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OpenAlex konusu

Chemical Reaction Mechanisms

Bu sayfa OpenAlex konu etiketine göre çalışmaları ve o konuda görünen akademisyenleri listeler. YÖKSİS temel alan / yan dal değildir.

OpenAlex 958 eser 12 yazar konusu

Çalışmalar

958 eser

  1. A Standard Set of Pericyclic Reactions of Hydrocarbons for the Benchmarking of Computational Methods The Performance of ab Initio Density Functional CASSCF CASPT2 and CBS QB3 Methods for the Prediction of Activation Barriers Reaction Energetics and Transition State Geometries 2003
    YÖKSİS SJR Q1 JCR Q1 OpenAlex üst %1 OpenAlex 99.8%

    Experimental and theoretical data are provided for a set of 11 pericyclic reactions of unsaturated hydrocarbons. Literature experimental data are evaluated and standardized to Δ H ⧧ 0K for comparison to theory. Hartree−Fock, MP2, CASSCF, CASPT2, density functional theory (B3LYP, BPW91, MPW1K, and KMLYP functionals), a…

  2. Drug efficacy at guanine nucleotide-binding regulatory protein-linked receptors: thermodynamic interpretation of negative antagonism and of receptor activity in the absence of ligand. 1992
    OpenAlex üst %10 OpenAlex 95.8%

    Özet henüz yok.

  3. Synthesis, characterization, crystal structure of novel bis-thiomethylcyclohexanone derivatives and their inhibitory properties against some metabolic enzymes 2019
    YÖKSİS SJR Q1 JCR Q1 OpenAlex üst %10 OpenAlex 97.8%

    Özet henüz yok.

  4. Synthesis, characterization, crystal structure of novel bis-thiomethylcyclohexanone derivatives and their inhibitory properties against some metabolic enzymes 2019
    YÖKSİS SJR Q1 JCR Q1 OpenAlex üst %10 OpenAlex 97.8%

    Özet henüz yok.

  5. Synthesis, characterization, crystal structure of novel bis-thiomethylcyclohexanone derivatives and their inhibitory properties against some metabolic enzymes 2019
    YÖKSİS SJR Q1 JCR Q1 OpenAlex üst %10 OpenAlex 97.8%

    Özet henüz yok.

  6. Sulfation of indoxyl by human and rat aryl (phenol) sulfotransferases to form indoxyl sulfate 2002
    SJR Q3 JCR Q4 OpenAlex 13.3%

    Özet henüz yok.

  7. A DFT based quantum theoretic QSAR study of aromatic and heterocyclic sulfonamides as carbonic anhydrase inhibitors against isozyme CA II 2007
    YÖKSİS SJR Q1 JCR Q1 OpenAlex 84.4%

    Özet henüz yok.

  8. Quantum Computational Investigation of (E)-1-(4-methoxyphenyl)-5-methyl-N′-(3-phenoxybenzylidene)-1H-1,2,3-triazole-4-carbohydrazide 2022
    YÖKSİS SJR Q1 JCR Q2 OpenAlex üst %10 OpenAlex 99.0%

    The title compound was synthesized and structurally characterized. Theoretical IR, NMR (with the GIAO technique), UV, and nonlinear optical properties (NLO) in four different solvents were calculated for the compound. The calculated HOMO-LUMO energies using time-dependent (TD) DFT revealed that charge transfer occurs…

  9. Quantum Computational Investigation of (E)-1-(4-methoxyphenyl)-5-methyl-N′-(3-phenoxybenzylidene)-1H-1,2,3-triazole-4-carbohydrazide 2022
    YÖKSİS SJR Q1 JCR Q2 OpenAlex üst %10 OpenAlex 99.0%

    The title compound was synthesized and structurally characterized. Theoretical IR, NMR (with the GIAO technique), UV, and nonlinear optical properties (NLO) in four different solvents were calculated for the compound. The calculated HOMO-LUMO energies using time-dependent (TD) DFT revealed that charge transfer occurs…

  10. Quantum Computational Investigation of (E)-1-(4-methoxyphenyl)-5-methyl-N′-(3-phenoxybenzylidene)-1H-1,2,3-triazole-4-carbohydrazide 2022
    YÖKSİS SJR Q1 JCR Q2 OpenAlex üst %10 OpenAlex 99.0%

    The title compound was synthesized and structurally characterized. Theoretical IR, NMR (with the GIAO technique), UV, and nonlinear optical properties (NLO) in four different solvents were calculated for the compound. The calculated HOMO-LUMO energies using time-dependent (TD) DFT revealed that charge transfer occurs…

  11. The green synthesis and molecular docking of novel N-substituted rhodanines as effective inhibitors for carbonic anhydrase and acetylcholinesterase enzymes 2019
    YÖKSİS SJR Q1 JCR Q1 OpenAlex üst %10 OpenAlex 96.5%

    Özet henüz yok.

  12. Physicochemical properties, drug likeness, ADMET, DFT studies, and in vitro antioxidant activity of oxindole derivatives 2023
    YÖKSİS SJR Q2 JCR Q2 OpenAlex üst %1 OpenAlex 99.2%

    Özet henüz yok.

Akademisyenler

12 akademisyen