Quantitative wave function analysis for excited states of transition metal complexes

The character of an electronically excited state is one of the most important descriptors employed to discuss the photophysics and photochemistry of transition metal complexes. In transition metal complexes, the interaction between the metal and the different ligands gives rise to a rich variety of excited states, including metal-centered, intra-ligand, metal-to-ligand charge transfer, ligand-to-metal charge transfer, and ligand-to-ligand charge transfer states. Most often, these excited states are identified by considering the most important wave function excitation coefficients and inspecting visually the involved orbitals. This procedure is tedious, subjective, and imprecise. Instead, automatic and quantitative techniques for excited-state characterization are desirable. In this contribution we review the concept of charge transfer numbers---as implemented in the TheoDORE package---and show its wide applicability to characterize the excited states of transition metal complexes. Charge transfer numbers are a formal way to analyze an excited state in terms of electron transitions between groups of atoms based only on the well-defined transition density matrix. Its advantages are many: it can be fully automatized for many excited states, is objective and reproducible, and provides quantitative data useful for the discussion of trends or patterns. We also introduce a formalism for spin-orbit-mixed states and a method for statistical analysis of charge transfer numbers. The potential of this technique is demonstrated for a number of prototypical transition metal complexes containing Ir, Ru, and Re. Topics discussed include orbital delocalization between metal and carbonyl ligands, nonradiative decay through metal-centered states, effect of spin-orbit couplings on state character, and comparison among results obtained from different electronic structure methods.Comment: 47 pages, 19 figures, including supporting information (7 pages, 1 figure

Bewertung der Adaptivität von Geschossbauten für den städtischen Raum

Demografische Veränderungen, ein sich wandelnder Arbeitsmarkt und konjunkturelle Schwankungen mit unterschiedlich dominierenden Gewerbezweigen erfordern Gebäude, die sich an verändernde Nutzeranforderungen anpassen können. Zur Erhöhung der Ressourceneffizienz sind Gebäude nicht nur hinsichtlich des Materialeinsatzes und Energieverbrauchs zu optimieren, sondern darüber hinaus für einen langen Nutzungshorizont auszulegen. Um die Anpassungsfähigkeit von Geschossbauten an verschiedene Nutzungsformen bewerten zu können, wurde im Rahmen des Innovationsprogramms „Zukunft Bau“ das Forschungsprojekt „Adaptive Gebäudestrukturen zur Erhöhung der Ressourceneffizienz von Geschossbauten im städtischen Raum“ durchgeführt. Im folgenden Beitrag werden die Motivation zum Forschungsprojekt, eine Übersicht zu wesentlichen Fragestellungen und die Ergebnisse in einer zusammenfassenden Darstellung vorgestellt.Demographic changes, a transforming labour market and economic volatility with different dominant industries require buildings that can adapt to changing user requirements. In order to increase resource efficiency, buildings must not only be optimised in terms of material use and energy consumption, but also designed for a long horizon of use. In order to be able to evaluate the adaptability of multi-storey buildings to different forms of use, the research project “Adaptive building structures to increase the resource efficiency of multi-storey buildings in urban areas” was carried out within the framework of the „Zukunft Bau“ research initiative. In the following article, the motivation for the research project, an overview of the main aspects and the results are presented in a summarising form

Dissertatio Inavguralis Ivridica De Ivreivrando In Litem Pretii Affectionis Figmento Liberato

Altdorf, Univ., Jur. Diss., 1730Qvam Annvente Deo Ter Opt. Max. Avctoritate Et Consensv Magnifici ICtorvm Ordinis Licentia Svmmos In Vtroqve Ivre Honores Ac Privilegia Legitime Capessendi Benigno Ervditorvm Examini Svbiicit Ioannes Laurentivs Dorn Norimbergensis Die XXI. Martii A. MDCXXXAutopsie nach Ex. der ULB Sachsen-AnhaltVorlageform des Erscheinungsvermerks: Altorfii Noricorvm Typis Magni Danielis Meyeri

Effect of temperature during vital gluten adhesive preparation and application on shear-bond strength

