1016/j.dyepig.2020.108850
https://pure.unamur.be/ws/files/60842962/Dyes_and_Pigments_184_108850_2021_.pdf
http://www.scopus.com/inward/record.url?scp=85091582906&partnerID=8YFLogxK

المؤلفون: Charlotte Bouquiaux (8554902), Frédéric Castet (1279086), Benoît Champagne (1269630)

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Genetics, Neuroscience, Physiology, Computational Biology, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, β tensor parallel, larger β values, first hyperpolarizability β, containing different amounts, analyses converge toward, molecular property presents, saturated lipid systems, investigate bilayers built, animals cell membranes, dppc ), cholesterol mole fraction, anepps dye embedded, mole fraction, systems become, molecular dynamics, lipid bilayers, embedded dye, dopc ), 66 ), unsaturation disorders

Time: 1

Relation: https://figshare.com/articles/journal_contribution/Unravelling_the_Effects_of_Cholesterol_on_the_Second-Order_Nonlinear_Optical_Responses_of_Di-8-ANEPPS_Dye_Embedded_in_Phosphatidylcholine_Lipid_Bilayers/16578489

الاتاحة: https://doi.org/10.1021/acs.jpcb.1c05630.s001

المؤلفون: Santos, Daniela Corrêa, Junior, Marcos Antonio de Abreu Lopes, Paschoal, Diego Fernando da Silva, de Souza, Andréa Luzia Ferreira

المصدر: Brazilian Journal of Development; v. 7, n. 6 (2021); 62657-62669 ; 2525-8761

مصطلحات موضوعية: Schiff Base, Biphenyl, Nonlinear Optical Properties, First Hyperpolarizability, Suzuki-Miyaura, Microwave

وصف الملف: application/pdf

Relation: https://www.brazilianjournals.com/index.php/BRJD/article/view/31856/pdf; https://www.brazilianjournals.com/index.php/BRJD/article/view/31856

الاتاحة: https://www.brazilianjournals.com/index.php/BRJD/article/view/31856
https://doi.org/10.34117/bjdv7n6-577

المؤلفون: Fatemeh Gharibzadeh, Samira Gohari, Kamellia Nejati, Bahlol Hashemzadeh, Soheila Mohammadiyan

المصدر: Chemical Review and Letters, Vol 1, Iss 1, Pp 16-22 (2018)

مصطلحات موضوعية: b24, doping, first hyperpolarizability, nci, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: http://www.chemrevlett.com/article_85213_45223cca1cfe61e58fabd0101aa3375b.pdf; https://doaj.org/toc/2676-7279; https://doaj.org/toc/2645-4947

URL الوصول: https://doaj.org/article/cf24c751fd8e48d29789eef248e7d07f

المؤلفون: Oluwatoba Emmanuel Oyeneyin, Isaiah Ajibade Adejoro, Babatunde Temitope Ogunyemi, Oluwaseun Timothy Esan

المصدر: Journal of Taibah University for Science, Vol 12, Iss 4, Pp 483-493 (2018)

مصطلحات موضوعية: π-conjugated organic molecules, density functional theory, frontier molecular orbitals, second-order susceptibility, molecular first hyperpolarizability, Science (General), Q1-390

وصف الملف: electronic resource

Relation: https://doaj.org/toc/1658-3655

URL الوصول: https://doaj.org/article/549eb6c23209404bb1e738a5e2d2e657

المؤلفون: Champagne, Benoît, Beaujean, Pierre, De Wergifosse, Marc, Hidalgo Cardenuto, Marcelo, Liégeois, Vincent, Castet, Frédéric

المساهمون: Wojcik, Marek, Nakatsuji, Hiroshi, Kirtman, Bernard, Ozaki, Yokohiro

المصدر: Champagne , B , Beaujean , P , De Wergifosse , M , Hidalgo Cardenuto , M , Liégeois , V & Castet , F 2018 , Quantum Chemical Methods for Predicting and Interpreting Second-Order Nonlinear Optical Properties : from Small to Extended π-Conjugated Molecules . in M Wojcik , H Nakatsuji , B Kirtman & Y Ozaki (eds) , Frontiers in Quantum Chemistry . Frontiers in Quantum Chemistry , Springer , Singapore , pp. 117-138 . https://doi.org/10.1007/978-981-10-5651-2_6

مصطلحات موضوعية: first hyperpolarizability, wave function versus density functional theory methods, solvation models, frequency dispersion, basis sets

وصف الملف: application/pdf

الاتاحة: https://researchportal.unamur.be/en/publications/44a435c8-64e7-48cd-83de-1b403e522f9a
https://doi.org/10.1007/978-981-10-5651-2_6
https://pure.unamur.be/ws/files/75673019/2018_ChampagneBeaujeanDeWergifosseCardenutoLiegeois_article.pdf
https://link.springer.com/chapter/10.1007%2F978-981-10-5651-2_6

المؤلفون: Oluwatoba Emmanuel OYENEYIN

المصدر: Chemistry Research Journal, 4(2), 65-71, (2019-04-30)

مصطلحات موضوعية: π-conjugated organic molecules, Density functional theory, Frontier molecular orbitals, second order susceptibility, molecular first hyperpolarizability

Relation: https://doi.org/10.5281/zenodo.13369351; https://doi.org/10.5281/zenodo.13369352; oai:zenodo.org:13369352

الاتاحة: https://doi.org/10.5281/zenodo.13369352

المؤلفون: Ramos, Tárcius N., Le Bras, Laura, Dory, Yves L., Champagne, Benoît

المصدر: Ramos , T N , Le Bras , L , Dory , Y L & Champagne , B 2023 , ' Second harmonic generation signatures of supramolecular assemblies based on amide moieties ' , ChemPhysChem , vol. 24 , no. 13 , e202300150 , pp. e202300150 . https://doi.org/10.1002/cphc.202300150

مصطلحات موضوعية: aggregation, first hyperpolarizability, molecular modeling, nonlinear optics, second harmonic generation

الاتاحة: https://researchportal.unamur.be/en/publications/62f62737-f805-42be-b072-2eccfa9ca9fc
https://doi.org/10.1002/cphc.202300150
http://www.scopus.com/inward/record.url?scp=85159381745&partnerID=8YFLogxK