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Assessment of the exchange-hole dipole moment dispersion correction for the energy ranking stage of the seventh crystal structure prediction blind test

The seventh blind test of crystal structure prediction (CSP) methods substantially increased the level of complexity of the target compounds relative to the previous tests organized by the Cambridge Crystallographic Data Centre. In this work, the performance of density-functional methods is assessed using numerical atomic orbitals and the exchange-hole dipole moment dispersion correction (XDM) for the energy-ranking phase of the seventh blind test. Overall, excellent performance was seen for the two rigid molecules (XXVII, XXVIII) and for the organic salt (XXXIII). However, for the agrochemical (XXXI) and pharmaceutical (XXXII) targets, the experimental polymorphs were ranked fairly high in energy amongst the provided candidate structures and inclusion of thermal free-energy corrections from the lattice vibrations was found to be essential for compound XXXI. Based on these results, it is proposed that the importance of vibrational free-energy corrections increases with the number of rotatable bonds.




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Quality assessment of the wide-angle detection option planned at the high-intensity/extended Q-range SANS diffractometer KWS-2 combining experiments and McStas simulations

For a reliable characterization of materials and systems featuring multiple structural levels, a broad length scale from a few ångström to hundreds of nanometres must be analyzed and an extended Q range must be covered in X-ray and neutron scattering experiments. For certain samples or effects, it is advantageous to perform such characterization with a single instrument. Neutrons offer the unique advantage of contrast variation and matching by D-labeling, which is of great value in the characterization of natural or synthetic polymers. Some time-of-flight small-angle neutron scattering (TOF-SANS) instruments at neutron spallation sources can cover an extended Q range by using a broad wavelength band and a multitude of detectors. The detectors are arranged to cover a wide range of scattering angles with a resolution that allows both large-scale morphology and crystalline structure to be resolved simultaneously. However, for such analyses, the SANS instruments at steady-state sources operating in conventional monochromatic pinhole mode rely on additional wide-angle neutron scattering (WANS) detectors. The resolution must be tuned via a system of choppers and a TOF data acquisition option to reliably measure the atomic to mesoscale structures. The KWS-2 SANS diffractometer at Jülich Centre for Neutron Science allows the exploration of a wide Q range using conventional pinhole and lens focusing modes and an adjustable resolution Δλ/λ between 2 and 20%. This is achieved through the use of a versatile mechanical velocity selector combined with a variable slit opening and rotation frequency chopper. The installation of WANS detectors planned on the instrument required a detailed analysis of the quality of the data measured over a wide angular range with variable resolution. This article presents an assessment of the WANS performance by comparison with a McStas [Willendrup, Farhi & Lefmann (2004). Physica B, 350, E735–E737] simulation of ideal experimental conditions at the instrument.




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Assessment of U.S. Doctoral Programs Released, Offers Data On More Than 5,000 Programs Nationwide

The National Research Council today released its assessment of U.S. doctoral programs, which includes data on over 5,000 programs in 62 fields at 212 universities nationwide.




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Mid-term Assessment of Astronomy and Astrophysics Decadal Goals – New Report

While scientists have made remarkable advancements in astronomy and astrophysics since the beginning of this decade – notably the first detection of gravitational waves and the discovery of distant Earth-like planets – unforeseen constraints have slowed progress toward reaching some of the priorities and goals outlined in the Academies’ 2010 decadal survey of these disciplines, says a new report from the National Academies of Sciences, Engineering, and Medicine.




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New Guidebook for Educators Outlines Ways to Better Align Student Assessments With New Science Standards

A new book from the National Academies of Sciences, Engineering, and Medicine outlines how educators can develop and adapt student assessments for the classroom that reflect the approach to learning and teaching science described in the Next Generation Science Standards (NGSS) and similar standards.




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ARPA-E Making Progress Toward Achieving Mission, Says New Assessment

The Advanced Research Projects Agency-Energy (ARPA-E) is making progress toward achieving its statutory mission and goals, says a new congressionally mandated report by the National Academies of Sciences, Engineering, and Medicine.




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National Academies’ Gulf Research Program Awards $5.3 Million to Enhance Environmental Restoration Outcomes and Improve Oil Spill Risk Assessment

The Gulf Research Program (GRP) of the National Academies of Sciences, Engineering, and Medicine today announced grant awards for seven new projects totaling $5.3 million.




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National Academies Review of the Draft Fourth National Climate Assessment and Second State of the Carbon Cycle Report

The U.S. Global Change Research Program (USGCRP) asked the National Academies of Sciences, Engineering, and Medicine to review the draft Fourth National Climate Assessment (NCA4) – a congressionally mandated report that evaluates the state of climate science and the broad range of impacts of climate change in the United States every four years – and the draft Second State of the Carbon Cycle Report (SOCCR2) – a report that feeds into the overall assessment process developed by the USGCRP.




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FAA Should Change Its Safety Risk Assessment Approach for Drones to Effectively Integrate Them Into the Nation’s Airspace

Introducing drone operations into the nation’s airspace can provide substantial benefits to society, such as preventing derailments, inspecting cell phone towers, delivering medical devices to patients in cardiac distress, and assisting firefighters, says a new congressionally mandated report by the National Academies of Sciences, Engineering, and Medicine.




