Results 81 to 90 of about 11,742,928 (131)

Computational study of the mechanism and selectivity of [3 + 2] cycloaddition reactions between nitrone and carbodiimide leading to the formation of anticancer 1,2,4-oxadiazolidine compounds from a MEDT perspective. [PDF]

Sci Rep
Mellaoui MD, Moussaoui M, Baammi S, Jmiai A, Benhida R, Issami SE, Zejli H, Daoud R.   +7 more
europepmc   +1 more source

Unveiling the Stereoselectivity and Regioselectivity of the [3+2] Cycloaddition Reaction between N-methyl-C-4-methylphenyl-nitrone and 2-Propynamide from a MEDT Perspective. [PDF]

Int J Mol Sci, 2023
Salih SAM, Basheer HA, de Julián-Ortiz JV, Mohammad-Salim HA.   +3 more
europepmc   +1 more source

Development of more accurate computational methods within linear-scaling density functional theory

Kohn-Sham Density Functional Theory (DFT) provides a method for electronic structure calculations applicable to a wide variety of systems. Traditional implementations of DFT are cubic-scaling which limits the size of the systems that can be studied ...
Hill, Quintin
core   +1 more source

MEDT insights into the mechanism and selectivity of the (3 + 2) cycloaddition of (<i>Z</i>)-<i>N</i>-methyl-<i>C</i>-(2-furyl)-nitrone with but-2-ynedioic acid and the bioactivity of the reaction products. [PDF]

RSC Adv
Chellegui M, Benhamed L, Salih RN, Salhi I, Benmetir S, Ben Ahmed A, Mohammad-Salim HA, de Julián-Ortize JV.   +7 more
europepmc   +1 more source

Full Regio- and Stereoselective Protocol for the Synthesis of New Nicotinoids via Cycloaddition Processes with the Participation of Trans-Substituted Nitroethenes: Comprehensive Experimental and MEDT Study. [PDF]

Molecules, 2023
Kras J, Woliński P, Nagatsky R, Demchuk OM, Jasiński R.   +4 more
europepmc   +1 more source

Thermal [2+2] Cycloaddition Reactions of Perfluorobicyclo[2.2.0]hex-1(4)-ene with Ethylene, Benzene and Styrene: A MEDT Perspective. [PDF]

Materials (Basel)
Kącka-Zych A, Domingo LR.
europepmc   +1 more source

Reliable and accurate prediction of basic pK a values in nitrogen compounds: the pK a shift in supramolecular systems as a case study. [PDF]

J Cheminform, 2023
Alcázar JJ, Misad Saide AC, Campodónico PR.   +2 more
europepmc   +1 more source

Mechanistic insights into the (3 + 2) cycloaddition of azomethine ylide with dimethyl acetylenedicarboxylate <i>via</i> bond evolution theory. [PDF]

RSC Adv
Chellegui M, Al-Mokhtar RM, Salih RN, Benhamed L, Benmetir S, Vicente de Julián-Ortiz J, Mohammad-Salim HA, Ben Ahmed A.   +7 more
europepmc   +1 more source

Advanced Molecular Electron Density Theory Study of the Substituent Effects in Nucleophilic Substitution Reactions. [PDF]

ACS Omega
Domingo LR, Pérez P, Ríos-Gutiérrez M, Aurell MJ.   +3 more
europepmc   +1 more source

Unveiling the non-polar [3+2] cycloaddition reactions of cyclic nitrones with strained alkylidene cyclopropanes within a molecular electron density theory study. [PDF]

RSC Adv, 2022
Domingo LR, Ríos-Gutiérrez M, Chulan R, Mahmoud MHH, Ibrahim MM, El-Bahy SM, Rhyman L, Ramasami P.   +7 more
europepmc   +1 more source