Atomic Surface Modeling and AIM Charges
نویسندگان
چکیده
24 European Crystallographic Meeting, ECM24, Marrakech, 2007 Page s163 Acta Cryst. (2007). A63, s163 MS14 P05 Atomic Surface Modeling and AIM Charges Nouzha Bouhmaida, Nour Eddine Ghermani, Paul Louis George, Patrick Laug and Pascal J. Frey. Laboratoire des Sciences des Matériaux, LSM, Université Cadi Ayyad, Faculté des Sciences Semlalia, Boulevard Prince Moulay Abdallah, BP 2390, 40000 Marrakech, Morocco. Laboratoire de Physique Pharmaceutique, UMR CNRS 8612, Université Paris-Sud 11, Faculté de Pharmacie, 5 rue Jean-Baptiste Clément, 92296 Châtenay-Malabry, France. Projet Gamma, INRIA, Domaine de Voluceau–Rocquencourt BP 105, 78153 Le Chesnay cedex, France. Laboratoire Jacques Lions, Université Pierre et Marie Curie, 175 rue du Chevaleret, 75013 Paris, France. E-mail : [email protected]
منابع مشابه
Theoretical Study of the Correlation between 14N NQCC and Its Partial Atomic Charge in Amino Derivatives of Adamantane
The electronic structures and the electrostatic potential of some amino derivatives of adamantane have been studied using the density functional theory. The partial atomic charges and nuclear quadrupole coupling constants (NQCC) of 14N nucleus of the considered molecules have been reported. The partial atomic charges are calculated with two methods for 14N nucleus: Mulliken charges and natural ...
متن کاملQM quality atomic charges for proteins
The concept of atomic point charges is well established in theoretical chemistry. Atomic point charges have played an important role in understanding and modeling chemical behavior by allowing to extract and quantify information stored in the molecular electron distribution of chemical compounds. Thus, atomic point charges have been used to estimate reactivity indices, dissociation constants, p...
متن کاملDynamic modeling and nonlinear vibration simulation of piezoelectric micro-beam in self sensing mode of atomic force microscope
Nowadays, atomic force microscope is considered as a useful tool in the determination of intermolecular forces and surface topography with the resolution of nanometers. In this kind of microscope, micro cantilever is considered as the heart of the microscope and is used as a measuring tool. This paper is aimed towards investigating the behavior of a piezoelectric micro cantilever with a triang...
متن کاملEvaluation of net atomic charges and atomic and molecular electrostatic moments through topological analysis of the experimental charge density
The atoms in molecules (AIM) theory may be used to derive atomic charges, atomic volumes and molecular dipole moments from the charge density. The theory is applied to theoretical periodic Hartree-Fock (PHF), density-functional (DFT) and experimental X-ray densities of p-nitroaniline using the program TOPOND and a newly developed program, TOPXD, for topological analysis of densities described b...
متن کاملAtomicChargeCalculator: interactive web-based calculation of atomic charges in large biomolecular complexes and drug-like molecules
BACKGROUND Partial atomic charges are a well-established concept, useful in understanding and modeling the chemical behavior of molecules, from simple compounds, to large biomolecular complexes with many reactive sites. RESULTS This paper introduces AtomicChargeCalculator (ACC), a web-based application for the calculation and analysis of atomic charges which respond to changes in molecular co...
متن کامل