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Agencies Responsible for Everglades Restoration Should Conduct Mid Course Assessment Considering Climate Change and Sea-level Rise – New Report

As new evidence about climate change and sea-level rise in South Florida continues to emerge, agencies responsible for the restoration of the Everglades should conduct a mid course assessment that rigorously analyzes scenarios of future change to the region’s ecosystem in its planning, says a new congressionally mandated report by the National Academies of Sciences, Engineering, and Medicine.




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Independent Reviews, Environmental Assessments Needed to Build Trust and Inform DOE NNSA’s Plans if it Proceeds with the Dilution and Disposal Process of Surplus Plutonium

If the dilute and dispose approach for disposing of the surplus plutonium in the Waste Isolation Pilot Plant (WIPP) is fully implemented, the U.S. Department of Energy (DOE) should use two independent review teams to develop public trust in and improve its decisions, says a new interim report by the National Academies of Sciences, Engineering, and Medicine.




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Assessment of Work-Related Functional Abilities Is Important In Disability Determination

Assessments of a person’s ability to function at work provide important information for disability determinations, and many validated tests are available to assess work-related physical and mental functions.




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New Report Evaluates EPAs Ongoing Assessment of Inorganic Arsenic

A new report from the National Academies of Sciences, Engineering and Medicine finds that the U.S. Environmental Protection Agencys (EPA) approach to its ongoing Integrated Risk Information System (IRIS) assessment plan is appropriate for synthesizing the scientific evidence and quantifying estimates of inorganic arsenic toxicity.




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Most Airplanes Could Accommodate People to Travel Seated in a Personal Wheelchair, But Follow-on Safety, Feasibility Assessments Needed

For people who use wheelchairs, air travel comes with many hardships. A new report assesses the feasibility of securing travelers’ personal motorized wheelchairs in the cabin of an airplane as well as the safety and other considerations that must be analyzed.




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New Report Recommends Changes to Handbook for EPA’s Integrated Risk Information System Assessments

The U.S. Environmental Protection Agency (EPA) should make changes to its integrated risk information system (IRIS) assessments handbook to ensure it provides clear operational instructions for those conducting assessments, and transparency regarding the assessment process, says a new report from the National Academies of Sciences, Engineering, and Medicine.




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‘Nation’s Report Card’ Assessment Should Make Changes to Contain Costs, Allow Innovation in Education Testing and Research, Says New Report

The National Assessment of Educational Progress — which produces the “Nation’s Report Card” and other critical education data — should make changes to understand and reduce its costs and open the door to innovation.




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A Full Assessment of the Effectiveness of Gulf Restoration Efforts Will Require Improved Analysis and Coordination, New Report Says

Assessing the success of ecological restoration efforts since the Deepwater Horizon platform explosion and oil spill in 2010 will require continued improvements in data analysis and coordination across the Gulf of Mexico region.




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EPA Should Conduct Ecological Risk Assessment of UV Filters Found in Sunscreen to Understand Their Impact on Aquatic Environments, Says New Report

EPA should conduct an ecological risk assessment of ultraviolet filters used in sunscreens, given the evidence that aquatic ecosystems in the U.S. and possibly endangered species are exposed to these UV filters, and given the importance of these ingredients in skin cancer prevention.




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New Report — Review of the Draft Fifth National Climate Assessment




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Kolhapur civic body to use GIS, AI for property survey & assessment

The Kolhapur Municipal Corporation (KMC) has decided to use Geo-Information System (GIS) to survey the number of properties in the city and also use artificial intelligence (AI) for assessing the size of the multi-storied buildings.




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Machine risk assessments vs. safeguarding assessments

When it comes to accidents, manufacturing ranks second highest of all industries. That comes despite OSHA regulations and American National Standards Institute (ANSI) standards. A key culprit is unguarded hazardous machinery. 




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The vital need to conduct a lead risk assessment now

The cascade of generally well-known catastrophic events associated with lead exposure continue to unfold.




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Why risk assessments are not required by the PWFA

The information in this article demonstrates that risk assessment for pregnant worker concerns has been known globally for decades, even more than a century ago within the U.S.




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The third dimension of risk assessment

Although it seems to make perfect, intuitive sense that people would get hurt when they are doing the most dangerous things, that isn’t what actually happens to more than 95 percent of us. So, what does this mean in terms of the old risk assessment matrix?




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Knee and Ankle Sports Injury Assessment Trainer Named EdTech Breakthrough Awards 2023 Career Readiness Solution of the Year

One-of-a-kind tool created by Realityworks, Inc., offers hands-on practice diagnosing and testing common sports injuries




assessment

Critical Infrastructure Risk Assessment: The Definitive Threat Identification and Threat Reduction Handbook by Ernie Hayden, Selected as the 2021 ASIS Security Industry Book of the Year

Rothstein Publishing Wins 2 Top Books of the Year by ASIS International




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UnderwriteMe collaborates with ExamOne to offer underwriting assessment engine powered by real-time data insights




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MorganHill Launches Comprehensive ISO 27001 Risk Assessment Template to Support ISO/IEC 27001:2022 Certification Process

MorganHill is proud to announce the release of its new ISO 27001 Risk Assessment Template, designed to assist organizations in navigating the complexities of the ISO/IEC 27001:2022 certification process.




