Showing 1,041 - 1,060 results of 1,105 for search '"theory of computation"', query time: 0.11s Refine Results
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    Development and application of computational tools to analyse selectivity in organic chemistry by Jackson, K

    Published 2016
    “…We begin with a discussion of the theory behind Computational Chemistry and also background to the ever growing field of organocatalysis, followed by a synopsis on the importance of asymmetry in synthesis.…”
    Thesis
  7. 1047

    Designing tandem catalytic reductive functionalisation strategies of carbonyl derivatives by Rogova, T

    Published 2022
    “…</p> <p>Chapter 2 provides a brief description of the Density Functional Theory-based computational methods that were used in Chapters 3 and 5 to complement the corresponding experimental findings.…”
    Thesis
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    Progress in Ski Jumping Technology Based on Biomechanical Sport Research Methods by Yuan Li, Lijuan Liu, Lili Xing, Jianzhong Chai, Dong Sun

    Published 2024-03-01
    “…Based on the theory of computational fluid dynamics, the optimal drag reduction posture data of ski jumpers can be derived using computer simulations. (3) Conclusions: Due to the wide range of ski jumping sports, the present research focused on the kinematics and dynamics of different movement stages, lacking the study of the complete exercise training process. …”
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    Article
  10. 1050

    NetworkExtinction: An R package to simulate extinction propagation and rewiring potential in ecological networks by M. Isidora Ávila‐Thieme, Erik Kusch, Derek Corcoran, Simón P. Castillo, Fernanda S. Valdovinos, Sergio A. Navarrete, Pablo A. Marquet

    Published 2023-08-01
    “…With NetworkExtinction, we integrate ecological theory and computational simulations to develop functionality with which users may analyse and visualize the structure and robustness of ecological networks. …”
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    Article
  11. 1051

    Tracking the Amide I and αCOO− Terminal ν(C=O) Raman Bands in a Family of <span style="font-variant: small-caps">l</span>-Glutamic Acid-Containing Peptide Fragments: A Raman and DF... by Ashley E. Williams, Nathan I. Hammer, Ryan C. Fortenberry, Dana N. Reinemann

    Published 2021-08-01
    “…The hexapeptide is broken down into fragments increasing in size from dipeptides to hexapeptides, including EG, ED, EA, EGE, EDE, DEA, EGED, EDEA, EGEDE, GEDEA, and, finally, EGEDEA, which are investigated with experimental Raman spectroscopy and density functional theory (DFT) computations to model the zwitterionic crystalline solids (in vacuo). …”
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    Article
  12. 1052

    Si<sub>3</sub>C Monolayer as an Efficient Metal-Free Catalyst for Nitrate Electrochemical Reduction: A Computational Study by Wanying Guo, Tiantian Zhao, Fengyu Li, Qinghai Cai, Jingxiang Zhao

    Published 2023-10-01
    “…Herein, by means of density functional theory (DFT) computations, in which the Perdew–Burke–Ernzerhof (PBE) functional is obtained by considering the possible van der Waals (vdW) interaction using the DFT+D3 method, we explored the potential of several two-dimensional (2D) silicon carbide monolayers as metal-free NO<sub>3</sub>ER catalysts. …”
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    Article
  13. 1053

    DISCRETE ATOMIC COMPRESSION OF DIGITAL IMAGES: ALMOST LOSSLESS COMPRESSION by Iryna Victorivna Brysina, Victor Olexandrovych Makarichev

    Published 2019-03-01
    “…We use the methods of digital image processing, atomic function theory, and approximation theory. The computer program "Discrete Atomic Compression: User Kit" with the mode "Almost Lossless Compression" is used to obtain results of the DAC processing of test images. …”
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    Article
  14. 1054

    Semi-empirical design and synthesis of novel 4-hydroxy-6-sulphonaphthyl azohydroxynaphthalenes with predominant hydrazone form by Olusegun E. Thomas, Olajire A. Adegoke

    Published 2024-03-01
    “…The azo-hydrazone equilibria of 3a-e were further characterized using spectroscopic techniques and density functional theory (DFT).Computational design revealed that sulphonic acid substitution on the coupling components of the dyes and, solvation effect of the substituents were the highest contributors to hydrazone shift of the compounds. …”
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    Article
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    Frustrated magnetism in the extended kagome lattice by Tan, Z

    Published 2014
    “…</p> <p>We use linear spinwave theory to compute the spin excitation spectrum numerically. …”
    Thesis