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  • Cell & Developmental Biology  (6,449)
  • Computational Chemistry and Molecular Modeling  (2,365)
  • ddc:330
  • 2020-2023  (36)
  • 1990-1994  (8,844)
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Keywords
Language
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Year
  • 1
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    Karlsruhe : Müller | Wuppertal : Wuppertal Institut für Klima, Umwelt, Energie
    Publication Date: 2018-11-19
    Keywords: ddc:330
    Repository Name: Wuppertal Institut für Klima, Umwelt, Energie
    Language: German
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  • 2
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    The Hague : Europ. Environmental Bureau | Wuppertal : Wuppertal Institut für Klima, Umwelt, Energie
    Publication Date: 2016-04-28
    Keywords: ddc:330
    Repository Name: Wuppertal Institut für Klima, Umwelt, Energie
    Language: English
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  • 3
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    Bonn : Economica-Verl. | Wuppertal : Wuppertal Institut für Klima, Umwelt, Energie
    Publication Date: 2014-08-15
    Keywords: ddc:330
    Repository Name: Wuppertal Institut für Klima, Umwelt, Energie
    Language: German
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  • 4
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    Hamburg : Dt. Übersee-Inst. | Wuppertal : Wuppertal Institut für Klima, Umwelt, Energie
    Publication Date: 2016-04-28
    Keywords: ddc:330
    Repository Name: Wuppertal Institut für Klima, Umwelt, Energie
    Language: German
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  • 5
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    Wuppertal : Wuppertal Institut für Klima, Umwelt, Energie
    Publication Date: 2016-04-28
    Keywords: ddc:330
    Repository Name: Wuppertal Institut für Klima, Umwelt, Energie
    Language: German
    Type: contributiontoperiodical , doc-type:contributionToPeriodical
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  • 6
    Publication Date: 2014-08-15
    Keywords: ddc:330
    Repository Name: Wuppertal Institut für Klima, Umwelt, Energie
    Language: German
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  • 7
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    Wuppertal : Wuppertal Institut für Klima, Umwelt, Energie
    Publication Date: 2014-08-15
    Keywords: ddc:330
    Repository Name: Wuppertal Institut für Klima, Umwelt, Energie
    Language: English
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  • 8
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    Wuppertal : Wuppertal Institut für Klima, Umwelt, Energie
    Publication Date: 2018-04-30
    Keywords: ddc:330
    Repository Name: Wuppertal Institut für Klima, Umwelt, Energie
    Language: English
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  • 9
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    Berlin : Duncker & Humblot | Wuppertal : Wuppertal Institut für Klima, Umwelt, Energie
    Publication Date: 2016-04-28
    Keywords: ddc:330
    Repository Name: Wuppertal Institut für Klima, Umwelt, Energie
    Language: German
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  • 10
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    Wuppertal : Wuppertal Institut für Klima, Umwelt, Energie | Wuppertal : Wuppertal Institut für Klima, Umwelt, Energie
    Publication Date: 2014-08-15
    Keywords: ddc:330
    Repository Name: Wuppertal Institut für Klima, Umwelt, Energie
    Language: German
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  • 11
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    Wuppertal : Wuppertal Institut für Klima, Umwelt, Energie | Wuppertal : Wuppertal Institut für Klima, Umwelt, Energie
    Publication Date: 2014-08-15
    Keywords: ddc:330
    Repository Name: Wuppertal Institut für Klima, Umwelt, Energie
    Language: English
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  • 12
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    Marburg : Metropolis-Verl. | Wuppertal : Wuppertal Institut für Klima, Umwelt, Energie
    Publication Date: 2016-04-28
    Keywords: ddc:330
    Repository Name: Wuppertal Institut für Klima, Umwelt, Energie
    Language: German
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  • 13
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    Wuppertal : Wuppertal Institut für Klima, Umwelt, Energie
    Publication Date: 2016-04-28
    Keywords: ddc:330
    Repository Name: Wuppertal Institut für Klima, Umwelt, Energie
    Language: German
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  • 14
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    Wuppertal : Wuppertal Institut für Klima, Umwelt, Energie | Wuppertal : Wuppertal Institut für Klima, Umwelt, Energie
    Publication Date: 2016-04-28
    Keywords: ddc:330
    Repository Name: Wuppertal Institut für Klima, Umwelt, Energie
    Language: German
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  • 15
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    Wuppertal : Wuppertal Institut für Klima, Umwelt, Energie
    Publication Date: 2016-04-28
    Keywords: ddc:330
    Repository Name: Wuppertal Institut für Klima, Umwelt, Energie
    Language: German
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  • 16
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    Ulm : Univ.-Verl. Ulm | Wuppertal : Wuppertal Institut für Klima, Umwelt, Energie
    Publication Date: 2016-04-28
    Keywords: ddc:330
    Repository Name: Wuppertal Institut für Klima, Umwelt, Energie
    Language: German
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  • 17
