Results 241 to 250 of about 1,337,527 (315)

Theoretical Study of Electrostatic Embedding and Properties of a Novel Quinolinone-Chalcone Crystal and a Comparative Analysis with Dihydroquinolinone Analogs. [PDF]

ChemistryOpen
Valverde C, Pires NM, Borges AN, Fernandes DC, Duarte VS, D'Oliveira GDC, Custodio JMF, Pérez CN, Osório FAP, Napolitano HB.   +9 more
europepmc   +1 more source

Search for active and inactive ion insertion sites in organic crystalline materials. [PDF]

Chem Sci
Gopidi HR, Lakraychi AE, Panchal AA, Chen Y, Kolluru VSC, Wang J, Chen Y, Liu J, Wiaderek K, Chan MKY, Yao Y, Canepa P.   +11 more
europepmc   +1 more source

Control of site-specific deprotonation through mechanochemical interconversion of two ionic cocrystal forms of resveratrol.

J Mater Chem B
Ziebarth BD, Ma L, George GC, Hutchins KM.   +3 more
europepmc   +1 more source

Some of the next articles are maybe not open access.

Related searches:

Molecular Electrostatic Potential Topology Analysis of Noncovalent Interactions

Accounts of Chemical Research, 2023
ConspectusThe topology of molecular electrostatic potential (MESP), V(r), derived from a reliable quantum chemical method has been used as a powerful tool for the study of intermolecular noncovalent interactions. The MESP topology mapping is achieved by computing both ∇V(r) data and the elements of the Hessian matrix at ∇V(r) = 0, the critical point ...
Cherumuttathu H. Suresh, Sebastian Anila
openaire   +3 more sources

Sigma-holes from iso-molecular electrostatic potential surfaces

Journal of Molecular Modeling, 2019
Visualization of the halobenzene σ-hole region of molecules (PhX, X = Cl, Br, I) was conducted to investigate the nature of the σ-hole present between covalently bonded elements of groups IVB-VIIB (known as halogen bonding for group VIIB) and corresponding negative sites, such as Lewis base lone electron pairs, π-electrons, or anions.
Ryan J. Alaminsky, Jorge M. Seminario
openaire   +3 more sources

Molecular electrostatic potential analysis: A powerful tool to interpret and predict chemical reactivity

WIREs Computational Molecular Science, 2022
The molecular electrostatic potential (MESP) V(r) data derived from a reliable quantum chemical method has been widely used for the interpretation and prediction of various aspects of chemical reactivity.
C. Suresh, Geetha S. Remya, P. K. Anjalikrishna   +2 more
semanticscholar   +1 more source

A density fitting scheme for the fast evaluation of molecular electrostatic potential

Journal of Computational Chemistry, 2022
Molecular electrostatic potential (MEP) is a significant and crucial physical quantity that can be applied to a large number of scenarios, such as the prediction of nucleophilic or electrophilic attacks, fitting atomic charges, σ‐hole, and so forth.
Yingfeng Zhang, Jian Zhao
semanticscholar   +1 more source

Experimental and computational investigations on the molecular structure, vibrational spectra, electronic properties, and molecular electrostatic potential analysis of phenylenediamine isomers

Spectroscopy Letters, 2021
The experimental Fourier Transform-Infrared, Raman, and Ultraviolet-Visible spectral data along with the theoretical quantum chemical calculations for phenylenediamine isomers were investigated in detail.
Neslihan Kaya Kınaytürk, T. Kalaycı, B. Tunalı   +2 more
semanticscholar   +1 more source