Results 21 to 30 of about 10,552,896 (248)

Unveiling the Lewis Acid Catalyzed Diels–Alder Reactions Through the Molecular Electron Density Theory

Molecules, 2020
The effects of metal-based Lewis acid (LA) catalysts on the reaction rate and regioselectivity in polar Diels–Alder (P-DA) reactions has been analyzed within the molecular electron density theory (MEDT).
Luis R. Domingo, Mar Ríos-Gutiérrez, Patricia Pérez   +2 more
doaj   +1 more source

A Molecular Electron Density Theory Study of the [3+2] Cycloaddition Reaction of Pseudo(mono)radical Azomethine Ylides with Phenyl Vinyl Sulphone

Organics, 2022
The [3+2] cycloaddition (32CA) reaction of an azomethine ylide (AY), derived from isatin and L-proline, with phenyl vinyl sulphone has been studied within Molecular Electron Density Theory (MEDT) at the ωB97X-D/6-311G(d,p) level. ELF topological analysis
Mar Ríos-Gutiérrez, Assem Barakat, Luis R. Domingo   +2 more
doaj   +1 more source

Contribution of direct electron transfer mechanisms to overall electron transfer in microbial fuel cells utilising Shewanella oneidensis as biocatalyst [PDF]

, 2016
Objectives To investigate the contribution of direct electron transfer mechanisms to electricity production in microbial fuel cells by physically retaining Shewanella oneidensis cells close to or away from the anode electrode.
Fapetu, S.A., Kyazze, G., Clements, M.O., Keshavarz, T.   +3 more
core   +1 more source

Theoretical Study of Xanthone Derivative Corrosion Inhibitors Using Density Functional Theory (DFT)

Jurnal Kimia Valensi, 2020
The potential corrosion inhibitor properties of xanthone compounds and its derivatives (gartanin, 8-desoxygartanin, α-mangostine, and β-mangostine) can be demonstrated through Density Functional Density Theory (DFT) at the theoretical level B3LYP/6-31G(d,
Fitria Ramadhani, Emriadi Emriadi, Syukri Syukri   +2 more
doaj   +1 more source

Transfer of tilted sample information in transmission electron microscopy [PDF]

, 2010
When a transmission electron microscope is used in imaging mode, information carried by the sample function is transformed by the optics of the instrument during the imaging process.
Mariani, Valerio
core   +1 more source

Electrochemical and Mechanistic Study of Superoxide Scavenging by Pyrogallol in N,N-Dimethylformamide through Proton-Coupled Electron Transfer [PDF]

, 2022
Scavenging of electrogenerated superoxide radical anion (O2•−) by pyrogallol (PyH3) was investigated on the basis of cyclic voltammetry and in situ electrolytic electron spin resonance spectrum in N,N-dimethylformamide with the aid of density functional ...
N000638361, Uno, Bunji, Honda, Ryo, 32440, 17923, 36613, Usui, Shigeyuki, 36614, nakayama, tatsushi, Kuwata, Kazuo, 36615   +10 more
core   +1 more source

WATER ROLE ON DIELS-ALDER REACTION OFPRENYLATED FLAVONOIDFORMATIONIN Boesenbergia pandurata: MECHANISM STUDY

Jurnal Kimia Riset, 2023
Panduratin A is a prenylated flavonoid derivative from Boesenbergia pandurata with many potential biological activities. The biogenesis of this compound and its derivatives is believed to involve a Diels-Alder reaction between monoterpenoid and chalcone ...
Rahmanto Aryabraga Rusdipoetra, Kautsar Ul Haq   +1 more
doaj   +1 more source

Quantum Chemical Assessment of Two Natural Compounds: Vasicine and Vasicinone as Green Corrosion Inhibitors.

International Journal of Electrochemical Science, 2018
A theoretical study has been performed on the main Vasicine and Vasicinone molecules found in Adhatoda vasica plant extract using the Density Functional Theory (DFT).
Jeetendra Bhawsar, Preeti Jain, M.G. Valladares-Cisneros, C. Cuevas-Arteaga, Mukta Rani Bhawsar   +4 more
doaj   +1 more source

Radical scavenging capacity, UV activity, and molecular docking studies of 2ʹ, 5ʹ, 3, 4-Tetrahydroxychalcone: An insight into the photoprotection

Chemical Physics Impact, 2022
A theoretical evaluation of radical scavenging activity and UV absorbing ability of chalcone named 2ʹ, 5ʹ, 3, 4-Tetrahydroxychalcone has been performed in the gas phase and aqueous media.
P.C. Sumayya, V.M. Abdul Mujeeb, K. Muraleedharan   +2 more
doaj   +1 more source

Coherent state transfer between an electron and nuclear spin in (15)N@C(60). [PDF]

, 2011
Electron spin qubits in molecular systems offer high reproducibility and the ability to self-assemble into larger architectures. However, interactions between neighboring qubits are "always on," and although the electron spin coherence times can be ...
G. Andrew D. Briggs, Briggs, G. Andrew D., S. A. Lyon, Richard M. Brown, Tyryshkin, AM, Erik M. Gauger, Brendon W. Lovett, Lyon, S. A., Morton, John J. L., Briggs, GAD, Porfyrakis, K, Arzhang Ardavan, Lovett, BW, Gauger, EM, Briggs, GA, Porfyrakis, Kyriakos, Kyriakos Porfyrakis, Brown, Richard M., Gauger, Erik M., Ardavan, A, Lovett, Brendon W., Brown, RM, Alexei M. Tyryshkin, Tyryshkin, Alexei M., Briggs, George, John J. L. Morton, Lyon, SA, Morton, JJL, Morton, JJ, Ardavan, Arzhang   +29 more
core   +1 more source