نتائج البحث - "reaction coordinates"

المصدر: Journal of organic chemistry 73 (2008): 9270–9282. doi:10.1021/jo8016555
info:cnr-pdr/source/autori:Foti M. C.; Daquino C.; Mackie I. D.; DiLabio G. A.; Ingold K. U./titolo:Reaction of phenols with the 2,2-diphenyl-1-picrylhydrazyl radical. Kinetics and DFT calculations applied to determine ArO-H bond dissociation enthalpies and reaction mechanism/doi:10.1021%2Fjo8016555/rivista:Journal of organic chemistry/anno:2008/pagina_da:9270/pagina_a:9282/intervallo_pagine:9270–9282/volume:73

مصطلحات موضوعية: Steric effects, conformation, Hot Temperature, Semiquinone, Exponential factors, Coupled cluster with single and double excitations, Rate constants, Kinetic measurements, Molecular Conformation, Unsaturated hydrocarbons, Hydrogen atom abstraction, DFT calculations, Atom abstractions, Cyclohexadiene, Computational chemistry, Minimum energy structures, Kinetic isotope effect, Probability density function, Electronic effect, 1,4 cyclohexadiene, mequinol, Reaction kinetics, Sulfur compounds, deuterium, Chemistry, Temperature, Stacking interactions, reaction analysis, O rings, Density functional theory, Deuterium kinetic isotope effects, Phenyl rings, Stereochemistry, alkene, Nitrogen, Reaction mechanisms, phenol derivative, Apolar solvents, Chemistry, Organic, Phenoxyl radicals, solvent, Reaction coordinate, thermodynamics, Correlated wave functions, Potential energy, Phenols, Reaction coordinates, Activation energy, H-bonds, isotope, density functional theory, Complete basis sets, phenoxy radical, Phenol, solubility, Organic Chemistry, Transition states, Electronic effects, Models, Theoretical, Hydrocarbons, molecular dynamics, Kinetics, 1,1 diphenyl 2 picrylhydrazyl, Models, Chemical, Arrhenius, Intramolecular force

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::610a20ddb9bfb2034f9658a337ea63d2

10

A Biofocussed Chemoprospecting Approach to Drug Discovery: Design, Synthesis and Bioactivity Screening of Diverse Biofocussed Chemical Libraries

المؤلفون: Thakkar, Balmukund

المساهمون: Engh, Richard

مصطلحات موضوعية: Drug discovery, Hit-generation, Lead optimization, Bioprospecting, Chemoprospecting, Biofocussed chemoprospecting, Peptidomimetics, Cheminformatics, Computer aided drug design (CADD), Docking, Homology modelling, DOKTOR-004, VDP::Mathematics and natural science: 400::Chemistry: 440::Pharmaceutical chemistry: 448, VDP::Mathematics and natural science: 400::Chemistry: 440::Theoretical chemistry, quantum chemistry: 444, VDP::Matematikk og Naturvitenskap: 400::Kjemi: 440::Organisk kjemi: 441, Density functional theory, Geometry optimization, Transition state search, Intrinsic reaction coordinates, Conformational search, B3LYP, DFT, VDP::Mathematics and natural science: 400::Chemistry: 440::Organic chemistry: 441, Synthesis, Peptide coupling, Cyclization, Tartaric acid bisamides, Piperazine-2,5-diones, Dipeptide esters, Tartrimides, Diversity oriented synthesis, VDP::Matematikk og Naturvitenskap: 400::Kjemi: 440::Legemiddelkjemi: 448, VDP::Matematikk og Naturvitenskap: 400::Kjemi: 440::Teoretisk kjemi, kvantekjemi: 444

URL الوصول: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::72f4fd811615baaace558ba1dcb1479b
https://hdl.handle.net/10037/11155

تنقيح النتائج