يعرض 1 - 10 نتائج من 2,377 نتيجة بحث عن '"NBO analysis"', وقت الاستعلام: 0.95s تنقيح النتائج
  1. 1
    دورية أكاديمية
    DFT Study of Hydrogen Evolution Reactions of Water Molecule with In7 and In6Al Clusters

    المؤلفون: Liu, Bing Xin, Lei, DanAff1, Aff2, IDs10876024025806_cor2, Shi, Shun PingAff1, IDs10876024025806_cor3, Xue, You Wen, Duan, Zhanjiang, Jiang, Jing, Yao, Chunyu, Li, Yuan Yuan

    المصدر: Journal of Cluster Science: Including Nanoclusters and Nanoparticles. 35(5):1189-1197

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  2. 2
    دورية أكاديمية
    Tetrel-bond interactions involving boron-substituted carbenes

    المؤلفون: Chen, YishanAff1, IDs1122402302198w_cor1, Yao, Lifeng, Wang, Fan

    المصدر: Structural Chemistry: Computational and Experimental Studies of Chemical and Biological Systems. 35(2):485-496

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  3. 3
    دورية أكاديمية
    Spectroscopic, crystal structure and DFT-assisted studies of some nickel(II) chelates of a heterocyclic-based NNO donor aroylhydrazone: in vitro DNA binding and docking studies

    المؤلفون: Nair, Yamuna, Joy, Francis, Vinod, T. P., Vineetha, M. C.Aff2, Aff3, Kurup, M. R. PrathapachandraAff2, IDs11030023105996_cor5, Kaya, Savaş, Serdaroğlu, Goncagül, Erkan, Sultan

    المصدر: Molecular Diversity. 28(2):509-530

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  4. 4
    دورية أكاديمية
    Electronic properties and nonlinear optical response of praziquantel hemihydrate and its derivatives: characterization via DFT, AIM, and RDG analysis

    المؤلفون: Benhalima, NadiaAff1, Aff2, Yahia Cherif, Fatima, Doumi, BendoumaAff3, Aff4, IDs1259602401664w_cor3, Khelloul, NawelAff1, Aff5, Kourat, Oumria, Chouaih, Abdelkader, Sayede, AdlaneAff7, IDs1259602401664w_cor7

    المصدر: Journal of Optics. :1-19

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  5. 5
    دورية أكاديمية
    Not all carbon—carbon bonds are equivalent: anomeric effect of sp-hybridized carbon atom

    المؤلفون: Vatsadze, S. Z.Aff1, IDs1117202441438_cor1, Medved’ko, A. V., Mirakbarov, M. Kh.Aff1, Aff2, Minyaev, M. E., Khrustalev, V. N.Aff1, Aff3, Zaripov, D. U.Aff1, Aff2, Medvedev, M. G.Aff1, Aff2, Alabugin, I. V.Aff4, Aff5

    المصدر: Russian Chemical Bulletin. 73(2):363-371

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  6. 6
    دورية أكاديمية
    A theoretical study of the comparison of gas-phase electronic properties and structure of pyridinium-based ionic liquids with different anions (chloride, bromide and iodide)

    المؤلفون: Fakhri, ZahraAff1, IDs00214024031189_cor1, Soltanabadi, Azim, Kiani, Samaneh, Maleki, Afsaneh

    المصدر: Theoretical Chemistry Accounts: Theory, Computation, and Modeling. 143(5)

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  7. 7
    دورية أكاديمية
    Understanding the role of symmetric/asymmetric curcuminoids in designing efficient optical, nonlinear optical and photovoltaic materials

    المؤلفون: Muhammad, Shabbir, Riaz, Sadia, urRehman, ShafiqAff2, IDs11082024062987_cor3, Bibi, ShamsaAff2, IDs11082024062987_cor4, Al-Sehemi, Abdullah G., Algarni, H., Chaudhry, Aijaz Rasool

    المصدر: Optical and Quantum Electronics. 56(4)

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  8. 8
    دورية أكاديمية
    An organic (4-nitrophenyl) methionine single crystal: growth, optical properties and quantum chemical investigations for NLO device fabrication

    المؤلفون: Purushothaman, P.Aff1, IDs12648023027111_cor1, Arulaabaranam, K., Palani, P., Durairaj, N., Mani, G.

    المصدر: Indian Journal of Physics. 97(13):3835-3851

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  9. 9
    دورية أكاديمية
    The cyanide, cyanate, thiocyanate ambident anions: Structure, topological analysis of electron density, and homolytic oxidative coupling regioselectivity

    المؤلفون: Pankratov Alexei N.

    المصدر: Journal of the Serbian Chemical Society, Vol 89, Iss 3, Pp 349-365 (2024)

    مصطلحات موضوعية: density functional theory (dft), b3lyp, natural bond orbital (nbo) analysis, r.w.f. bader’s quantum theory “atoms in molecules” (qtaim), electron density delocalization, hybridization, k. fukui functions, radical dimerization, Chemistry, QD1-999

    وصف الملف: electronic resource

    Relation: https://doaj.org/toc/0352-5139; https://doaj.org/toc/1820-7421

    URL الوصول: https://doaj.org/article/a04ea1e75e4e40059e1f2bae6615503c

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  10. 10
    دورية أكاديمية
    Synthesis, crystal structure investigation, and theoretical approaches to discover potential 6-bromo-3-cyanocoumarin as a potent inhibitor MetAP (methionine aminopeptidase) 2

    المؤلفون: Youness El Bakri, Malahat Kurbanova, Atazaz Ahsin, Subramani Karthikeyan, Abel Maharramov, Rashad Al-Salahi, Sevgi Kansız, Suraj N. Mali, Muhammad Ashfaq

    المصدر: Chemical Physics Impact, Vol 8, Iss , Pp 100477- (2024)

    مصطلحات موضوعية: Cyanocoumarin, X-ray study, NBO analysis, Molecular docking, NLO, Physics, QC1-999, Chemistry, QD1-999

    وصف الملف: electronic resource

    Relation: http://www.sciencedirect.com/science/article/pii/S2667022424000215; https://doaj.org/toc/2667-0224

    URL الوصول: https://doaj.org/article/21d8d23456764396aa1255306fba68fb

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