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Material Type: Artigo
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Quantum chemistry beyond Born-Oppenheimer approximation on a quantum computer: A simulated phase estimation studyVeis, Libor ; Višňák, Jakub ; Nishizawa, Hiroaki ; Nakai, Hiromi ; Pittner, JiříInternational journal of quantum chemistry, 2016-09, Vol.116 (18), p.1328-1336 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
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Material Type: Artigo
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Tuning of the electronic properties of H-passivated armchair graphene nanoribbons by mild border oxidation: Theoretical study on periodic modelsGhigo, Giovanni ; Maranzana, Andrea ; Tonachini, GlaucoInternational journal of quantum chemistry, 2016-09, Vol.116 (17), p.1281-1284 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
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Material Type: Artigo
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Quantum chemical study of IrFn (n = 1-7) clusters: An investigation of superhalogen propertiesSiddiqui, Shamoon Ahmad ; Rasheed, TabishInternational journal of quantum chemistry, 2013-04, Vol.113 (7), p.959-965 [Periódico revisado por pares]Hoboken: Wiley Subscription Services, Inc., A Wiley CompanyTexto completo disponível |
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Material Type: Artigo
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Design of donor–acceptor–donor (D–A–D) type small molecule donor materials with efficient photovoltaic parametersIrfan, Muhammad ; Iqbal, Javed ; Sadaf, Sana ; Eliasson, Bertil ; Rana, Usman Ali ; Ud‐din Khan, Salah ; Ayub, KhurshidInternational journal of quantum chemistry, 2017-05, Vol.117 (10), p.n/a [Periódico revisado por pares]Hoboken: Wiley Subscription Services, IncTexto completo disponível |
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Material Type: Artigo
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Estimating local bonding/antibonding character of canonical molecular orbitals from their energy derivatives. The case of coordinating lone pair orbitalsChaquin, Patrick ; Canac, Yves ; Lepetit, Christine ; Zargarian, Davit ; Chauvin, RemiInternational journal of quantum chemistry, 2016-09, Vol.116 (17), p.1285-1295 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
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Material Type: Artigo
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Chemical reaction analyses based on orbitals and orbital energiesTsuneda, TakaoInternational journal of quantum chemistry, 2015-03, Vol.115 (5), p.270-282 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
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Material Type: Artigo
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Theoretical investigation on the spectroscopic properties of furylfulgide with different substituents and design of novel bis‐furylfulgimide photochromesLiu, Xian‐He ; Zhao, Zeng‐Xia ; Zhang, Wei ; Yin, Ting‐Ting ; Zhang, Hong‐XingInternational journal of quantum chemistry, 2017-02, Vol.117 (4), p.n/a [Periódico revisado por pares]Hoboken: Wiley Subscription Services, IncTexto completo disponível |
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Material Type: Artigo
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Trap mechanism based on frontier molecular orbitals of additives in polyethylene insulators: A theoretical study and molecular design strategyYang, Zhao-Di ; Zhang, Hui ; Zhao, Hong ; Han, BaozhongInternational journal of quantum chemistry, 2015-10, Vol.115 (20), p.1483-1489 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
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Material Type: Artigo
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The self‐consistent charge density functional tight‐binding theory study of carbon adatoms using tuned Hubbard U parametersWang, Jia ; Dai, Xing ; Jiang, Wanrun ; Yu, Tianrong ; Wang, ZhigangInternational journal of quantum chemistry, 2017-02, Vol.117 (4), p.n/a [Periódico revisado por pares]Hoboken: Wiley Subscription Services, IncTexto completo disponível |
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Material Type: Artigo
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Reaction mechanisms of methanol oxidation by FeIVO biomimetic complexZhao, Junfeng ; Sun, Xiaoli ; Huang, Xuri ; Li, JilaiInternational journal of quantum chemistry, 2016-05, Vol.116 (9), p.692-701 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |