Measuring Intermolecular Excited State Geometry for Favorable Singlet Fission in Tetracene.

Singlet fission (SF) is the process of converting an excited singlet to a pair of excited triplets. Harvesting two charges from a single photon has the potential to increase photovoltaic device efficiencies. Acenes, such as tetracene and pentacene, are model molecules for studying SF.

Compact, portable, automatic sample changer stick for cryostats and closed-cycle refrigerators.

Beamlines are facilities that produce and deliver highly focused and intense beams of radiation, typically x rays, synchrotron radiation, or neutrons, for scientific research purposes. Millions of dollars are spent annually to maintain and operate these scientific beamlines, oftentimes running continuously between cycles. To reduce human intervention and improve productivity, mechanical sample changers are often commissioned for use.

Photochemistry sample sticks for inelastic neutron scattering.

Every material experiences atomic and molecular motions that are generally termed vibrations in gases and liquids or phonons in solid state materials. Optical spectroscopy techniques, such as Raman, infrared absorption spectroscopy, or inelastic neutron scattering (INS), can be used to measure the vibrational/phonon spectrum of ground state materials properties. A variety of optical pump probe spectroscopies enable the measurement of excited states or elucidate photochemical reaction pathways and kinetics.

Elucidating correlated defects in metal organic frameworks using theory-guided inelastic neutron scattering spectroscopy.

Metal organic frameworks (MOFs) that incorporate metal oxide cluster nodes, exemplified by UiO-66, have been widely studied, especially in terms of their deviations from the ideal, defect-free crystalline structures. Although defects such as missing linkers, missing nodes, and the presence of adventitious synthesis-derived node ligands (such as acetates and formates) have been proposed, their exact structures remain unknown. Previously, it was demonstrated that defects are correlated and span multiple unit cells.

Quantitative Hole Mobility Simulation and Validation in Substituted Acenes.

Knowledge of the full phonon spectrum is essential to accurately calculate the dynamic disorder (σ) and hole mobility (μ) in organic semiconductors (OSCs). However, most vibrational spectroscopy techniques under-measure the phonons, thus limiting the phonon validation. Here, we measure and model the full phonon spectrum using multiple spectroscopic techniques and predict μ using σ from only the Γ-point and the full Brillouin zone (FBZ).

The Effect of Varying Occlusal Loading Conditions on Stress Distribution in Roots of Sound and Instrumented Molar Teeth: A Finite Element Analysis.

Introduction: This study aimed to investigate whether the direction of force applied to the occlusal surface influenced the pattern of tensile stresses in roots of sound and root canal-prepared mandibular molar teeth. The effect of obturation forces on the development of apical stress was also investigated. To this end, models were constructed using micro-computed tomographic imaging and investigated using finite element analysis.

Comparing the Expense and Accuracy of Methods to Simulate Atomic Vibrations in Rubrene.

Atomic vibrations can inform about materials properties from hole transport in organic semiconductors to correlated disorder in metal-organic frameworks. Currently, there are several methods for predicting these vibrations using simulations, but the accuracy-efficiency tradeoffs have not been examined in depth. In this study, rubrene is used as a model system to predict atomic vibrational properties using six different simulation methods: density functional theory, density functional tight binding, density functional tight binding with a Chebyshev polynomial-based correction, a trained machine learning model, a pretrained machine learning model called ANI-1, and a classical forcefield model.

Davis Computational Spectroscopy Workflow-From Structure to Spectra.

We describe an automated workflow that connects a series of atomic simulation tools to investigate the relationship between atomic structure, lattice dynamics, materials properties, and inelastic neutron scattering (INS) spectra. Starting from the atomic simulation environment (ASE) as an interface, we demonstrate the use of a selection of calculators, including density functional theory (DFT) and density functional tight binding (DFTB), to optimize the structures and calculate interatomic force constants. We present the use of our workflow to compute the phonon frequencies and eigenvectors, which are required to accurately simulate the INS spectra in crystalline solids like diamond and graphite as well as molecular solids like rubrene.

Computing inelastic neutron scattering spectra from molecular dynamics trajectories.

Inelastic neutron scattering (INS) provides a weighted density of phonon modes. Currently, INS spectra can only be interpreted for perfectly crystalline materials because of high computational cost for electronic simulations. INS has the potential to provide detailed morphological information if sufficiently large volumes and appropriate structural variety are simulated.

Revised guidelines for the endodontic education of dentistry students in Australia and New Zealand (FEBRUARY 2021).

These revised guidelines for contemporary endodontic education in Australia and New Zealand (version 2021) propose the minimum criteria for the training of dentistry students. The document contains a definition of endodontics and a description of the scope of endodontics. It proposes a general outline for education programmes in endodontics as part of general dental practice.

Super-Resolution Photothermal Patterning in Conductive Polymers Enabled by Thermally Activated Solubility.

Doping-induced solubility control (DISC) patterning is a recently developed technique that uses the change in polymer solubility upon doping, along with an optical dedoping process, to achieve high-resolution optical patterning. DISC patterning can produce features smaller than predicted by the diffraction limit; however, no mechanism has been proposed to explain such high resolution. Here, we use diffraction to spatially modulate the light intensity and determine the dissolution rate, revealing a superlinear dependence on light intensity.

Cone beam computed tomography analysis of residual dentin thickness after virtual post placement in the palatal roots of maxillary first molars.

Statement Of Problem: In endodontically treated maxillary first molars, post space preparations in the palatal roots can compromise the residual dentin thickness (RDT) and increase the risk of perforations or root fractures. This can be attributed to the direction of the buccopalatal curvature that cannot be viewed with conventional 2D imaging.

Purpose: The purpose of this clinical study was to investigate the RDT of palatal roots following the placement of digital post analogs of different diameters positioned at various distances from the radiographic apex by using cone beam computed tomography (CBCT).

Anion Exchange Doping: Tuning Equilibrium to Increase Doping Efficiency in Semiconducting Polymers.

High electron affinity (EA) molecules p-type dope low ionization energy (IE) polymers, resulting in an equilibrium doping level based on the energetic driving force (IE-EA), reorganization energy, and dopant concentration. Anion exchange doping (AED) is a process whereby the dopant anion is exchanged with a stable ion from an electrolyte. We show that the AED level can be predicted using an isotherm equilibrium model.

Revised guidelines for educational requirements for specialisation in endodontics in Australia and New Zealand (July 2020).

These revised guidelines developed by the Australian Society of Endodontology Inc. and the Australian and New Zealand Academy of Endodontists for educational requirements for specialisation in endodontics in Australia and New Zealand (version 2020) propose minimum criteria for training specialists in our field. The document contains a definition of endodontics and a description of the scope of endodontics.

Toward Fast Screening of Organic Solar Cell Blends.

The ever increasing library of materials systems developed for organic solar-cells, including highly promising non-fullerene acceptors and new, high-efficiency donor polymers, demands the development of methodologies that i) allow fast screening of a large number of donor:acceptor combinations prior to device fabrication and ii) permit rapid elucidation of how processing affects the final morphology/microstructure of the device active layers. Efficient, fast screening will ensure that important materials combinations are not missed; it will accelerate the technological development of this alternative solar-cell platform toward larger-area production; and it will permit understanding of the structural changes that may occur in the active layer over time. Using the relatively high-efficiency poly[(5,6-difluoro-2,1,3-benzothiadiazol-4,7-diyl)-alt-(3,3'''-di(2-octyldodecyl)-2,2';5',2'';5'',2'''-quaterthiophen-5,5'''-diyl)] (PCE11):phenyl-C61-butyric acid-methyl-ester acceptor (PCBM) blend systems, it is demonstrated that by means of straight-forward thermal analysis, vapor-phase-infiltration imaging, and transient-absorption spectroscopy, various blend compositions and processing methodologies can be rapidly screened, information on promising combinations can be obtained, reliability issues with respect to reproducibility of thin-film formation can be identified, and insights into how processing aids, such as nucleating agents, affect structure formation, can be gained.

Predictive Model of Charge Mobilities in Organic Semiconductor Small Molecules with Force-Matched Potentials.

Charge mobility of crystalline organic semiconductors (OSC) is limited by local dynamic disorder. Recently, the charge mobility for several high mobility OSCs, including TIPS-pentacene, were accurately predicted from a density functional theory (DFT) simulation constrained by the crystal structure and the inelastic neutron scattering spectrum, which provide direct measures of the structure and the dynamic disorder in the length scale and energy range of interest. However, the computational expense required for calculating all of the atomic and molecular forces is prohibitive.

The effect of different sealer removal protocols on the bond strength of AH plus-contaminated dentine to a bulk-fill composite.

