يعرض 1 - 10 نتائج من 7,206 نتيجة بحث عن '"Transition-state theory"', وقت الاستعلام: 1.62s تنقيح النتائج
  1. 1
    دورية أكاديمية
    Kinetics of dissociative congruent evaporation based on the transition state theory.

    المؤلفون: Inada, Shiori1 (AUTHOR) inada@eps.s.u-tokyo.ac.jp, Hama, Tetsuya2 (AUTHOR), Tachibana, Shogo1,3 (AUTHOR)

    المصدر: Journal of Chemical Physics. 4/21/2024, Vol. 160 Issue 15, p1-9. 9p.

    مصطلحات موضوعية: *EVAPORATION (Chemistry), *TRANSITION state theory (Chemistry), *ACTIVATION energy, *POTENTIAL energy, *SOLAR system, *METALLIC oxides


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  2. 2
    دورية أكاديمية
    Dual-level strategy for quantitative kinetics for the reaction between ethylene and hydroxyl radical.

    المؤلفون: Li, Junxian, Long, Bo

    المصدر: Journal of Chemical Physics; 5/7/2024, Vol. 160 Issue 17, p1-10, 10p

    مصطلحات موضوعية: HYDROXYL group, CHEMICAL kinetics, ETHYLENE, TRANSITION state theory (Chemistry), WEATHER, ANHARMONIC motion


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  3. 3
    دورية أكاديمية
    "On‐the‐fly" Crystal: How to reliably and automatically characterize and construct potential energy surfaces.

    المؤلفون: Aarabi, Mahdi1 (AUTHOR), Pandey, Ankit1 (AUTHOR), Poirier, Bill1 (AUTHOR) Bill.Poirier@ttu.edu

    المصدر: Journal of Computational Chemistry. 6/5/2024, Vol. 45 Issue 15, p1261-1278. 18p.

    مصطلحات موضوعية: *POTENTIAL energy surfaces, *TRANSITION state theory (Chemistry), *CRYSTALS, *DENSITY functional theory, *CONFIGURATION space


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  4. 4
    دورية أكاديمية
    Thermal rate constants and kinetic isotope effects of the H + H2O2 reactions: barrier height and reaction energy from single- and multireference methods.

    المؤلفون: Kano, Filipe Gustavo1 (AUTHOR), de Carvalho, Edson Firmino Viana2 (AUTHOR), Ferrão, Luiz Fernando Araújo1 (AUTHOR), Machado, Francisco Bolivar Correto1 (AUTHOR), Roberto-Neto, Orlando3 (AUTHOR) orlando@ieav.cta.br

    المصدر: Journal of Molecular Modeling. May2024, Vol. 30 Issue 5, p1-11. 11p.

    مصطلحات موضوعية: *KINETIC isotope effects, *TRANSITION state theory (Chemistry), *POTENTIAL energy surfaces, *AB-initio calculations, *HYDROGEN peroxide


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  5. 5
    دورية أكاديمية
    Activation volume and quantum tunneling in the hydrogen transfer reaction between methyl radical and methane: A first computational study.

    المؤلفون: Cammi, Roberto, Chen, Bo

    المصدر: Journal of Chemical Physics; 3/14/2024, Vol. 160 Issue 10, p1-12, 12p

    مصطلحات موضوعية: HYDROGEN transfer reactions, QUANTUM tunneling, METHYL radicals, KINETIC isotope effects, CHEMICAL kinetics, TRANSITION state theory (Chemistry)


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  6. 6
    دورية أكاديمية
    Structural feature in dynamical processes accelerated transition state calculations.

    المؤلفون: Cai, Hongsheng1 (AUTHOR), Liu, Guoyuan1 (AUTHOR), Qiu, Peiqi1 (AUTHOR), Luo, Guangfu1,2 (AUTHOR) luogf@sustech.edu.cn

    المصدر: Journal of Chemical Physics. 2/21/2023, Vol. 158 Issue 7, p1-8. 8p.

    مصطلحات موضوعية: *CHEMICAL bond lengths, *TRANSITION state theory (Chemistry), *CRYSTAL surfaces, *MATERIALS science


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  7. 7
    دورية أكاديمية
    Theoretical insights into photoinduced excited‐state behaviors for the novel CHPPhl fluorophore: Effects of solvent polarity.

    المؤلفون: Li, Chaozheng1 (AUTHOR), Hou, Mengmeng2 (AUTHOR), Dong, Hao3 (AUTHOR) 3571179523@qq.com, Liu, Rivaille4 (AUTHOR)

    المصدر: Journal of the Chinese Chemical Society. Feb2024, Vol. 71 Issue 2, p120-127. 8p.

    مصطلحات موضوعية: *TRANSITION state theory (Chemistry), *VIBRATIONAL spectra, *HYDROGEN bonding interactions, *SOLVENTS, *HYDROGEN bonding, *FRONTIER orbitals, *INTRAMOLECULAR proton transfer reactions


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  8. 8
    دورية أكاديمية
    Studying and exploring potential energy surfaces of compressed molecules: A fresh theory from the extreme pressure polarizable continuum model.

    المؤلفون: Cammi, Roberto1 (AUTHOR) roberto.cammi@unipr.it, Chen, Bo2 (AUTHOR) bo.chen@dipc.org

    المصدر: Journal of Chemical Physics. 9/21/2022, Vol. 157 Issue 11, p1-12. 12p.

    مصطلحات موضوعية: *POTENTIAL energy surfaces, *TRANSITION state theory (Chemistry), *METHYL radicals, *PSEUDOPOTENTIAL method

    مصطلحات جغرافية: HAMMOND (Ind.)


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  9. 9
    دورية أكاديمية
    First-principles investigation of the electronic and Li-ion diffusion properties of LiFePO4 by graphene surface modification.

    المؤلفون: Shucheng Wang1, Fazhan Wang1 wangfz10_5@163.com, Zhenxing Chen1, Tingbi Li1, Chi Yao1, Minggang Wang1, Hongbo Wang1, Hong Wu1,2

    المصدر: Molecular Physics. Dec2023, Vol. 121 Issue 23, p1-8. 8p.

    مصطلحات موضوعية: *GRAPHENE, *TRANSITION state theory (Chemistry), *ACTIVATION energy, *BAND gaps, *SURFACE diffusion, *COVALENT bonds


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  10. 10
    دورية أكاديمية
    Anisotropic dynamics of an interfacial enzyme active site observed using tethered substrate analogs and ultrafast 2D IR spectroscopy.

    المؤلفون: Hill, Tayler D., Basnet, Sunil, Lepird, Hannah H., Rightnowar, Blaze W., Moran, Sean D.

    المصدر: Journal of Chemical Physics; 10/28/2023, Vol. 159 Issue 16, p1-15, 15p

    مصطلحات موضوعية: BINDING sites, INTERFACE dynamics, ENZYME kinetics, DIFFUSION measurements, CATALYSIS, TRANSITION state theory (Chemistry), VIBRATIONAL spectra


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