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]

Development of Multistate Density Functional Theory for Photochemistry and Vibrational Dynamics using Quantum Vibration Perturbation Theory

University of Minnesota Ph.D. dissertation. January 2018. Major: Chemistry. Advisor: Jiali Gao. 1 computer file (PDF); xx, 207 pages.This dissertation is contains two separates areas of research. The first three Chapters focus on the development and several proof-of-concepts for multistate density functional theory (MSDFT) regarding excited state chemistry. When performing configuration interaction (CI) on density functional theory (DFT), there is a danger of double-counting with regard to correlation. It is shown that it is possible to remove double counting in a systematic way by combining wave function theory with DFT, and that MSDFT has the correct topology with regard to conical intersection because it fundamentally includes coupling between the excited state densities and the ground state density, which is not true for time-dependent DFT. This was revealed for the dissociation of ammonia, and Jahn-Teller conical intersections. Block localized DFT was used to assemble diabatic states that can be optimized separately and permits the use of chemical intuition by defining the states in a relatively straightforward manner. Finally, the MSDFT formalism was used to optimize spin-multiplet states with the correct degeneracy, which can be difficult in DFT due to the nonlinearity of the current exchange-correlation functionals. The second section of this dissertation regard vibrational dynamics. There is a multitude of methods for computing the vibrational frequency, but very few that simultaneously model anharmonicity and nuclear quantum effects in a manner that is efficient enough for computing frequency trajectories. Quantum vibration perturbation (QVP) theory satisfies all three of these criteria. This is accomplished by utilizing two approximations: (1) A discrete variable representation of the nuclear wave function is used that only requires single point energy calculations to optimize the wave function, (2) Perturbation theory is used to update the wave function across a set of configurations, which circumvents the need to solve the Schrödinger equation. The first application of this model is on hydrochloric acid in minimal solvation shells (water), and acetone bulk solvation dynamics. An implementation strategy is presented that allows for a reference normal mode to be applied across a trajectory. Then QVP is used to probe the condensed phase solvation dynamics of a carbonyl stretch and two silane stretches.Grofe, Adam. (2018). Development of Multistate Density Functional Theory for Photochemistry and Vibrational Dynamics using Quantum Vibration Perturbation Theory. Retrieved from the University Digital Conservancy, https://hdl.handle.net/11299/199079

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

Decoding plasma cell maturation dynamics with BCMA

Plasma cells provide protective antibodies following an infection or vaccination. A network of intrinsic and extrinsic factors fine-tunes the generation of a heterogenous plasma cell pool with varying metabolic requirements, transcriptional profiles and lifespans. Among these, the B cell maturation antigen (BCMA) has been implicated in the APRIL-mediated survival of long-lived plasma cells. To characterize the terminal maturation of plasma cells, we constructed a BCMA reporter mouse (BCMA:Tom) that exclusively labeled antibody-secreting cells and revealed that BCMA:Tom expression varied by IgH isotype and increased with plasma cell maturity. The BCMA reporter, used alongside the Blimp1-GFP reporter, also allowed detailed tracking of plasma cell development and highlighted the importance of the in vivo microenvironment to complete plasma cell maturation. Therefore, the BCMA:Tom reporter mouse provides a valuable tool for tracking plasma cell development and maturation with flow cytometry or advanced imaging techniques, enabling a deeper understanding of the mechanisms regulating plasma cell heterogeneity and longevity

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