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    Wuppertal : Wuppertal Institut für Klima, Umwelt, Energie
    Publication Date: 2014-08-15
    Keywords: ddc:330
    Repository Name: Wuppertal Institut für Klima, Umwelt, Energie
    Language: English
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  • 18
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    Heidelberg : Physica-Verl. | Wuppertal : Wuppertal Institut für Klima, Umwelt, Energie
    Publication Date: 2016-04-28
    Keywords: ddc:330
    Repository Name: Wuppertal Institut für Klima, Umwelt, Energie
    Language: German
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  • 19
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    Wien : Ibera-Verl. | Wuppertal : Wuppertal Institut für Klima, Umwelt, Energie
    Publication Date: 2016-04-28
    Keywords: ddc:330
    Repository Name: Wuppertal Institut für Klima, Umwelt, Energie
    Language: German
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  • 20
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    Wuppertal : Wuppertal Institut für Klima, Umwelt, Energie | Wuppertal : Wuppertal Institut für Klima, Umwelt, Energie
    Publication Date: 2016-04-28
    Keywords: ddc:330
    Repository Name: Wuppertal Institut für Klima, Umwelt, Energie
    Language: German
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  • 21
    Publication Date: 2018-04-30
    Keywords: ddc:330
    Repository Name: Wuppertal Institut für Klima, Umwelt, Energie
    Language: German
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  • 22
    Publication Date: 2018-04-30
    Keywords: ddc:330
    Repository Name: Wuppertal Institut für Klima, Umwelt, Energie
    Language: German
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  • 23
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    Essen : Rheinisch-Westfälisches Inst. für Wirtschaftsforschung | Wuppertal : Wuppertal Institut für Klima, Umwelt, Energie
    Publication Date: 2016-04-28
    Keywords: ddc:330
    Repository Name: Wuppertal Institut für Klima, Umwelt, Energie
    Language: German
    Type: report , doc-type:report
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  • 24
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    Bremen : Bremer Tabak-Collegium | Wuppertal : Wuppertal Institut für Klima, Umwelt, Energie
    Publication Date: 2014-08-15
    Keywords: ddc:330
    Repository Name: Wuppertal Institut für Klima, Umwelt, Energie
    Language: German
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  • 25
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    Wuppertal : Wuppertal Institut für Klima, Umwelt, Energie
    Publication Date: 2014-08-15
    Keywords: ddc:330
    Repository Name: Wuppertal Institut für Klima, Umwelt, Energie
    Language: German
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  • 26
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    Wuppertal : Wuppertal Institut für Klima, Umwelt, Energie | Wuppertal : Wuppertal Institut für Klima, Umwelt, Energie
    Publication Date: 2014-08-15
    Keywords: ddc:330
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    Language: German
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  • 27
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    Wuppertal : Wuppertal Institut für Klima, Umwelt, Energie
    Publication Date: 2016-04-28
    Keywords: ddc:330
    Repository Name: Wuppertal Institut für Klima, Umwelt, Energie
    Language: German
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  • 28
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    Wuppertal : Inst. für Ökologische Wirtschaftsforschung | Wuppertal : Wuppertal Institut für Klima, Umwelt, Energie
    Publication Date: 2018-11-19
    Keywords: ddc:330
    Repository Name: Wuppertal Institut für Klima, Umwelt, Energie
    Language: German
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  • 29
    Publication Date: 2022-03-07
    Description: Industrial demand response can play an important part in balancing the intermittent production from a growing share of renewable energies in electricity markets. This paper analyses the role of aggregators - intermediaries between participants and power markets - in facilitating industrial demand response. Based on the results from semi-structured interviews with German demand response aggregators, as well as a wider stakeholder online survey, we examine the role of aggregators in overcoming barriers to industrial demand response. We find that a central role for aggregators is to raise awareness for the potentials of demand response, as well as to support implementation by engaging key actors in industrial companies. Moreover, we develop a taxonomy that helps analyse how the different functional roles of aggregators create economic value. We find that there is considerable heterogeneity in the kind of services that aggregators offer, many of which do create significant economic value. However, some of the functional roles that aggregators currently fill may become obsolete once market barriers to demand response are reduced or knowledge on demand response becomes more diffused.
    Keywords: ddc:330
    Repository Name: Wuppertal Institut für Klima, Umwelt, Energie
    Language: English
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  • 30
    Publication Date: 2022-04-25
    Description: In den vergangenen zwei Jahren hat sich die Welt verändert und vermehrt beherrschen Krisen das Bild. Jahrzehntelange Gewissheiten gelten nicht mehr, Risiken und Unsicherheiten nehmen zu, die Herausforderungen werden immer komplexer und erfordern gleichzeitig immer schnelleres und konsequenteres Handeln.
