Results 261 to 270 of about 458,655 (311)

A combined density functional and coupled-cluster theory study on correlation-bound anions of perfluorinated compounds.

Phys Chem Chem Phys
Titeca C, Paran GP, De Proft F, Jagau TC.   +3 more
europepmc   +1 more source

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On the nature of organic electron density transfer complexes within molecular electron density theory

Organic & Biomolecular Chemistry, 2019
The global electron density transfer taking place from the nucleophile to the electrophile controls the formation and physical properties of electron density transfer complexes.
Luis R. Domingo, Mar Ríos-Gutiérrez
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Testing theory beyond molecular structure: Electron density distributions of complex molecules

International Journal of Quantum Chemistry, 2003
AbstractThe electron density distribution (EDD) of a molecular system can be determined experimentally from elaborate X‐ray diffraction measurements or calculated with quantum mechanical methods: This provides a unique opportunity for mutual validation of the experimental and theoretical methods—a validation that goes far beyond comparison of molecular
Schiøtt, B., Overgaard, J., Larsen, F.K., Iversen, B.B.   +3 more
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A molecular electron density theory study on the Chichibabin reaction: The origin of regioselectivity

Journal of Molecular Graphics and Modelling, 2022
A Molecular Electron Density Theory (MEDT) study was performed on the nucleophilic amination of pyridine and benzene to elucidate the observed regioselectivity in the Chichibabin reaction. For this purpose, three possible reaction paths were considered between NaNH2 and the 2-, 3- and 4-positions of pyridine.
Mousa Soleymani, Saeedreza Emamian
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Unveiling the high reactivity of experimental pseudodiradical azomethine ylides within molecular electron density theory

Physical Chemistry Chemical Physics, 2023
The variable reactivity of the first known experimental pseudodiradical azomethine ylide is characterized within the molecular electron density theory.
Mar Ríos-Gutiérrez, Luis R. Domingo, Radomir Jasiński   +2 more
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Density Functional Theory/Molecular Mechanics Approach for Electronic g-Tensors of Solvated Molecules

The Journal of Physical Chemistry B, 2011
A general density functional theory/molecular mechanics approach for computation of electronic g-tensors of solvated molecules is presented. We apply the theory to the commonly studied di-tert-butyl nitroxide molecule, the simplest model compound for nitroxide spin labels, and explore the role of an aqueous environment and of various approximations for
Rinkevicius Z., Murugan N.A., Kongsted J., Aidas K., Steindal A.H., Agren H.   +5 more
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Electron transport in multiterminal molecular devices: A density functional theory study

Physical Review B, 2010
The electron transport properties of a four-terminal molecular device are computed within the framework of density functional theory and nonequilibrium Keldysh theory. The additional two terminals lead to new properties, including a pronounced negative differential resistance not present in a two-terminal setup, and a pseudogating effect.
Kamal K. Saha, Wenchang Lu, J. Bernholc, Vincent Meunier   +3 more
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Molecular knot with nine crossings: Structure and electronic properties from density functional theory computation

Journal of Molecular Graphics and Modelling, 2020
The electronic structure of a molecule with nine-crossing composite knots 973 link denoted by the Alexander-Briggs notation (complex-1) are studied by means of theoretical methods (DFT). The most interesting feature of this kind of molecules is their capability to capture anion spices inside the cage.
Christian A, Celaya, Roberto, Salcedo, Luis Enrique, Sansores   +2 more
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