If protein-based adhesives are to become a competitive bio-based alternative to synthetic adhesives, the preparation and application methods have to be considerable improved to reduce process time and thereby improve the economy of the adhesive system. The purpose of this study was to investigate the impact of the temperature during preparation and application on the shear-bond strength of an adhesive based on vital gluten for use in wood applications. Vital gluten was used in its natural form and mixed with water of different temperatures (preparation temperature 0 °C or 20 °C), and applied on beech veneer at different temperature (application temperature –10, 20, 60 and 100 °C). Tensile shear-bond strength samples were prepared and tested according to EN 205. The results showed that an increase in veneer temperature during application of the adhesive led to a decrease in the shear-bond strength, but that the preparation temperature of the adhesive had no influence on the strength

Vital gluten for particleboard production : effect of wood-particle moisture on board properties

The growing environmental awareness is leading to an increased interest in the use of bio-based adhesives and proteins such as vital gluten. The purpose of this study was to investigate the influence of the wood-particle moisture content, water application and press time on the internal bond strength, thickness expansion and thickness swelling of particleboards glued with vital gluten. Green and dried wood particles with similar moisture contents were achieved through drying or water addition and were blended with vital gluten powder and pressed for 1 to 3 minutes. The results show that not only the pressing time and moisture content, but also the way of achieving the moisture content has a strong impact on the performance of the boards. At comparable moisture content, never-dried (green) particles with high moisture content in combination with a dry adhesive application produced boards which performed better than boards made of dry particles with water addition to simulate liquid adhesive application.Validerad;2019;Nivå 2;2019-04-12 (johcin)</p

Dissertatio De Rvta Saxonica : Ex Historiis, Et Verbis Fecialivm Envnciata / Qvam ... Præside, Dno. Bvrcardo Gotthelff Struvvio, I.V.D. Ac Histor. Professore, ... Ad D. XIII. Ivnii MDCCV. Pvblicæ Ervditorvm Disqvisitioni Subiiciet, Avctor Et Respondens, M. Io. Christophorvs Dorn, Schlevs. Henneb.

DISSERTATIO DE RVTA SAXONICA : EX HISTORIIS, ET VERBIS FECIALIVM ENVNCIATA / QVAM ... PRÆSIDE, DNO. BVRCARDO GOTTHELFF STRUVVIO, I.V.D. AC HISTOR. PROFESSORE, ... AD D. XIII. IVNII MDCCV. PVBLICÆ ERVDITORVM DISQVISITIONI SUBIICIET, AVCTOR ET RESPONDENS, M. IO. CHRISTOPHORVS DORN, SCHLEVS. HENNEB. Dissertatio De Rvta Saxonica : Ex Historiis, Et Verbis Fecialivm Envnciata / Qvam ... Præside, Dno. Bvrcardo Gotthelff Struvvio, I.V.D. Ac Histor. Professore, ... Ad D. XIII. Ivnii MDCCV. Pvblicæ Ervditorvm Disqvisitioni Subiiciet, Avctor Et Respondens, M. Io. Christophorvs Dorn, Schlevs. Henneb. (1) Titelblatt (1) Widmung (3) Clarissimo Dornio (7) Dissertatio. Sectio Prima - Secunda (9) Dissertatio. Sectio Tertia - Ultima (32

Asia secundum legitimas projectionis stereographicae regulas et juxta recentissimas observationes, et relationes explosis aliorum fabulosis designationibus et narrationibus, adhibitis quoque veterum monumentis et recentiorum itinerariis descripta, et in partes suas methodicas IX divisa

Nimeke- ja tekijätiedot nimiönkehyksissäKartta kuuluu A. E. Nordenskiöldin kokoelmaa

Carte des Indes Orientales dessinée suivant les Observations les plus recentes, dont le principal est tirée des Cartes hydrographiques de Mr. d'Après de Mannevillette / dressée par Mr. Tobie Mayer ; S. Dorn Fc.

Appartient à l’ensemble documentaire : AnvilM

Litaniae Laurentanae ad beatae Virginis, caelique reginae Mariae ...

F. de grav. calc. signats per Klauber CathSign.: [ ]1, A-I8Dos seqüències de paginació: de la 1 a la 56 foliada i de la 57 a la 82 paginad