Toward a new approach for determination of solute's charge distribution to analyze interatomic electrostatic interactions in quantum mechanical/molecular mechanical simulations

2011 ◽  
Vol 32 (14) ◽  
pp. 3092-3104 ◽  
Author(s):  
Kenta Yamada ◽  
Yoshiyuki Koyano ◽  
Takuya Okamoto ◽  
Toshio Asada ◽  
Nobuaki Koga ◽  
...  
Keyword(s):  
Charge Distribution ◽  
Electrostatic Interactions ◽  
Quantum Mechanical ◽  
New Approach

scholarly journals A new application of the quantum mechanical hypervirial theorems technique

2020 ◽  
Vol 9 ◽  
pp. 210
Author(s):  
M. E. Grypeos ◽  
Th. E. Liolios
Keyword(s):  
Wide Class ◽  
Ground State ◽  
State Energy ◽  
Bound State ◽  
Quantum Mechanical ◽  
Bound State Energy ◽  
New Approach ◽  
Analytic Determination ◽  
Gaussian Potential

A new approach is proposed on the basis of the quantum mechanical hypervirial theorems technique for the approximate analytic (or semi-analytic) determination of bound state energy eigenfunctions for quite a wide class of central potentials. The accuracy of the method is tested for the Gaussian potential and is best for the ground state.

The Dudley Lee Case: A new approach to factual causation and its implications for transformative jurisprudence

2017 ◽  
Vol 30 (1) ◽  
pp. 273-289
Author(s):  
Anmari Meerkotter
Keyword(s):  
Case Note ◽  
Constitutional Court ◽  
Recent Contribution ◽  
New Approach ◽  
State Accountability ◽  
The Law ◽  
Transformative Impact ◽  
Constitutional Jurisprudence ◽  
Law Of Delict

The Constitutional Court (CC) judgment of Lee v Minister of Correction Services 2013 2SA 144 (CC) is a recent contribution to transformative constitutional jurisprudence in the field of the law of delict. This matter turned on the issue of factual causation in the context of wrongful and negligent systemic omissions by the state. In this case note, I explore the law relating to this element of delictual liability with specific regard to the traditional test for factual causation – the conditio sine qua non (‘but-for’) test. In particular, I note the problems occasioned by formalistic adherence to this test in the context of systemic state omissions as evidenced by the SCA judgment in the same matter. I also consider the manner in which English courts have addressed this problem. Thereafter, I analyse the CC’s broader approach to the determination of factual causation as one based on common sense and justice. I argue that this approach endorses a break from a formalistic application of the test and constitutes a step towards an approach which resonates with the foundational constitutional values of freedom, dignity and equality. Furthermore, it presents an appropriate solution to the problems associated with factual causation where systemic omissions are concerned. I then consider the transformative impact of the Lee judgment. In particular, I argue that the broader enquiry favoured by the CC facilitates the realisation of constitutionally guaranteed state accountability, and amounts to an extension of the existing norm of accountability jurisprudence. Hence, I contend that the judgment presents a further effort by the Constitutional Court to effect wholesale the constitutionalisation of the law of delict, as well as a vindicatory tool to be used by litigants who have been adversely affected by systemic state omissions.

Automatic Determination of Optimal FIB Operations for Improved Circuit Probing and Fast Reconfiguration

2000 ◽  
Author(s):  
Romain Desplats ◽  
Timothee Dargnies ◽  
Jean-Christophe Courrege ◽  
Philippe Perdu ◽  
Jean-Louis Noullet
Keyword(s):  
Integrated Circuit ◽  
Focused Ion Beam ◽  
Ion Beam ◽  
Semiconductor Devices ◽  
Front Side ◽  
Automatic Determination ◽  
Metal Line ◽  
New Approach ◽  
Metal Layers

Abstract Focused Ion Beam (FIB) tools are widely used for Integrated Circuit (IC) debug and repair. With the increasing density of recent semiconductor devices, FIB operations are increasingly challenged, requiring access through 4 or more metal layers to reach a metal line of interest. In some cases, accessibility from the front side, through these metal layers, is so limited that backside FIB operations appear to be the most appropriate approach. The questions to be resolved before starting frontside or backside FIB operations on a device are: 1. Is it do-able, are the metal lines accessible? 2. What is the optimal positioning (e.g. accessing a metal 2 line is much faster and easier than digging down to a metal 6 line)? (for the backside) 3. What risk, time and cost are involved in FIB operations? In this paper, we will present a new approach, which allows the FIB user or designer to calculate the optimal FIB operation for debug and IC repair. It automatically selects the fastest and easiest milling and deposition FIB operations.

