يعرض 1 - 10 نتائج من 234,462 نتيجة بحث عن '"«ab initio»"', وقت الاستعلام: 1.02s تنقيح النتائج
  1. 1
    دورية أكاديمية
    Photoionization of aziridine: Nonadiabatic dynamics of the first six low-lying electronic states of the aziridine radical cation.

    المؤلفون: Rani, Vadala Jhansi, Kanakati, Arun Kumar, Mahapatra, S.

    المصدر: Journal of Chemical Physics; 9/7/2024, Vol. 161 Issue 9, p1-19, 19p

    مصطلحات موضوعية: AB initio quantum chemistry methods, ATOMIC structure, ELECTRONIC density of states, TIME-dependent Schrodinger equations, PHOTOELECTRON spectra

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  2. 2
    دورية أكاديمية
    Non-adiabatic dynamics studies of the C+(2P1/2, 3/2) + H2 reaction: Based on global diabatic potential energy surfaces of CH2+.

    المؤلفون: Li, Wentao, Dong, Bin, Niu, Xianghong, Wang, Meishan, Zhang, Yong

    المصدر: Journal of Chemical Physics; 8/21/2024, Vol. 161 Issue 7, p1-11, 11p

    مصطلحات موضوعية: POTENTIAL energy surfaces, DIFFERENTIAL cross sections, AB-initio calculations, WAVE packets, PROBABILITY theory

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  3. 3
    دورية أكاديمية
    Open-cage metallo-azafullerenes as efficient single-atom catalysts toward oxygen reduction reaction.

    المؤلفون: Gao, Haiyang, Cai, Hairui, Yang, Gege, Zhao, Jian, Li, Xuning, Yang, Shengchun, Yang, Tao

    المصدر: Journal of Chemical Physics; 8/21/2024, Vol. 161 Issue 7, p1-9, 9p

    مصطلحات موضوعية: ORBITAL interaction, AB-initio calculations, DENSITY functional theory, ELECTROCHEMICAL apparatus, OXYGEN reduction

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  4. 4
    دورية أكاديمية
    A comprehensive study on three typical photoacid generators using photoelectron spectroscopy and ab initio calculations.

    المؤلفون: Jiang, Yanrong, Cao, Wenjin, Hu, Zhubin, Yue, Zhongyao, Bai, Chunyuan, Li, Ruxin, Liu, Zhi, Wang, Xue-Bin, Peng, Peng

    المصدر: Journal of Chemical Physics; 8/7/2024, Vol. 161 Issue 5, p1-8, 8p

    مصطلحات موضوعية: AB-initio calculations, PHOTOELECTRON spectroscopy, PROTON affinity, ABSORPTION spectra, EXCITED states

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  5. 5
    دورية أكاديمية
    The x-ray absorption spectrum of the tert-butyl radical: An experimental and computational investigation.

    المؤلفون: Schaffner, Dorothee, Juncker von Buchwald, Theo, Karaev, Emil, Alagia, Michele, Richter, Robert, Stranges, Stefano, Coriani, Sonia, Fischer, Ingo

    المصدر: Journal of Chemical Physics; 7/21/2024, Vol. 161 Issue 3, p1-9, 9p

    مصطلحات موضوعية: X-ray absorption spectra, RADICALS (Chemistry), AB-initio calculations, MOLECULAR orbitals, ELECTRON transitions

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  6. 6
    دورية أكاديمية
    Ion association behaviors in the initial stage of calcium carbonate formation: An ab initio study.

    المؤلفون: Li, Yue, Zhang, Jiarui, Zeng, Hongbo, Zhang, Hao

    المصدر: Journal of Chemical Physics; 7/7/2024, Vol. 161 Issue 1, p1-17, 17p

    مصطلحات موضوعية: CALCIUM carbonate, ION pairs, ATMOSPHERIC nucleation, AB-initio calculations, DENSITY functional theory, IONS, OCEAN acidification

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  7. 7
    مؤتمر
    Introduction to Computational Quantum Chemistry for Computer Scientists

    المؤلفون: Ito, Yasuaki, Tsuji, Satoki, Fujii, Haruto, Suzuki, Kanta, Yokogawa, Nobuya, Nakano, Koji, Kasagi, Akihiko

    المصدر: 2024 IEEE International Parallel and Distributed Processing Symposium Workshops (IPDPSW) IPDPSW Parallel and Distributed Processing Symposium Workshops (IPDPSW), 2024 IEEE International. :273-282 May, 2024

    Relation: 2024 IEEE International Parallel and Distributed Processing Symposium Workshops (IPDPSW)

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  8. 8
    مؤتمر
    Ab Initio Calculations to Determine Tunneling Parameters for 4H-SiC Tunneling Field-Effect Transistor Simulations

    المؤلفون: Ley, Maximilian, Dick, Jan F., Schulze, Jorg

    المصدر: 2024 47th MIPRO ICT and Electronics Convention (MIPRO) MIPRO ICT and Electronics Convention (MIPRO), 2024 47th. :1573-1578 May, 2024

    Relation: 2024 47th MIPRO ICT and Electronics Convention (MIPRO)

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  9. 9
    مؤتمر
    Modeling and Simulation for DRAM and Flash Memory Technology Exploration and Development

    المؤلفون: Lin, Xi-Wei, Amoroso, Salvatore Maria, Lee, Ko-Hsin, Ke, Meng Hsuan, Gunst, Tue, Tikhomirov, Pavel, Asenov, Plamen

    المصدر: 2024 IEEE International Memory Workshop (IMW) Memory Workshop (IMW), 2024 IEEE International. :1-4 May, 2024

    Relation: 2024 IEEE International Memory Workshop (IMW)

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  10. 10
    دورية أكاديمية
    Third density and acoustic virial coefficients of helium isotopologues from ab initio calculations.

    المؤلفون: Binosi, Daniele, Garberoglio, Giovanni, Harvey, Allan H.

    المصدر: Journal of Chemical Physics; 6/28/2024, Vol. 160 Issue 24, p1-16, 16p

    مصطلحات موضوعية: VIRIAL coefficients, AB-initio calculations, ISOTOPOLOGUES, HELIUM, FEYNMAN integrals, LOW temperatures, DENSITY

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