An implementation of Ewald summation for use in mixed quantum mechanics/molecular mechanics (QM/MM) calculations is presented, which builds upon previous work by others that was limited to semi-empirical electronic structure for the QM region. Unlike previous work, our implementation describes the wave function's periodic images using "ChElPG" atomic charges, which are determined by fitting to ...

Pulsating cone-jets occur in a variety of electrostatic spraying and printing systems. This paper reports an experimental study of the pulsation frequency to reconcile two models based on a choked jet and an oscillating cone, respectively. The two regimes are demarcated by the ratio of the supplied flow rate (Qs) to the minimum flow rate (Qm) required for a steady Taylor cone-jet. When Qs . Qm,...

objective: the aim of this study was to compare the microtensile bond strengths (μ tbs) of three core materials with one lithium disilicate reinforced ceramic using two resin cements. methods: three core materials (nulite f® (biodental technologies), filtek z250® (3m-espe), prettau-anterior® (zirkonzhan, germany)) were prepared as blocks (10×10×4 mm3) according to the manufacturer’s instruction...

This paper describes a company case of the corporate-wide approach to Quality Management (QM) at Sonera Corporation, its fundamental principles, used methodology, and their development over the recent decades. Sonera Corporation (Nasdaq: SNRA, HEX: SRA) is a leading provider of mobile and advanced telecommunications services. Sonera is growing as an operator, as well as a provider of transactio...

Hybrid quantum/molecular mechanics models (QM/MM methods) are widely used in material and molecular simulations when MM do not provide sufficient accuracy but pure QM computationa...

Abstract We present a quantum mechanical (QM) analysis of Bell’s approach to foundations based on his hidden-variable model. claim and try justify that the Bell model contradicts Heinsenberg’s uncertainty Bohr’s complementarity principles. The aim this note is point physical seed aforementioned This postulate : existence indivisible action given by Planck constant h . By contradicting these bas...

Quantum mechanics/molecular mechanics (QM/MM) calculations are widely used embedding techniques to computationally investigate enzyme reactions. In most QM/MM computations, the quantum mechanical region is treated through density functional theory (DFT), which offers best compromise between chemical accuracy and computational cost. Nevertheless, obtain more accurate results, one should resort w...

Purpose – The goal of this research is to provide a model of how service firms respond to their environment by developing both different quality management (QM) practices and organizational learning. Design/methodology/approach – We review the different contributions to the study of the relationship between organizational learning and quality. Based on prior research, we propose a series of hyp...

Various quantum mechanical/molecular mechanical (QM/MM) geometry optimizations starting from an x-ray crystal structure and from the snapshot structures of constrained molecular dynamics (MD) simulations have been performed to characterize two dynamically stable active site structures of phosphodiesterase-5 (PDE5) in solution. The only difference between the two PDE5 structures exists in the ca...

We analyse and evaluate the qualified majority (QM) decision rules for the Council of Ministers of the EU that are included in the Draft Constitution for Europe proposed by the European Convention [5]. We use a method similar to the one we used in [9] for the QM prescriptions made in the Treaty of Nice. Analysis of QM Rules in the Draft Constitution for Europe Proposed by the European Conventio...