Showing 81 - 100 results of 136 for search '"Lee Yang"', query time: 0.13s Refine Results
  1. 81

    Convolutional Neural Networks for Biometrics Applications by Jin Jiani

    Published 2022-01-01
    “…After the CNN was invented by Leon O. Chua and Lee Yang in 1988, researchers transformed a neural network into a CPU with thousands of cores. …”
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  2. 82

    Magnetic Field Effect on the Oxidation of Unsaturated Compounds by Molecular Oxygen by Evgenii M. Pliss, Mikhail E. Soloviev

    Published 2022-04-01
    “…The calculation of the total electronic energies and thermodynamic functions of the compounds involved in the reactions was performed by the density functional method with the hybrid exchange-correlation functional of Becke, Lee, Yang and Parr DFT B3LYP/6-311G** using the NWChem software package. …”
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  3. 83

    Development of Predictive Antioxidant Models for 1,3,4-Oxadiazoles by Quantitative Structure Activity Relationship by Ikechukwu Alisi, Adamu Uzairu, Stephen Eyije Abechi, Suleiman Ola Idris

    Published 2019-06-01
    “…The entire data set of the oxadiazole derivatives were minimized and subsequently optimized at the density functional theory (DFT) level in combination with the Becke's three-parameter Lee-Yang-Parr hybrid functional (B3LYP) hybrid functional and 6-311G* basis set. …”
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  4. 84

    More on zeros and approximation of the Ising partition function by Alexander Barvinok, Nicholas Barvinok

    Published 2021-01-01
    “…Results on the zero-free region are interpreted as the absence of a phase transition in the Lee–Yang sense in the corresponding Ising model. The novel feature of the bounds is that they control the total interaction of each vertex but not every single interaction of sets of vertices. …”
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  5. 85

    Computational Studies of Energetic Property Peculiarities in Trinitrophenyl-Substituted Nitramines by Jelena Tamuliene, Jonas Sarlauskas

    Published 2023-07-01
    “…This research was performed using Becke’s three-parameter hybrid functional approach with non-local correlation provided by Lee, Yang, and Parr and the cc-pVTZ basis set. The geometry, total energy, and heat of formation of the most stable conformers of the nitramines under study were obtained to obtain the density, resistance to shock stimuli, detonation pressure, and velocity of the materials under study. …”
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  6. 86

    Universal anomalous fluctuations in charged single-file systems by Žiga Krajnik, Johannes Schmidt, Vincent Pasquier, Tomaž Prosen, Enej Ilievski

    Published 2024-03-01
    “…We determine the dynamical phase diagram in the framework of Lee–Yang's theory of phase transitions and exhibit a hyper-dimensional diagram of distinct dynamical regimes. …”
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  7. 87

    Theoretical Investigation on Selected 3-Amino-5-[(2,4,6-trinitrophenyl)amino]-1<i>H</i>-1,2,4-triazole Salts with Energetic Anions: A Perspective by Jelena Tamuliene, Jonas Sarlauskas

    Published 2024-01-01
    “…The research was performed by Becke’s three-parameter hybrid functional approach, with non-local correlation provided by Lee, Yang, and Parr, and the cc-pVTZ basis set. The structure, total energy, and heat of formation, presented as binding energy per atom of the most stable compounds formed due to 3-amino-5-[(2,4,6-trinitrophenyl) amino]-1<i>H</i>-1,2,4-triazole (APATO) within selected salts, were obtained to foresee its influence on resistance to shock stimuli, detonation pressure, and velocity of the materials under study. …”
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  8. 88

    Vibrational Study of Iodide-Based Room-Temperature Ionic-Liquid Effects on Candidate N719-Chromophore/Titania Interfaces for Dye-Sensitised Solar-Cell Applications from Ab-Initio B... by Yogeshwaran Krishnan, Aaron Byrne, Niall J. English

    Published 2018-09-01
    “…The effect of Perdew-Burke-Ernzerhof (PBE) and Becke-Lee-Yang-Parr (BLYP) functionals on the vibrational spectra were assessed. …”
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  9. 89
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  11. 91

    Mechanistic insight of metalloporphyrin-based fluorescence sensor reacting with volatile organic compounds by Gu, Haiyang, Huang, Xingyi, Chen, Quansheng, Sun, Yanhui, Tan, Chin Ping

    Published 2020
    “…Molecular models of cobalt tetraphenylporphine (CoTPP) with small VOCs were investigated by the density functional theory (DFT) method at the Becke, 3-parameter, Lee–Yang–Parr (B3LYP) and LAN2DZ level. The relative energies of CoTPP and its complexes were calculated at three spin states (low, intermediate, and high) to obtain their optimized geometry structures. …”
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  12. 92
  13. 93

    Quantum dots decorated polyaniline plastic nanocomposites as a novel amperometric sensor for formaldehyde: Experimental and theoretical approach by Harish Kumar, Neetu Kumari, Devender Singh

    Published 2022-12-01
    “…The theoretical parameters (Becke's parameter, Lee-Yang-Par correlation functional, and Fukui functions) were determined by DFT, Forcite, COMPASS, and DMol3 modules. …”
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  14. 94
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  16. 96

    Kajian Perencanaan Jaringan Long Term Evolution (LTE) Pada Node B 4G di Kota Tangerang Selatan by Rummi Sirait, Rizka Fadhila Dhuha

    Published 2020-05-01
    “…Sedangkan berdasarkan coverage menggunakan model propagasi COST 231 dan Lee, didapatkan model propagasi Lee yang sesuai dengan parameter serta mencakup area lebih luas dibandingkan model propagasi COST 231. …”
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  17. 97
  18. 98

    Spectroscopic characterization, electronic transitions and pharmacodynamic analysis of 1-Phenyl-1,3-butanedione: An effective agent for antipsychotic activity by M. Lawrence, E. Isac Paulraj, P. Rajesh

    Published 2023-06-01
    “…The density functional theory with the Becke, 3-parameter, Lee–Yang–Parr (B3LYP) technique and the 6-311++G(d,p) basis set is used to optimize the compound 1-Phenyl- 1,3-butanedione (1P1 3B). …”
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  19. 99

    Structural, electronic, optical and thermodynamic properties of AlAuO2 and AlAu094Fe006O2 compounds scrutinized by density functional theory (DFT) by Md. Zuel Rana, Md. Rajib Munshi, Md. Al Masud, Md. Sarwar Zahan

    Published 2023-11-01
    “…Initially, the estimated bandgap of AlAuO2 0.45, 0.486, 0.419 and 2.49 eV in Perdew-Burke-Ernzerhof (PBE), Revised Perdew-Burke-Ernzerhof (RPBE), PBE for solids (PBE sol) and Becke three-parameter Lee-Yang-Parr (B3LYP) method respectively while AlAu094Fe006O2 has a zero-band gap after 6 % Fe doping. …”
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  20. 100

    Experimental and Computational Studies on <i>N</i>-alkylation Reaction of <i>N</i>-Benzoyl 5-(Aminomethyl)Tetrazole by Younas Aouine, Aaziz Jmiai, Anouar Alami, Abdallah El Asri, Souad El Issami, Idriss Bakas

    Published 2021-07-01
    “…In order to confirm the results obtained at the synthesis level, a computational study was carried out by application of density functional theory (DFT) using the Becke three-parameter hybrid exchange functional and the Lee-Yang-Parr correlation functional (B3LYP).…”
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