Musette

Portrait illustration of Ferde Grofehttps://scholarsjunction.msstate.edu/cht-sheet-music/13793/thumbnail.jp

Daybreak

Contains advertisements and/or short musical examples of pieces being sold by publisher.https://digitalcommons.library.umaine.edu/mmb-vp/6997/thumbnail.jp

Wonderful One

https://digitalcommons.library.umaine.edu/mmb-vp/2770/thumbnail.jp

Source code, input data, and sample output concerning the application of multistate density functional theory to the singdoublet and tripdoublet states of the ethylene cation

© 2019 The Authors This is the data and associated new software required to run multi-state density-functional theory (MSDDFT) calculations by the GAMESS programme. Also, data and software needed to drive GAMESS based on output from the Gaussian-16 package is included. Sample input and output files are included, as well as Perl scripts and Fortran source code. A separate execution of the scripts is required to create the input specifications for each state to be included in the MSDFT, then after GAMESS is run more software is included to calculate the final state energies. The associated basic theory and results are described in “Multistate density functional theory applied with 3 unpaired electrons in 3 orbitals: the singdoublet and tripdoublet states of the ethylene cation” [1]

High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation

Quantum chemical calculations on atomistic systems have evolved into a standard approach to study molecular matter. These calculations often involve a significant amount of manual input and expertise although most of this effort could be automated, which would alleviate the need for expertise in software and hardware accessibility. Here, we present the AutoRXN workflow, an automated workflow for exploratory high-throughput lectronic structure calculations of molecular systems, in which (i) density functional theory methods are exploited to deliver minimum and transition-state structures and corresponding energies and properties, (ii) coupled cluster calculations are then launched for optimized structures to provide more accurate energy and property estimates, and (iii) multi-reference diagnostics are evaluated to back check the coupled cluster results and subject hem to automated multi-configurational calculations for potential multi-configurational cases. All calculations are carried out in a cloud environment and support massive computational campaigns. Key features of all omponents of the AutoRXN workflow are autonomy, stability, and minimum operator interference. We highlight the AutoRXN workflow at the example of an autonomous reaction mechanism exploration of the mode of action of a homogeneous catalyst for the asymmetric reduction of ketones.Comment: 29 pages, 11 figure

Shadows of the past: chances and problems for the Herero in claiming reparations from multinationals for past human rights violations

Magister Legum - LLMThe current situation regarding the accountabilty of transnational corporations, using the lawsuit of the Herero community of Namibia against two German corporations that were involved in the German colonial enterprise that killed approximately 80% of the Herero tribe was explored.South Afric