The integrity of composite bonding for post-endodontic restorations may be compromised by sealer contamination. This study assessed the effect of different sealer removal regimes on the bond strength of dentine to composite resin. Dentine surfaces were contaminated with AH Plus sealer (Dentsply DeTrey, Konstanz, Germany), followed by removal with either dry cotton pellets, cotton pellets saturated with 95% ethanol, AH Plus cleaner or external surface preparation.

High-Speed Photothermal Patterning of Doped Polymer Films.

Organic semiconductors (OSCs) offer a new avenue to the next-generation electronics, but the lack of a scalable and inexpensive nanoscale patterning/deposition technique still limits their use in electronic applications. Recently, a new lithographic etching technique has been introduced that uses molecular dopants to reduce semiconducting polymer solubility in solvents and a direct-write laser to remove dopants locally, enabling rapid OSC etching with diffraction limited resolution. Previous publications postulated that the reaction that enables patterning is a photochemical reaction between photoexcited dopants with neutral solvent molecules.

The effects of sodium hypochlorite and ethylenediaminetetraacetic acid on the microhardness of Mineral Trioxide Aggregate and TotalFill Bioceramic Putty.

This study aimed to evaluate the effects of 5% NaOCl and 17% EDTA on the Vickers microhardness of Mineral Trioxide Aggregate, MTA Angelus (MTAA), and TotalFill Bioceramic Putty (BCP) after 24 h and 8 days. Twenty-four samples of MTAA and BCP were tested for baseline microhardness at 24 h. They were divided into four subgroups (5% NaOCl or 17% EDTA, 24 h, 5% NaOCl or 17% EDTA at 8 days) and microhardness was evaluated at different time-points.

Assessing the cutting efficiency of different burs on zirconia substrate.

Cutting dental zirconia for endodontic access preparation is difficult. Therefore, this study aimed to determine cutting efficiency of various burs when cutting this material. An air turbine handpiece was used in a customised test rig to cut sintered zirconia specimens, using a conventional blue band diamond, two different zirconia-cutting diamond and a zirconia-cutting tungsten carbide bur.

Double doping of conjugated polymers with monomer molecular dopants.

Molecular doping is a crucial tool for controlling the charge-carrier concentration in organic semiconductors. Each dopant molecule is commonly thought to give rise to only one polaron, leading to a maximum of one donor:acceptor charge-transfer complex and hence an ionization efficiency of 100%. However, this theoretical limit is rarely achieved because of incomplete charge transfer and the presence of unreacted dopant.

An assessment of endodontic treatment completion rate in a University-based student clinic and the factors associated with incomplete treatment.

Incomplete endodontic treatment is potentially a public health issue. The aim of this retrospective study was to evaluate the endodontic treatment completion rate at a University student clinic and to identify the factors associated with completion rates. The records of all patients who commenced an endodontic treatment (code 415) from January 2015 to December 2015 were extracted.

Oral health practices and knowledge among parents and hired caregivers.

Aim: To investigate the oral healthcare practices and knowledge of parents and nannies in Kuwait.

Methods: A cross-sectional interview-based survey was carried out on parents and nannies to explore their demographics, oral health care practices and knowledge. Independent t-test was used to assess differences in practice and knowledge between parents and nannies.

A Limited Field Cone-beam Computed Tomography-based Evaluation of the Mental Foramen, Accessory Mental Foramina, Anterior Loop, Lateral Lingual Foramen, and Lateral Lingual Canal.

Introduction: The aim of this retrospective observational study was to evaluate the cone-beam computed tomographic (CBCT)-based characteristics of the mental foramen (MF), accessory mental foramen (AMF), anterior loop (AL), lateral lingual foramen (LLF), lateral lingual canal (LLC) and to explore any relationships between their characteristics.

Methods: The location and dimension of the MF; the incidence, location, and dimension of the AMF along with its distance to the MF; the presence and dimension of the AL; and the presence, location, angle of entry of the LLF and LLC, and its relation with the mandibular canal (MC) were evaluated in 109 CBCT scans. The data were analyzed descriptively, and associations were tested using the chi-square and analysis of variance tests.

Fractographic Analysis of a Split Tooth Presenting Radiographically as a Horizontal Root Fracture in an Unrestored Mandibular Second Molar.

Introduction: Spontaneously catastrophic fracture of intact unrestored molar teeth is not common. Nevertheless, cracks do occur that progress apically, resulting in the complete splitting of the tooth and root. This report describes a catastrophic fracture that occurred in an unrestored mandibular second molar resulting in a previously unreported combination of a longitudinal and horizontal root fracture, appearing radiographically as a single horizontal root fracture.