Superior Title: Bocchese , F , Cornil , D , Haye , E , Cornil , J & Lucas , S 2022 , ' Three-zone model for Ti, Al co-doped ZnO films deposited by magnetron sputtering ' , Surfaces and Interfaces , vol. 28 , 101595 . https://doi.org/10.1016/j.surfin.2021.101595
Subject Terms: Density functional theory, Doped ZnO, Magnetron sputtering, Morphological properties, Optical properties, Structural properties, Thin films
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Authors: Ahmed, Shahbaz, Zulfiqar, Waqas, Javed, Farrukh, Arshad, Hurriya, Abbas, Ghulam, Laref, Amel, Alay-e-Abbas, Syed Muhammad
Superior Title: Ahmed , S , Zulfiqar , W , Javed , F , Arshad , H , Abbas , G , Laref , A & Alay-e-Abbas , S M 2022 , ' Accurate first-principles evaluation of structural, electronic, optical and photocatalytic properties of BaHfO3 and SrHfO3 perovskites ' , Journal of alloys and Compounds , vol. 892 , no. 5 , 162071 . https://doi.org/10.1016/j.jallcom.2021.162071
Subject Terms: Density functional theory, Electronic properties, Optical properties, Perovskite oxides, Photocatalysis
Authors: Zhou, Na, Dong, Wen Da, Zhang, Yun Jing, Wang, Di, Wu, Liang, Wang, Lang, Hu, Zhi Yi, Liu, Jing, Mohamed, Hemdan S.H., Li, Yu, Chen, Li Hua, Su, Bao Lian
Superior Title: Zhou , N , Dong , W D , Zhang , Y J , Wang , D , Wu , L , Wang , L , Hu , Z Y , Liu , J , Mohamed , H S H , Li , Y , Chen , L H & Su , B L 2021 , ' 二硫化锡纳米颗粒嵌入二维多孔碳纳米片中间层 用于快充锂硫电池 ' , Science China Materials , vol. 64 , no. 11 , pp. 2697-2709 . https://doi.org/10.1007/s40843-021-1669-9
Subject Terms: density functional theory, galvanostatic intermittent titration technique, lithium-sulfur batteries, porous carbon nanosheets, tin disulfide nanoparticles
Authors: Mairesse, François, Champagne, Benoît
Superior Title: Mairesse , F & Champagne , B 2023 , ' Simple scaling of the empirical London dispersion corrections in DFT geometry optimizations of prototypical nonlinear optical crystals ' , Int. J. Quantum Chem. , vol. 124 , no. 1 , e27275 . https://doi.org/10.1002/qua.27275
Subject Terms: crystal geometry optimizations, density functional theory, empirical London dispersion corrections, organic crystals and metal–organic frameworks
Authors: Champagne, Benoît, Beaujean, Pierre, De Wergifosse, Marc, Hidalgo Cardenuto, Marcelo, Liégeois, Vincent, Castet, Frédéric
Superior Title: 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 ' , Frontiers in Quantum Chemistry , pp. 117-138 .
