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OpenAlex topic

Chemical Reaction Mechanisms

This page lists works and academicians tagged with an OpenAlex topic. It is not a YÖKSİS primary or secondary field.

OpenAlex 975 works 12 author topics

Works

975 works

  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 top 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 top 10% OpenAlex 95.8%

    No abstract yet.

  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 top 10% OpenAlex 97.8%

    No abstract yet.

  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 top 10% OpenAlex 97.8%

    No abstract yet.

  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 top 10% OpenAlex 97.8%

    No abstract yet.

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

    No abstract yet.

  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%

    No abstract yet.

  8. Kinetic and docking studies of phenol based inhibitors of carbonic anhydrase isoforms I II IX and XII evidence a new binding mode within the enzyme active site 2011
    YÖKSİS SJR Q1 JCR Q2 OpenAlex top 10% OpenAlex 97.2%

    No abstract yet.

  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 top 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 top 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. 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 top 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…

  12. 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 top 10% OpenAlex 96.5%

    No abstract yet.

Academicians

12 academicians