Results 111 to 120 of about 11,742,928 (131)

Energetic Aspects and Molecular Mechanism of 3-Nitro-substituted 2-Isoxazolines Formation via Nitrile N-Oxide [3+2] Cycloaddition: An MEDT Computational Study. [PDF]

Molecules
Dresler E, Wróblewska A, Jasiński R.
europepmc   +1 more source

(1E,3E)-1,4-Dinitro-1,3-butadiene-Synthesis, Spectral Characteristics and Computational Study Based on MEDT, ADME and PASS Simulation. [PDF]

Molecules
Sadowski M, Synkiewicz-Musialska B, Kula K.   +2 more
europepmc   +1 more source

Chemistry and Biological Activity of 11<i>H</i>-Indeno[1,2-<i>b</i>]quinoxalin-11-ones and Tryptanthrins, Their Oximes, and Related Analogues. [PDF]

Molecules
Schepetkin IA, Plotnikov MB, Kovrizhina AR, Khlebnikov AI.   +3 more
europepmc   +1 more source

Modeling of the General Trends of Reactivity and Regioselectivity in Cyclopentadiene-Nitroalkene Diels-Alder Reactions. [PDF]

Molecules
Fałowska A, Grzybowski S, Kapuściński D, Sambora K, Łapczuk A.   +4 more
europepmc   +1 more source

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Determination of Chemical Reactivities of Oxytocin and Vasopressin Peptide Hormones Studied through Conceptual Density Functional Theory (CDFT) and Molecular Electron Density Theory (MEDT)

2021
This research reports the results of a study of the global and local chemical reactivity of the peptide hormones Oxytocin and Vasopressin based on the calculation of descriptors coming from Conceptual DFT as well as from Molecular Electron Density Theory for their consideration as a tool to explain the molecular interactions, and as a useful complement
Norma Flores-Holguin, Juan Frau, Daniel Glossman-Mitnik   +2 more
openaire   +3 more sources

A molecular electron density theory (MEDT) study of the role of halogens (X ₂ = F ₂ , Cl ₂ , Br ₂ and I ₂ ) on the aza-Michael-addition reactions

New Journal of Chemistry, 2020
The energy profile for gas phase F 2 -catalyzed nucleophilic attack of PYR R1 on the β-conjugated carbon of MA R2 marked.
Luis R. Domingo, Ahmad Seif, Elham Mazarei, Ehasn Zahedi, Temer S. Ahmadi   +4 more
openaire   +1 more source

Investigation of the molecular mechanism and diastereoselectivity in the [3 + 2] cycloaddition reaction between acetonitrile oxide and Cis-3,4-Dichlorocyclobutene: Insights from MEDT and docking study

Computational and Theoretical Chemistry, 2023
Jesus Vicente de Julian-Ortiz, Abdellah Zeroual, Haydar Mohammad Salim   +2 more
exaly  

A molecular electron density theory (MEDT) study of the role of halogens (X2= F2, Cl2, Br2and I2) on the aza-Michael-addition reactions

New Journal of Chemistry, 2020
Elham Mazarei, Luis R Domingo, Temer S Ahmadi   +2 more
exaly  

[2+1] Cycloaddition reaction of α-atlantone with m-CPBA in the light of experimental and MEDT quantum-chemical study

Chemistry of Heterocyclic Compounds, 2023
Abdellah Zeroual, Ahmed Benharref, Ali Barhoumi   +2 more
exaly