Chen P, Nishiyama Y, Mazeau K (2014a) Atomic partial charges and one Lennard-Jones parameter crucial to model cellulose allomorphs. Cellulose 21:2207–2217Chen P, Nishiyama Y, Mazeau K (in preparation) Atomic partial charges and one Lennard-Jones parameter crucial to model cellulose allo...
[Open Access] Atomic partial charges are among the most commonly used interpretive tools in quantum chemistry. Dozens of different 'population analyses' are in use, which are best seen as proxies (indirect gauges) rather than measurements of a 'general ionicity'. For the GMTKN55 benchmark of...
Partial atomic charges can be used to quantify the degree of ionic versus covalent ... derivative charges, also called atomic polar tensor (APT) derived charges,1、apt atomic charges = atomic polar tensor derived charges 就是分数电荷。2、这个分数电荷，是指电荷的带电量，是基本电...
1. Partial atomic charges (PACs), i.e. point charges placed on the nuclei position of a molecule, are often used in large-scale molecular mechanics calculations to replace the detailed quantum mech...
Using the \\{RESP\\} procedure partial atomic charges for six isomers of a series of octahedral complexes [Cr(NH3)6x(Cl)x](3x)+ (x=0, 1, 2, 3) were least-square fitted to the molecular electrostatic potential (MEP) derived from quantum mechanical (QM) calculations with different \\...
Atomic Partial Charge Model Electronegativity equilibration model for atomic partial charges. Installation To build this project from the source code in this repository you need to have a Fortran compiler supporting Fortran 2008 and one of the supported build systems: meson version 0.53 or newer, wit...
Reported in this communication is a simple procedure for calculating partial atomic charges, which is based on the electronegativity equallization principle. It has been used to study a total of 41 nitrobenzenes and the results obtained from it and ab initio method were copmpared. Very good ...
ATOMIC_CREATE_ECP_OUT_FLAG_EOF_SET Indique qu’une taille de fichier a été définie sur le fichier et que l’allocation sur disque s’est produite pour prendre en charge la taille de fichier demandée. ATOMIC_CREATE_ECP_OUT_FLAG_VDL_SET Indique qu’une longueur de données valide a ...
Partial atomic charges describe the distribution of electron density in a molecule and therefore provide clues to the chemical behaviour of molecules. Recently, these charges have become popular in chemoinformatics, as they are informative descriptors that can be utilised in pharmacophore design, virtual...
New this year in the Atomic catalog, and destined for greatness, the Atomic Maverick 105 CTI Skis extend the width range of the successful Maverick range into the range usually preferred in the snowy western part of the US and Canada, and that's just fine with us. Thoroughly tested by guy...