يعرض 1 - 20 نتائج من 21,329 نتيجة بحث عن '"Transition State"', وقت الاستعلام: 0.54s تنقيح النتائج
  1. 1
    Academic Journal
    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
    Academic Journal
    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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  3. 3
    Academic Journal
    "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
    Academic Journal
    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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  5. 5
    Academic Journal
    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
    Academic Journal
    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


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  7. 7
    Academic Journal
    Cavity-altered thermal isomerization rates and dynamical resonant localization in vibro-polaritonic chemistry.

    المؤلفون: Fischer, Eric W.1 (AUTHOR), Anders, Janet2 (AUTHOR), Saalfrank, Peter1 (AUTHOR) peter.saalfrank@uni-potsdam.de

    المصدر: Journal of Chemical Physics. 4/21/2022, Vol. 156 Issue 15, p1-16. 16p.

    مصطلحات موضوعية: *TRANSITION state theory (Chemistry), *TIME-dependent Schrodinger equations, *OPTICAL resonators, *POTENTIAL energy surfaces, *MOLECULAR vibration, *ISOMERIZATION


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  8. 8
    Academic Journal
    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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  9. 9
    Academic Journal
    Nitrocellulose-based propellants: elucidation of the mechanisms of the diphenylamine stabilizer employing density functional theory.

    المؤلفون: do Nascimento Mossri, João Luís, Rodrigues, Rodrigo Leonard Barboza, Nichele, Jakler, Borges Jr., Itamar

    المصدر: Journal of Energetic Materials; 2024, Vol. 42 Issue 5, p772-790, 19p

    مصطلحات موضوعية: DENSITY functional theory, NITRO compounds, AUTOCATALYSIS, DIPHENYLAMINE, NITROCELLULOSE, PROPELLANTS, TRANSITION state theory (Chemistry)


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  10. 10
    Academic Journal
    Nucleation rates from small scale atomistic simulations and transition state theory.

    المؤلفون: Bal, Kristof M.1 (AUTHOR) kristof.bal@uantwerpen.be

    المصدر: Journal of Chemical Physics. 10/14/2021, Vol. 155 Issue 14, p1-10. 10p.

    مصطلحات موضوعية: *RATE of nucleation, *TRANSITION state theory (Chemistry), *ACTIVATION energy, *FREE surfaces, *MAGNITUDE (Mathematics), *MOLECULAR dynamics


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  11. 11
    Academic Journal
    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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  12. 12
    Academic Journal
    The CN(X 2Σ+) + C2H6 reaction: Dynamics study based on an analytical full-dimensional potential energy surface.

    المؤلفون: Espinosa-Garcia, Joaquin, Rangel, Cipriano

    المصدر: Journal of Chemical Physics; 9/28/2023, Vol. 159 Issue 12, p1-14, 14p

    مصطلحات موضوعية: POTENTIAL energy surfaces, ABSTRACTION reactions, AB-initio calculations, VALENCE bonds, CHEMICAL bonds, TRANSITION state theory (Chemistry), VIBRATIONAL spectra


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  13. 13
    Academic Journal
    Regular reaction dynamics in analytical form in the vicinity of symmetrical transition states. Central barrier crossings in SN2 reactions.

    المؤلفون: Lorquet, J. C.

    المصدر: Journal of Chemical Physics; 9/7/2023, Vol. 159 Issue 9, p1-16, 16p

    مصطلحات موضوعية: SPHERICAL coordinates, POTENTIAL energy surfaces, EQUATIONS of motion, KINETIC energy, TRANSITION state theory (Chemistry), ANHARMONIC motion


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  14. 14
    Academic Journal
    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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  15. 15
    Academic Journal
    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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  16. 16
    Academic Journal
    Generative adversarial networks for transition state geometry prediction.

    المؤلفون: Makoś, Małgorzata Z.1 (AUTHOR), Verma, Niraj1 (AUTHOR), Larson, Eric C.2 (AUTHOR), Freindorf, Marek1 (AUTHOR), Kraka, Elfi1 (AUTHOR) ekraka@gmail.com

    المصدر: Journal of Chemical Physics. 7/14/2021, Vol. 155 Issue 2, p1-11. 11p.

    مصطلحات موضوعية: *GENERATIVE adversarial networks, *TRANSITION state theory (Chemistry), *CHEMICAL reactions, *GEOMETRY, *CHEMICAL structure, *CHEMICAL energy


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  17. 17
    Academic Journal
    Probing reaction channels via reinforcement learning

    المؤلفون: Liang, Senwei, Singh, Aditya N, Zhu, Yuanran, Limmer, David T, Yang, Chao

    المصدر: Machine Learning: Science and Technology. 4(4)

    مصطلحات موضوعية: Information and Computing Sciences, Applied Computing, Machine Learning, chemical reaction, transition path, transition state, reactive channel, committor function, neural network, reinforcement learning, Applied computing, Machine learning

    وصف الملف: application/pdf

    URL الوصول: https://escholarship.org/uc/item/37b4s0vr
    https://escholarship.org/content/qt37b4s0vr/qt37b4s0vr.pdf

    View record in eScholarship

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  18. 18
    Academic Journal
    The multichannel i-propyl + O2 reaction system: A model of secondary alkyl radical oxidation.

    المؤلفون: Lahm, Mitchell E., Bartlett, Marcus A., Liang, Tao, Pu, Liang, Allen, Wesley D., Schaefer, Henry F.

    المصدر: Journal of Chemical Physics; 7/14/2023, Vol. 159 Issue 2, p1-16, 16p

    مصطلحات موضوعية: ALKYL radicals, POTENTIAL energy surfaces, TRANSITION state theory (Chemistry), ELECTRON configuration, OXIDATION, CONFORMATIONAL isomers


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  19. 19
    Academic Journal
    Proton-coupled electron transfer at SOFC electrodes.

    المؤلفون: Williams, Nicholas J., Warburton, Robert E., Seymour, Ieuan D., Cohen, Alexander E., Bazant, Martin Z., Skinner, Stephen J.

    المصدر: Journal of Chemical Physics; 6/28/2023, Vol. 158 Issue 24, p1-10, 10p

    مصطلحات موضوعية: CHARGE exchange, SOLID oxide fuel cells, QUANTUM tunneling, ACTIVATION energy, SURFACE potential, TRANSITION state theory (Chemistry)


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  20. 20
    Academic Journal
    Mechanism and reaction kinetics analysis of small-molecule gas formation during thermal decomposition of hydroxylamine nitrate

    المؤلفون: Men Li, Tianpeng Li, Xinbao Gao

    المصدر: Alexandria Engineering Journal, Vol 107, Iss , Pp 963-971 (2024)

    مصطلحات موضوعية: Hydroxylamine nitrate, Thermal decomposition, Mechanism, Transition state, Half-life, Engineering (General). Civil engineering (General), TA1-2040

    وصف الملف: electronic resource

    Relation: http://www.sciencedirect.com/science/article/pii/S111001682401072X; https://doaj.org/toc/1110-0168

    URL الوصول: https://doaj.org/article/c4dec951bc3642ce9e63d23b704ecb6f

    View record in DOAJ Full Text Finder

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