    Keywords: ddc:330
    Repository Name: Wuppertal Institut für Klima, Umwelt, Energie
    Language: German
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  • 31
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    Berlin : Birkhäuser | Wuppertal : Wuppertal Institut für Klima, Umwelt, Energie
    Publication Date: 2018-11-19
    Description: Wir haben zwanzig Jahre Umweltpolitik betrieben, haben nach Nanogrammen von Giften gejagt und Schadstoffemissionen reduziert. Vielleicht ist die Umwelt dadurch etwas sauberer geworden, aber dennoch drohen unserer Ökosphäre immer größere Katastrophen. Was machen wir falsch? Jeder Verbrauch, sei es von Rohstoffen, sei es von Energie, zieht unweigerlich ein Stück veränderte Umwelt nach sich. Und wir verbrauchen Megatonnen. Friedrich Schmidt-Bleek hat ein ökologisches Maß entwickelt, das erstmals den Verbrauch umfassend bestimmen kann. Dieses Maß - MIPS für Material Intensität Pro Serviceeinheit - ermöglicht es, die Umweltbelastung von Prozessen, Produkten und Leistungen zu ermitteln und miteinander zu vergleichen. Wollen wir dauerhaft unsere Ökosphäre retten, müssen wir in recht kurzer Zeit dass Ziel "Faktor 10" erreichen: also Reduzierung allen Verbrauchs auf den zehnten Teil - bei gleichbleibendem Wohlstand. Der Autor zeigt praxisnahe Wege, an dieses Ziel zu gelangen. Wir müssen nicht einfach den Gürtel enger schnallen, sondern wir müssen lernen, mit den zur Verfügung stehenden Ressourcen rationaler und effektiver umzugehen. Es ist durchaus üblich, Wohlstand zu schaffen - für alle Menschen.
    Keywords: ddc:330
    Repository Name: Wuppertal Institut für Klima, Umwelt, Energie
    Language: German
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  • 32
    Publication Date: 2018-11-19
    Keywords: ddc:330
    Repository Name: Wuppertal Institut für Klima, Umwelt, Energie
    Language: German
    Type: doctoralthesis , doc-type:doctoralThesis
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  • 33
    Publication Date: 2022-02-18
    Description: The study sheds light on the background of the prevention of plastic waste from packaging and disposable products by explaining the need for action, the environmental impacts and risks to human health. Experiences of the members of the PREVENT Waste Alliance and their partners in the prevention of plastic waste by multi-actor partnerships are presented by means of 17 best practice examples. Finally, the study gives recommendations for the reduction of plastic waste and the further work of the PREVENT Waste Alliance. These include success factors for waste prevention, necessary next steps and conclusions regarding the necessary political framework conditions.
    Keywords: ddc:330
    Repository Name: Wuppertal Institut für Klima, Umwelt, Energie
    Language: English
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  • 34
    Publication Date: 2022-02-18
    Keywords: ddc:330
    Repository Name: Wuppertal Institut für Klima, Umwelt, Energie
    Language: English
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  • 35
    Publication Date: 2022-02-18
    Description: Die GLS Bank finanziert gezielt nachhaltige Projekte und Unternehmen in den Bereichen erneuerbare Energien, nachhaltige Wirtschaft, Ernährung, Wohnen, Bildung & Kultur, Soziales & Gesundheit. Eine zentrale Herausforderung ist es, die Nachhaltigkeitswirkung der Finanz- und Anlagestrategie robust zu quantifizieren und transparent darzustellen. Die GLS Bank hat sich zum Ziel gesetzt, die hierfür notwendigen Methoden und Daten zur Bewertung der Nachhaltigkeitswirkungen ihres Finanz- und Anlagenportfolios schrittweise weiterzuentwickeln, um eine richtungssichere Portfoliosteuerung und Kundenbetreuung zu unterstützen. Ziel des Projektes ist zunächst, das Emissionsgeschehen der finanzierten Wertschöpfungskette abzubilden (Scope 3), aber auch die eingesparten Emissionen als einen Beitrag zum Klimaschutz zu bewerten (Scope 4). Es werden die Scope 3 Emissionen der GLS Bank in den folgenden Finanz- und Anlagebereichen für das Berichtsjahr 2019 bilanziert: 1. Aktien- und Klimafonds; 2. Kredite; 3. Unternehmensbeteiligung. Scope 4 Emissionen werden in Form vermiedener Emissionen (Carbon Handprint) dabei ausschließlich für Bereiche bilanziert, in denen THG-Reduktionspotentiale richtungssicher abgeschätzt werden können. Im vorliegenden Bericht wird der Untersuchungsrahmen, die vom Wuppertal Institut entwickelte Methodik sowie Lösungsstrategien für die Überbrückung geringer Datenqualität/-verfügbarkeit beschrieben. Die Robustheit der Ergebnisse wird durch Prüfungsmethoden reflektiert und dem Leser somit eine Interpretationsunterstützung gegeben. In einem Ausblick werden Weiterentwicklungsbedarfe und -möglichkeiten skizziert, um schrittweise eine zunehmend robuste und wissenschaftliche fundierte Methodik und Datengrundlage zur Bewertung der Klimawirkung sowie weiterer Nachhaltigkeitswirkungen des Finanz- und Anlageportfolios der GLS Bank in Zusammenarbeit mit relevanten Stakeholdern zu etablieren.
