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...
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...
[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...
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 \\...
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 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...
Most force fields of molecular mechanics use constant partial atomic charges whereas it is now admitted that those charges strongly vary with the environment. Charge variations are particularly important in hydrogen bonds where polar entities come close together. Moreover, organizing H-bonds in network...
(approximately reproduced by 3/4 atomic plus 1/4 ionic procrystal) are interpreted from the atomic partial charges are as low as 0.1 e (Li+ 0.12Be+ 0.2F- 0.14); when interpreted from the ionic viewpoint,the charges are much higher, namely 0.7 e. Intermediate viewpoints are also ...
PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic frameworks. - arung-northwestern/pacmof
Two novel approaches to construct empirical schemes for partial atomic charge calculation were proposed. The charge schemes possess important benefits. First, they produce both topologically symmetrical and environment dependent charges. Second, they can be parameterised to reasonably reproduce ab initio mo...