Showing 1 - 20 results of 28 for search '"ONIOM"', query time: 0.86s Refine Results
  1. 1
    Estudo teórico da interação de benzbromarona (BZB) com 'beta'-ciclodextrinaßß
    by Sousa, Iran da Luz, 1989-
    Published 2015
    Subjects: “...ONIOM...”
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  2. 2
    Estudo da adsorção de tiofeno e propanotiol em zeólitas MY (M=H+, Na+, Ag+, Cu+ e Zn2+) com métodos híbridos de química computacional
    Subjects: “...ONIOM...”
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  3. 3
    STUDI KOMPUTASI INTERAKSI ISOFLAVON DENGAN RESEPTOR ESTROGEN β MENGGUNAKAN METODE ONIOM
    by Budi Mulyati
    Published 2016-07-01
    Subjects: “...oniom...”
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    Article
  4. 4
    Cálculos teóricos de afinidades por próton de n-alquilaminas usando o método ONIOM
    by Braga Ataualpa A. C., Morgon Nelson H.
    Published 2006-01-01
    Subjects: “...ONIOM...”
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    Article
  5. 5
    Can Adsorption on Graphene be Used for Isotopic Enrichment? A DFT Perspective
    by Mateusz Pokora, Piotr Paneth
    Published 2018-11-01
    Subjects: “...ONIOM...”
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    Article
  6. 6
    Estudo Teórico Das Ligações De Hidrogênio no Sítio Catalítico da Enzima Ecdisona via cálculos QM/MM e Campo de Força Clássico
    by Daniel Augusto Barra de Oliveira
    Published 2017-03-01
    Subjects: “...ONIOM...”
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    Article
  7. 7
    Validação computacional de métodos compostos no estudo de propriedades moleculares
    by Gabriel Heerdt, Nelson H. Morgon
    Published 2011-01-01
    Subjects: “...ONIOM...”
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    Article
  8. 8
    Simulação computacional de materiais porosos utilizados na remoção de compostos sulfurados em combustíveis
    by de Paula Santos, Diego
    Published 2014
    Subjects: “...ONIOM...”
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  9. 9
    The Investigation of a Linear-Dendrite Copolymeric Nanoparticles As Drug Carriers: ONIOM Study
    Subjects: “...ONIOM...”
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    Article
  10. 10
    Theoretical Determination of Size Effects in Zeolite-Catalyzed Alcohol Dehydration
    Subjects: “...ONIOM...”
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    Article
  11. 11
    Evaluation of the ONIOM(B3PW91:HF) hybrid method for modeling butyltin chlorides
    by Matczak Piotr
    Published 2013-08-01
    Subjects: “...oniom...”
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    Article
  12. 12
    Computational Study on the Conformation and Vibration Frequencies of β-Sheet of ε-Polylysine in Vacuum
    Subjects: “...ONIOM...”
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    Article
  13. 13
    Towards Quantum-Chemical Modeling of the Activity of Anesthetic Compounds
    by Janusz Cukras, Joanna Sadlej
    Published 2021-08-01
    Subjects: “...ONIOM...”
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    Article
  14. 14
    A Theoretical Study for the Reactivation of O<sub>2</sub> Inhibited [Fe-Fe]-hydrogenase
    by Motiu, Stefan
    Published 2008
    Subjects: “...ONIOM...”
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  15. 15
    Quantum-Based Modeling of Dephosphorylation in the Catalytic Site of Serine/Threonine Protein Phosphatase-5 (PPP5C)
    Subjects: “...ONIOM calculations...”
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    Article
  16. 16
    Do Better Quality Embedding Potentials Accelerate the Convergence of QM/MM Models? The Case of Solvated Acid Clusters
    by Junming Ho, Yihan Shao, Jin Kato
    Published 2018-09-01
    Subjects: “...ONIOM...”
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    Article
  17. 17
    Two-Photon Absorption Cross-Sections in Fluorescent Proteins Containing Non-canonical Chromophores Using Polarizable QM/MM
    Subjects: “...ONIOM...”
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    Article
  18. 18
    Comparison of calculated and experimental isotope edited FTIR difference spectra for purple bacterial photosynthetic reaction centers with different quinones incorporated into the QA binding site.
    by Nan eZhao, Hari P Lamichanne, Gary eHastings
    Published 2013-08-01
    Subjects: “...ONIOM...”
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    Article
  19. 19
    Vibrational analysis on the revised potential energy curve of the low-barrier hydrogen bond in photoactive yellow protein
    Subjects: “...ONIOM...”
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    Article
  20. 20
    Estudo teórico de interações não covalentes entre complexos trinucleares de platina (II) e DNA
    by Paixão, Nathália Magalhães
    Published 2017
    Subjects: “...ONIOM...”
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