Subject Terms: /dk/atira/pure/keywords/institutes/nism, NISM, first hyperpolarizability, wave function versus density functional theory methods, solvation models, frequency dispersion, basis sets
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https://pure.unamur.be/ws/files/40566421/2018_ChampagneBeaujeanDeWergifosseCardenutoLiegeois_article.pdf
Authors: Meng, Lishun, Yao, Yuan, Liu, Jing, Wang, Zhao, Qian, Dong, Zheng, Liuchun, Su, Bao Lian, Wang, Hong En
Superior Title: Meng , L , Yao , Y , Liu , J , Wang , Z , Qian , D , Zheng , L , Su , B L & Wang , H E 2020 , ' MoSe 2 nanosheets as a functional host for lithium-sulfur batteries ' , Journal of Energy Chemistry , vol. 47 , pp. 241-247 . https://doi.org/10.1016/j.jechem.2020.02.003
Subject Terms: Cathode host, Density functional theory, Electrochemistry, Lithium-sulfur batteries, MoSe, Shuttle effect
Authors: Yan, Min, Chen, Hao, Yu, Yong, Zhao, Heng, Li, Chao Fan, Hu, Zhi Yi, Wu, Pan, Chen, Lihua, Wang, Hongen, Peng, Dongliang, Gao, Huanxin, Hasan, Tawfique, Li, Yu, Su, Bao Lian
Superior Title: Yan , M , Chen , H , Yu , Y , Zhao , H , Li , C F , Hu , Z Y , Wu , P , Chen , L , Wang , H , Peng , D , Gao , H , Hasan , T , Li , Y & Su , B L 2018 , ' 3D Ferroconcrete-Like Aminated Carbon Nanotubes Network Anchoring Sulfur for Advanced Lithium–Sulfur Battery ' , Advanced Energy Materials , vol. 8 , no. 25 , 1801066 . https://doi.org/10.1002/aenm.201801066
Subject Terms: carbon nanotubes, density functional theory, ethylenediamine modification, Li–S battery, polyaniline
Authors: Beaujean, Pierre, Kertesz, Miklos
Superior Title: Beaujean , P & Kertesz , M 2015 , ' Helical molecular redox actuators with pancake bonds? ' , Theoretical Chemistry Accounts , vol. 134 , no. 12 , 147 , pp. 1-10 . https://doi.org/10.1007/s00214-015-1750-3
Subject Terms: Charge transfer, Density functional theory computations, Helical structure, Molecular actuators, π–π Overlap, /dk/atira/pure/subjectarea/asjc/1600/1606, Physical and Theoretical Chemistry
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https://doi.org/10.1007/s00214-015-1750-3
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Authors: Tilborg, Anaelle, Carletta, Andrea, Wouters, Johan
Superior Title: Tilborg , A , Carletta , A & Wouters , J 2015 , ' Structural and energy insights on solid-state complexes with trimethoprim: A combined theoretical and experimental investigation ' , Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials , vol. 71 , pp. 406-415 . https://doi.org/10.1107/S2052520615008422
Subject Terms: ab initio conformational study, density functional theory, organic salt, powder X-ray diffraction, single-crystal X-ray diffraction, trimethoprim, /dk/atira/pure/subjectarea/asjc/2500/2504, Electronic, Optical and Magnetic Materials, /dk/atira/pure/subjectarea/asjc/2500/2505, Materials Chemistry, /dk/atira/pure/subjectarea/asjc/2500/2506, Metals and Alloys, /dk/atira/pure/subjectarea/asjc/3100/3107, Atomic and Molecular Physics, and Optics
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https://doi.org/10.1107/S2052520615008422
https://researchportal.unamur.be/en/publications/structural-and-energy-insights-on-solidstate-complexes-with-trimethoprim-a-combined-theoretical-and-experimental-investigation(dd3f8ec3-4a98-435a-b6fe-4fa006990b57).html
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Authors: Tison, Yann, Lagoute, Jérôme, Repain, Vincent, Chacon, Cyril, Girard, Yann, Joucken, Frédéric, Sporken, Robert, Gargiulo, Fernando, Yazyev, Oleg V., Rousset, Sylvie
Superior Title: Tison , Y , Lagoute , J , Repain , V , Chacon , C , Girard , Y , Joucken , F , Sporken , R , Gargiulo , F , Yazyev , O V & Rousset , S 2014 , ' Grain boundaries in graphene on SiC(0001¯) substrate ' , Nano Letters , vol. 14 , no. 11 , pp. 6382-6386 . https://doi.org/10.1021/nl502854w
Subject Terms: density functional theory, grain boundaries, Graphene, scanning tunneling microscopy, scanning tunneling spectroscopy
Authors: Nakano, Masayoshi, Kishi, Ryohei, Fukui, Hitoshi, Minami, Takuya, Yoneda, Kyohei, Minamide, Shu, Inoue, Yudai, Yamada, Taishi, Ito, Soichi, Muhammad, Shabbir, Shigeta, Yasuteru, Kubo, Takashi, Champagne, Benoît
Superior Title: Nakano , M , Kishi , R , Fukui , H , Minami , T , Yoneda , K , Minamide , S , Inoue , Y , Yamada , T , Ito , S , Muhammad , S , Shigeta , Y , Kubo , T & Champagne , B 2013 , ' Diradicalology in Third-Order Nonlinear Optical Systems: Second Hyperpolarizabilities of Acetylene-Linked Phenalenyl-Based Superpolyenes ' , International Journal of Quantum Chemistry , vol. 113 , no. 4 , pp. 585-591 . https://doi.org/10.1002/qua.24035
Subject Terms: density functional theory, diradical character, open shell, phenalenyl, second hyperpolarizability, /dk/atira/pure/subjectarea/asjc/3100/3104, Condensed Matter Physics, /dk/atira/pure/subjectarea/asjc/3100/3107, Atomic and Molecular Physics, and Optics, /dk/atira/pure/subjectarea/asjc/1600/1606, Physical and Theoretical Chemistry
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https://doi.org/10.1002/qua.24035
https://researchportal.unamur.be/en/publications/diradicalology-in-thirdorder-nonlinear-optical-systems-second-hyperpolarizabilities-of-acetylenelinked-phenalenylbased-superpolyenes(8cd68a71-04d8-46c2-8621-383b0f85134d).html
http://www.scopus.com/inward/record.url?scp=84872982214&partnerID=8YFLogxK
Authors: Champagne, Benoît, Cavillot, Valérie, André, Jean Marie, François, Philippe, Momtaz, Ardéchir
Superior Title: Champagne , B , Cavillot , V , André , J M , François , P & Momtaz , A 2006 , ' Density functional theory investigation of the alkylating strength of organoaluminum co-catalysts for ziegler-natta polymerization ' , International Journal of Quantum Chemistry , vol. 106 , no. 3 , pp. 588-598 . https://doi.org/10.1002/qua.20796
Subject Terms: Alkylaluminum, Alkylating strength, Complexation by Lewis bases, Density functional theory, Dimerization, /dk/atira/pure/subjectarea/asjc/1600/1606, Physical and Theoretical Chemistry
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https://doi.org/10.1002/qua.20796
https://researchportal.unamur.be/en/publications/density-functional-theory-investigation-of-the-alkylating-strength-of-organoaluminum-cocatalysts-for-zieglernatta-polymerization(2467882d-8376-4234-8a02-455ccf343647).html
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Authors: Cavillot, Valérie, Champagne, Benoît
Superior Title: Cavillot , V & Champagne , B 2005 , ' Simulation of UV/visible absorption spectra of (α-diimine)nickel(II) catalysts by time-dependent density functional theory ' , International Journal of Quantum Chemistry , vol. 101 , no. 6 , pp. 840-848 . https://doi.org/10.1002/qua.20344
Subject Terms: Density functional theory, Nickel catalysts, Olefin polymerization, Simulation, UV and visible spectra, /dk/atira/pure/subjectarea/asjc/1600/1606, Physical and Theoretical Chemistry
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https://doi.org/10.1002/qua.20344
https://researchportal.unamur.be/en/publications/simulation-of-uvvisible-absorption-spectra-of-diiminenickelii-catalysts-by-timedependent-density-functional-theory(b1740a03-ecf0-4d9f-a100-16f287c7fdf9).html
http://www.scopus.com/inward/record.url?scp=13844271365&partnerID=8YFLogxK
Authors: Nakano, Masayoshi, Minami, Takuya, Fukui, Hitoshi, Yoneda, Kyohei, Shigeta, Yasuteru, Kishi, Ryohei, Champagne, Benoît, Botek, Edith
Contributors: Simos, Theodore E., Maroulis, George
Superior Title: Nakano , M , Minami , T , Fukui , H , Yoneda , K , Shigeta , Y , Kishi , R , Champagne , B & Botek , E 2015 , Approximate spin projected spin-unrestricted density functional theory method : Application to diradical character dependences of second hyperpolarizabilities . in T E Simos , T E Simos , G Maroulis , T E Simos & T E Simos (eds) , Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010 . , 4906627 , AIP Conference Proceedings , vol. 1642 , American ....
Subject Terms: density functional theory, diradical, open-shell, second hyperpolarizability, spin projection, spin unrestricted, /dk/atira/pure/subjectarea/asjc/3100, Physics and Astronomy(all)
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https://doi.org/10.1063/1.4906627
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