scholarly journals The determination of point groups from imprecise molecular geometries

2021 ◽  
Author(s):  
Peter J. Knowles
Keyword(s):  
Symmetry Breaking ◽  
Point Group ◽  
Simple Function ◽  
Coordinate Frame ◽  
New Approach ◽  
Measure Of Symmetry ◽  
Point Groups

AbstractWe present a new approach for the assignment of a point group to a molecule when the structure conforms only approximately to the symmetry. It proceeds by choosing a coordinate frame that minimises a measure of symmetry breaking that is computed efficiently as a simple function of the molecular coordinates and point group specification.

Symmetry breaking in convergent-beam diffraction

1989 ◽  
Vol 47 ◽  
pp. 480-481
Author(s):  
D.J. Eaglesham
Keyword(s):  
Symmetry Breaking ◽  
Point Group ◽  
X Ray Diffraction ◽  
Multiple Diffraction ◽  
Space Groups ◽  
Atomic Displacements ◽  
Small Probe ◽  
Phase Sensitive ◽  
Convergent Beam

Convergent Beam Electron Diffraction is now almost routinely used in the determination of the point- and space-groups of crystalline samples. In addition to its small-probe capability, CBED is also postulated to be more sensitive than X-ray diffraction in determining crystal symmetries. Multiple diffraction is phase-sensitive, so that the distinction between centro- and non-centro-symmetric space groups should be trivial in CBED: in addition, the stronger scattering of electrons may give a general increase in sensitivity to small atomic displacements. However, the sensitivity of CBED symmetry to the crystal point group has rarely been quantified, and CBED is also subject to symmetry-breaking due to local strains and inhomogeneities. The purpose of this paper is to classify the various types of symmetry-breaking, present calculations of the sensitivity, and illustrate symmetry-breaking by surface strains.CBED symmetry determinations usually proceed by determining the diffraction group along various zone axes, and hence finding the point group. The diffraction group can be found using either the intensity distribution in the discs

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 Electron Symmetry Breaking during Attosecond Charge Migration Induced by Laser Pulses: Point Group Analyses for Quantum Dynamics

Symmetry ◽  
2021 ◽  
Vol 13 (2) ◽  
pp. 205
Author(s):  
Dietrich Haase ◽  
Gunter Hermann ◽  
Jörn Manz ◽  
Vincent Pohl ◽  
Jean Christophe Tremblay
Keyword(s):  
Laser Pulse ◽  
Symmetry Breaking ◽  
Electric Fields ◽  
Quantum Dynamics ◽  
Point Group ◽  
Laser Pulses ◽  
Charge Migration ◽  
Laser Control ◽  
The One ◽  
Superposition States

Quantum simulations of the electron dynamics of oriented benzene and Mg-porphyrin driven by short (<10 fs) laser pulses yield electron symmetry breaking during attosecond charge migration. Nuclear motions are negligible on this time domain, i.e., the point group symmetries G = D6h and D4h of the nuclear scaffolds are conserved. At the same time, the symmetries of the one-electron densities are broken, however, to specific subgroups of G for the excited superposition states. These subgroups depend on the polarization and on the electric fields of the laser pulses. They can be determined either by inspection of the symmetry elements of the one-electron density which represents charge migration after the laser pulse, or by a new and more efficient group-theoretical approach. The results agree perfectly with each other. They suggest laser control of symmetry breaking. The choice of the target subgroup is restricted, however, by a new theorem, i.e., it must contain the symmetry group of the time-dependent electronic Hamiltonian of the oriented molecule interacting with the laser pulse(s). This theorem can also be applied to confirm or to falsify complementary suggestions of electron symmetry breaking by laser pulses.

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