scholarly journals New Method for Analysis of the Temporomandibular Joint Using Cone Beam Computed Tomography

Sensors ◽  
2021 ◽  
Vol 21 (9) ◽  
pp. 3070
Author(s):  
Sebastian Iwaszenko ◽  
Jakub Munk ◽  
Stefan Baron ◽  
Adam Smoliński
Keyword(s):  
Computed Tomography ◽  
Temporomandibular Joint ◽  
Cross Section ◽  
Cone Beam Computed Tomography ◽  
Cone Beam ◽  
Section Plane ◽  
New Approach ◽  
Volume Of Interest ◽  
Gap Width

Modern dentistry commonly uses a variety of imaging methods to support diagnosis and treatment. Among them, cone beam computed tomography (CBCT) is particularly useful in presenting head structures, such as the temporomandibular joint (TMJ). The determination of the morphology of the joint is an important part of the diagnosis as well as the monitoring of the treatment results. It can be accomplished by measurement of the TMJ gap width at three selected places, taken at a specific cross-section. This study presents a new approach to these measurements. First, the CBCT images are denoised using curvilinear methods, and the volume of interest is determined. Then, the orientation of the vertical cross-section plane is computed based on segmented axial sections of the TMJ head. Finally, the cross-section plane is used to determine the standardized locations, at which the width of the gap between condyle and fossa is measured. The elaborated method was tested on selected TMJ CBCT scans with satisfactory results. The proposed solution lays the basis for the development of an autonomous method of TMJ index identification.

scholarly journals New Approach for Correcting Noncovalent Interactions in Semiempirical Quantum Mechanical Methods: The Importance of Multiple-Orientation Sampling

2021 ◽  
Vol 17 (9) ◽  
pp. 5556-5567
Author(s):  
Sergio Pérez-Tabero ◽  
Berta Fernández ◽  
Enrique M. Cabaleiro-Lago ◽  
Emilio Martínez-Núñez ◽  
Saulo A. Vázquez
Keyword(s):  
Noncovalent Interactions ◽  
Quantum Mechanical ◽  
New Approach ◽  
Mechanical Methods

scholarly journals Voltammetric sensor based on long alkyl chain tetraalkylammonium ionic liquids comprising ascorbate anion for determination of nitrite

2021 ◽  
Vol 188 (2) ◽  
Author(s):  
Tomasz Rębiś ◽  
Michał Niemczak ◽  
Patrycja Płócienniczak ◽  
Juliusz Pernak ◽  
Grzegorz Milczarek
Keyword(s):  
Ionic Liquids ◽  
Electrostatic Interactions ◽  
Film Surface ◽  
Modified Electrodes ◽  
Voltammetric Sensor ◽  
Nitrite Oxidation ◽  
Alkyl Chains ◽  
Modified Surface ◽  
Influence Of Ph

AbstractAn electrochemical sensor was fabricated utilizing ionic liquids possessing cations with long alkyl chains such as trimethyl octadecylammonium and behenyl trimethylammonium and ascorbate anion. The ionic liquids were drop-coated onto the electrode. Thin modifying layers were prepared. Cyclic voltammetric investigations revealed electrostatic interactions between the electrochemical probes and the modified surface, proving that a positive charge was established at the film surface. Hence, negatively charged species such as nitrite can be pre-concentrated on the surface of presented modified electrodes. The fabricated electrodes have been used as a voltammetric sensor for nitrite. Due to the electrostatic accumulation properties of long alkyl cation, the assay exhibits a remarkable improvement in the voltammetric response toward nitrite oxidation. The influence of pH on the electrode response was thoroughly investigated, and the mechanism of the electrode was established. The developed sensor showed a linear electrochemical response in the range 1.0–50 μM with a detection limit of 0.1 μM. The electrode revealed good storage stability, reproducibility, and anti-interference ability. The determination of nitrite performed in curing salts brought satisfactory results. Graphical abstract

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