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1 |
Material Type: Outros
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Proceedings of the 16th Brazilian symposium of theoretical chemistryHélio Duarte Sylvio CanutoInternational Journal of Quantum Chemistry New York v.112, n.19, p. 3131, jun.2012New York Wiley 2012Acesso online |
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Material Type: Artigo
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Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciencesBochevarov, Art D. ; Harder, Edward ; Hughes, Thomas F. ; Greenwood, Jeremy R. ; Braden, Dale A. ; Philipp, Dean M. ; Rinaldo, David ; Halls, Mathew D. ; Zhang, Jing ; Friesner, Richard A.International journal of quantum chemistry, 2013-09, Vol.113 (18), p.2110-2142 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
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Material Type: Artigo
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eQE: An open‐source density functional embedding theory code for the condensed phaseGenova, Alessandro ; Ceresoli, Davide ; Krishtal, Alisa ; Andreussi, Oliviero ; DiStasio, Robert A. ; Pavanello, MicheleInternational journal of quantum chemistry, 2017-08, Vol.117 (16), 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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Towards quantum state preparation with materials science: An analytical reviewSood, Vaishali ; Chauhan, Rishi PalInternational journal of quantum chemistry, 2023-09, Vol.123 (18), p.n/a [Periódico revisado por pares]Hoboken, USA: John Wiley & Sons, IncTexto completo disponível |
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Material Type: Artigo
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Analyzing the contribution of material science in quantum cryptography: A scientometric studySharma, Priya ; Gupta, Vrinda ; Sood, Sandeep K.International journal of quantum chemistry, 2024-01, Vol.124 (1), p.n/a [Periódico revisado por pares]Hoboken, USA: John Wiley & Sons, IncTexto completo disponível |
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Material Type: Artigo
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Isomeric effects on the self-assembly of a plausible prebiotic nucleoside analogue: A theoretical studyVallejo, Emmanuel ; Fuentes-Cabrera, Miguel ; Sumpter, Bobby G. ; Rangel Cortes, EduardoInternational journal of quantum chemistry, 2016-10, Vol.117 (3) [Periódico revisado por pares]United States: WileyTexto completo disponível |
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Material Type: Artigo
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Quantum chemistry benchmarking of binding and selectivity for lanthanide extractantsVo, Minh Nguyen ; Bryantsev, Vyacheslav S. ; Johnson, J. Karl ; Keith, John A.International journal of quantum chemistry, 2018-04, Vol.118 (7), 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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A theoretical and experimental study on manipulating the structure and properties of carbon nanotubes using substitutional dopantsSumpter, Bobby G. ; Huang, Jingsong ; Meunier, Vincent ; Romo-Herrera, Jose M. ; Cruz-Silva, Eduardo ; Terrones, Humberto ; Terrones, MauricioInternational journal of quantum chemistry, 2009, Vol.109 (1), p.97-118 [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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Theoretical assessment of the nuclear quantum effects on polymer crystallinity via perturbation theory and dynamicsJakowski, Jacek ; Huang, Jingsong ; Sumpter, Bobby G. ; Garashchuk, SophyaInternational journal of quantum chemistry, 2018-10, Vol.118 (20), p.n/a [Periódico revisado por pares]Hoboken, USA: John Wiley & Sons, IncTexto completo disponível |
10 |
Material Type: Artigo
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Geometry, stability, and isomerization of BnN2 (n = 1−6) isomersCui, Wenwen ; Wang, Cheng ; Shao, Jingling ; Zhu, XiaoleiInternational journal of quantum chemistry, 2013-10, Vol.113 (20), p.2251-2260 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |