Results 131 to 140 of about 11,852,044 (174)

Comparative quantum-chemical investigation of 2-chloro-N-(4-methoxyphenyl)acetamide and 2-(4-methoxyphenylamino)-2-oxoethyl meth/acrylate: DFT, TD-DFT, and non-covalent interaction analyses. [PDF]

J Comput Aided Mol Des
Çankaya N, Kebiroğlu MH.
europepmc   +1 more source

The electron density topology and the characterization of atomic interactions in molecules and crystals

, 1996
Carlo Gatti
core  

Polaritonic Coupled Cluster Theory for Unpolarized Cavities Exploiting Point-Group Symmetry. [PDF]

J Chem Theory Comput
Monzel L, Stopkowicz S.
europepmc   +1 more source

Structural Evolution of Hydrated Alkaline-Earth Metal Ion Clusters via Molecular Face Theory with Kohn-Sham One-Electron Potential. [PDF]

ACS Omega
Yu R, Sun M, Zhang J, Liu X, Zhu Y, Zhao J, Zhao D, Gong L, Yang Z.   +8 more
europepmc   +1 more source

Quantum chemical profiling of the electronic structure and hydrolytic stability of modified ribonucleosides.

Phys Chem Chem Phys
Kojasoy V, Raines RT.
europepmc   +1 more source

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Understanding the molecular mechanism of γ‐elimination of nitrous acid in the framework of the molecular electron density theory

Journal of Computational Chemistry, 2021
AbstractThe reactions of γ‐dehydronitration of furaxanenitrolic acids have been studied within the density functional theory using molecular electron density theory scheme at the MPWB1K(PCM)/6‐311G(d,p) level of theory. The alteration of bonding along the course of the reaction is studied in the topology of the electron density functional within the ...
Radomir Jasiński, Agnieszka Kącka-Zych   +1 more
exaly   +3 more sources

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
openaire   +2 more sources

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
openaire   +2 more sources