Results 31 to 40 of about 1,337,527 (315)

Charge density view on bicalutamide molecular interactions in the monoclinic polymorph and androgen receptor binding pocket

IUCrJ, 2020
High-resolution single-crystal X-ray measurements of the monoclinic polymorph of bicalutamide and the aspherical atom databank approach have served as a basis for a reconstruction of the charge density distribution of the drug and its androgen receptor ...
Alexander A. Korlyukov, Maura Malinska, Anna V. Vologzhanina, Mikhail S. Goizman, Damian Trzybinski, Krzysztof Wozniak   +5 more
doaj   +1 more source

Mapping the perturbation potential of metallic and dipolar tips in tunneling spectroscopy on MoS2 [PDF]

, 2019
Scanning tunneling spectroscopy requires the application of a potential difference between the sample and a tip. In metal-vacuum-metal junctions, one can safely assume that the potential is constant along the metallic substrate.
Bogdanoff, Nils, Briseno, Alejandro L., Franke, Katharina J., Krane, Nils, Lotze, Christian, Reecht, Gaël, Zhang, Lei   +6 more
core   +2 more sources

Electrophilicity Indices and Halogen Bonds: Some New Alternatives to the Molecular Electrostatic Potential.

Journal of Physical Chemistry A, 2020
We assess the ability of various atomic and molecular electrophilicity descriptors to predict the strength of halogen bonds. To this aim, several physicochemical quantities rooted within the framework of conceptual density functional theory were derived ...
G. Hoffmann, Vincent Tognetti, L. Joubert   +2 more
semanticscholar   +1 more source

Halogen Bonds Formed between Substituted Imidazoliums and N Bases of Varying N-Hybridization

Molecules, 2017
Heterodimers are constructed containing imidazolium and its halogen-substituted derivatives as Lewis acid. N in its sp3, sp2 and sp hybridizations is taken as the electron-donating base.
Steve Scheiner
doaj   +1 more source

Transferable atomic multipole machine learning models for small organic molecules [PDF]

, 2015
Accurate representation of the molecular electrostatic potential, which is often expanded in distributed multipole moments, is crucial for an efficient evaluation of intermolecular interactions.
Andrienko, Denis, Bereau, Tristan, von Lilienfeld, O. Anatole   +2 more
core   +4 more sources

FERM3D: A finite element R-matrix electron molecule scattering code [PDF]

, 2006
FERM3D is a three-dimensional finite element program, for the elastic scattering of a low energy electron from a general polyatomic molecule, which is converted to a potential scattering problem.
Allan, Bathe, Bouchiha, Boudaiffa, Colle, Dill, Gianturco, Gianturco, Gianturco, Gianturco, Gianturco, Gibson, Granovsky, Greene, Hara, Lane, Lee, Lehoucq, Li, Lucchese, Lucchese, McCall, Morrison, Morrison, Pople, Press, Rescigno, Scheer, Stefano Tonzani, Tennyson, Tonzani, Tonzani, Tonzani, Tonzani, Trevisan, Werner   +35 more
core   +2 more sources

Mapping molecular electrostatic potential for heme interacting with nano metal oxides

, 2020
Interacting various living components with several materials in the gaseous nanoscale form has been of great concern as they are utilized in different life aspects.
A. Bayoumy, H. Elhaes, Osama Osman, T. Hussein, M. Ibrahim   +4 more
semanticscholar   +1 more source

An electrostatic elliptical mirror for neutral polar molecules [PDF]

, 2011
Focusing optics for neutral molecules finds application in shaping and steering molecular beams. Here we present an electrostatic elliptical mirror for polar molecules consisting of an array of microstructured gold electrodes deposited on a glass ...
A. Isabel González Flórez, Bennewitz, Fladischer, Gabriele Santambrogio, Gerard Meijer, Gilijamse, Gordon, Henrik Haak, Horst Conrad, Kramer, Meek, Meek, Meek, Metsälä, Samuel A. Meek, Schulze, van de Meerakker, Wark, Wicke, Yamamura   +19 more
core   +2 more sources

Optimized intermolecular potential for nitriles based on Anisotropic United Atoms model [PDF]

, 2008
An extension of the Anisotropic United Atoms intermolecular potential model is proposed for nitriles. The electrostatic part of the intermolecular potential is calculated using atomic charges obtained by a simple Mulliken population analysis.
A St-Amant, AHN Mousa, AZ Francesconi, AZ Panagiotopoulos, AZ Panagiotopoulos, AZ Panagiotopoulos, B Smit, Claude Mijoule, Corinne Lacaze-Dufaure, DA Kofke, E Bourasseau, E Bourasseau, E Bourasseau, E Goldstein, F Case, H Kratzke, HJ Bohm, HJ Bohm, HK Hansen, HL Williams, JJ Pablo De, JM Prausnitz, JP Perdew, JP Perdew, JP Perdew, JR Errington, M Hloucha, M Hloucha, MG Ahunbay, MG Martin, Mohamed Kamel Hadj-Kali, N Panagiotopoulos AZ Quirke, P Ungerer, Philippe Ungerer, R Bukowski, R Gani, S Horstmann, S Kranias, S Toxvaerd, S Toxvaerd, SH Vosko, SK Nath, Vincent Gerbaud, WJ Warowny, WL Jorgensen, WL Jorgensen, Xavier Joulia   +46 more
core   +3 more sources

Effect of Point Defect in Carbon Nanotube (8.0) on the Molecular Electrostatic Potential distribution Near it Edge

Фізика і хімія твердого тіла, 2016
The influence of point defect on the electronic and spatial structure of carbon nanotubes (8.0) have been studied depending on the placement vacancies in the structure of nanotubes.
A. M. Datsyuk
doaj   +1 more source