Results 101 to 110 of about 11,852,044 (174)

Mechanistic Insights into Lewis Acid-Catalyzed Formal [3 + 2] Cycloadditions of Aziridines: A Molecular Electron Density Theory Study. [PDF]

Molecules
Domingo LR, Pérez P, Aurell MJ.
europepmc   +1 more source

Foundations of the Ionization Potential Condition for Localized Electron Removal in Density Functional Theory

Optimal tuning of functional parameters in density functional theory approximations, based on enforcing the ionization potential theorem, is a method of choice for the nonempirical prediction of the electronic structure of finite systems. This method has
Ramasubramaniam, Ashwin, Kronik, Leeor, Camarasa-Gómez, M, Neaton, JB, Kronik, L, Gould, T, Neaton, Jeffrey B., Camarasa-Gómez, María, Ramasubramaniam, A, Gould, Tim, Ohad, G, Ohad, Guy   +11 more
core   +1 more source

Unveiling the Role of the Lewis Acids in the Acceleration of Alder-Ene Reactions: A Molecular Electron Density Theory Study. [PDF]

Molecules
Domingo LR, Pérez P.
europepmc   +1 more source

A Molecular Electron Density Theory Study of the Competitiveness of Polar Diels⁻Alder and Polar Alder-ene Reactions. [PDF]

Molecules, 2018
Domingo LR, Ríos-Gutiérrez M, Pérez P.   +2 more
europepmc   +1 more source

Mechanistic Aspects of [3+2] Cycloaddition Reaction of Trifluoroacetonitrile with Diarylnitrilimines in Light of Molecular Electron Density Theory Quantum Chemical Study. [PDF]

Molecules
Łapczuk A, Ríos-Gutiérrez M.
europepmc   +1 more source

A molecular electron density theory study of the mechanism, chemo- and stereoselectivity of the epoxidation reaction of R-carvone with peracetic acid. [PDF]

RSC Adv, 2019
Zeroual A, Ríos-Gutiérrez M, Amiri O, El Idrissi M, Domingo LR.   +4 more
europepmc   +1 more source

Theoretical studies of the dynamics of electron transfer in dye sensitized solar cells and of the mechanism of singlet fission in organic crystalline materials [PDF]

We present a theoretical and computational study on two different processes of interest for the development of third generation solar cells: (i) electron injection in dye sensitized solar cells (DSSCs); (ii) mechanism of singlet fission (SF) in organic ...
Ambrosio, Francesco
core  

The Puzzle of the Regioselectivity and Molecular Mechanism of the (3+2) Cycloaddition Reaction Between E-2-(Trimethylsilyl)-1-Nitroethene and Arylonitrile N-Oxides: Molecular Electron Density Theory (MEDT) Quantumchemical Study. [PDF]

Molecules
Sadowski M, Dresler E, Jasiński R.
europepmc   +1 more source

A New Insight into the Molecular Mechanism of the Reaction between 2-Methoxyfuran and Ethyl (Z)-3-phenyl-2-nitroprop-2-enoate: An Molecular Electron Density Theory (MEDT) Computational Study. [PDF]

Molecules
Sadowski M, Dresler E, Wróblewska A, Jasiński R.   +3 more
europepmc   +1 more source

Novel spirooxindole-triazole derivatives: unveiling [3+2] cycloaddition reactivity through molecular electron density theory and investigating their potential cytotoxicity against HepG2 and MDA-MB-231 cell lines. [PDF]

Front Chem
Shawish I, Al Ayoubi S, El-Faham A, Aldalbahi A, El-Senduny FF, Badria FA, Ríos-Gutiérrez M, Hammud HH, Ashraf S, Ul-Haq Z, Barakat A.   +10 more
europepmc   +1 more source