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MorganHill Launches ISO 27001 Risk Assessment Template to Simplify ISO 27001 Certification Process

MorganHill is excited to announce the release of its innovative ISO 27001 Risk Assessment Template, designed to streamline the process of achieving ISO 27001 certification for organizations of all sizes.




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MorganHill Unveils ISO 27001 Risk Assessment Template for Instant Download to Streamline Security Risk Management

MorganHill, a pioneering leader in information security solutions, is excited to announce the release of its ISO 27001 Risk Assessment Template, now available for instant download.




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MorganHill Launches ISO 27001 Scoping & Gap Assessment Workbook to Kickstart Organizations' ISO 27001 Journey

MorganHill, a leading provider of information security solutions, proudly announces the release of its new ISO 27001 Scoping & Gap Assessment Workbook, designed to help organizations embark on their journey towards ISO 27001 certification.




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MorganHill Launches Comprehensive ISO 27001 ISMS Certification Scoping & Gap Assessment Workbook

MorganHill, a leading provider of information security solutions, is proud to announce the launch of its new ISO 27001 ISMS Certification Scoping & Gap Assessment Workbook




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Lowe Group introduces PR/Marketing assessment tool for asset managers

The Visibility Grader reveals, helps address website shortcomings




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Fast Guard Service Security Assessments: Protecting Your Business with Expert Insights

Enhancing Business Security with Tailored Assessments to Identify and Address Potential Vulnerabilities




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Cybersecurity Firm Cyberlands.io Democratizes DDoS Assessments Making Digital Businesses Sustainable

Cyberlands.io publishes an open-source DDoS vulnerability checker called Epiphany




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IAVSA (International Association of Voice Stress Analysts) RELEASES 2nd Edition 2024 of the JCAT - JOURNAL OF CREDIBILITY ASSESSMENT TECHNIQUES

IAVSA (International Association of Voice Stress Analysts) Training Firm has released the 2nd Edition 2024 of the JCAT - Journal of Credibility Assessment Techniques as related to the Voice Stress Industry for all users worldwide.




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PrestigePEO sees success with Gradient AI's SAIL, delivering enhanced group health risk assessment and underwriting

PrestigePEO leverages AI-driven insights for informed decision-making and optimal pricing strategies




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WCD Bulletin Explains Self-Insurer Premium Assessment

The Oregon Workers’ Compensation Division on Monday published a bulletin explaining how to calculate self-insured employer premium assessments for the upcoming fiscal year. Self-insureds can choose premium assessments using either a…




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Comp Division Pitches Changes to Assessment Rules

Oregon's Workers' Compensation Division has posted amendments to rules governing the assessment that supports the state's Workers' Benefit Fund. The proposed changes are as follows: Amended Rule 003 includes the effective date for OAR 436-070,…




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No Change in Premium Assessment Rate for 2025

The Oregon Workers' Compensation Division announced that premium assessment rates will remain unchanged in 2025. The division said the premium assessment rate for 2025 will be 9.8%, the same as it…




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Department Accepting Requests for Assessment Refund Through Feb. 24

The Pennsylvania Insurance Department announced that it will accept requests for refunds of 2009 work comp security fund assessments through Feb. 24. A provision in the budget bill lawmakers passed this…




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High Court Holds That Commission Did Not Err in Assessment of Worker's Credibility

Although the Idaho Industrial Commission erred in several credibility findings, the remainder of its determinations finding that an injured worker was not a reliable witness were supported by substantial and…




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Carrier Not Contributing Assessments to Trust Fund Can Still Get Reimbursements

The Massachusetts Appeals Court ruled that an insurance company that was not contributing any assessments to the Workers’ Compensation Trust Fund was still eligible for reimbursement for benefits paid to…




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CLRA: Advanced Lien Rep Test Assessment

This is a test-only course for the CLRA. All CLRA students must complete this test assessment.




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CLR: Lien Rep Test Assessment

This is a test-only course for the CLR. All CLR students must complete this test assessment.




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AMA Guides 5th Edition - Impairment Assessment Certification

If you work with impairment assessments, you must understand the correct use of the AMA Guides to the Evaluation of Permanent Impairment. This is the solution to help you master…




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Assessment Rate to Drop 22%

New York Gov. Kathy Hochul announced that a 22% drop in the workers' compensation assessment rate is projected to save state employers about $191 million in 2025. Effective Jan. 1, the…




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DWC Posts 2025 Health Care Provider Assessment Plan

The Texas Division of Workers’ Compensation will evaluate health care providers on two measures as part of its 2025 performance-based oversight assessment process. The DWC said it will assess providers on…




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PCRB Posts Reminder of Deadline to Request 2009 Assessment Refund

The Pennsylvania Compensation Rating Bureau announced that eligible carriers can request refunds of 2009 work comp security fund assessments through Feb. 24. Gov. Josh Shapiro in July signed HB 2310, a…