    Keywords: ddc:330
    Repository Name: Wuppertal Institut für Klima, Umwelt, Energie
    Language: German
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  • 36
    Publication Date: 2022-02-18
    Description: Damit sich die weltweit zunehmend ambitionierten Klimaschutzziele erreichen lassen, müssen auch im Industriesektor weitgehende Emissionsreduktionen innerhalb weniger Jahrzehnte realisiert werden. Expertinnen und Experten sind sich einig, dass dies nicht ohne den Umstieg von fossilen auf erneuerbare Energieträger und Rohmaterialien - sogenannte Feedstocks - umsetzbar ist. Im Zuge der verstärkten Nutzung dieser grünen Energieträger ist denkbar, dass sich deren Verfügbarkeit und Kosten zu immer wichtigeren Standortfaktoren für die Produktion industrieller Güter entwickeln werden. Dies könnte dazu führen, dass zukünftig Standorte mit kostengünstiger Verfügbarkeit von erneuerbaren Energien attraktiver gegenüber anderen Standorten werden und es dann zu Standortverlagerungen kommt - insbesondere im Bereich der energieintensiven Industrie. In dem vorliegenden Artikel greifen die Autoren diese möglichen Verlagerungen industrieller Produktion auf. In diesem Zusammenhang führen sie auch den Begriff "Renewables Pull" ein. Die in bestimmten Regionen der Welt kostengünstig und in großen Mengen verfügbaren erneuerbaren Energien könnten nach Ansicht der Autoren künftig eine Sogwirkung auslösen und bestimmte Teile der industriellen Produktion anziehen - auch Pull-Effekt genannt.
    Keywords: ddc:330
    Repository Name: Wuppertal Institut für Klima, Umwelt, Energie
    Language: German
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  • 37
    Publication Date: 2022-02-18
    Description: The transition from today's "take, make, waste" economic paradigm to a circular economy requires a joint effort from actors on all levels: governments, business, and civil society. While companies are among the drivers of the circular transformation, they find it hard to achieve a circular economy on their own. Hence, cross-industry collaboration is one of the imperatives for scaling a circular economy. Against this background, econsense, together with Accenture and the Wuppertal Institute, launched its study "Germany's Transition to a Circular Economy - How to Unlock the Potential of Cross-Industry Collaboration". Based on a survey and expert interviews within the econsense community, the study finds that companies are yet to unlock the full potential of cross-industry collaboration. While two thirds of analysed industry collaborations have a high potential for scaling the circular economy, only 43 per cent of those already show a high degree of interaction. The study provides concrete guidance for companies to get started with circularity and identify the right partners for cross-industry collaboration. Specifically, the report recommends companies: 1) Understand what circularity is about and map it on their own operations and processes. 2) Understand the different circular business models and identify the ones relevant to each business. 3) Discover areas where collaboration can help to create the needed foundation and to execute circular actions.
    Keywords: ddc:330
    Repository Name: Wuppertal Institut für Klima, Umwelt, Energie
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  • 38
    Publication Date: 2022-02-18
    Description: Digitalisation is taking place at a fast pace in all European countries and it is transforming the economies, societies, communication, jobs and the necessary skills for the workplace and everyday life. The Covid-19 pandemic is also accelerating digitalisation at many levels. To address the great challenges resulting from this, the European Commission has launched the Green Deal, a long-term transformation strategy towards an innovative and sustainable society. Three important initiatives under the Green Deal are the New Circular Economy Action Plan, the Biodiversity Strategy for 2030 and the Zero Pollution Action Plan. The various strategies and action plans draw up a large portfolio of measures, instruments and milestones that are always linked to digital technologies. Ideally, these are eco-innovative and sustainable and contribute to improving living conditions in Europe. The EIO Biennial Report 2020, which looks at a different topic every two years, considers digitalisation a major opportunity to accelerate the transition to a circular Europe. In the current report, the authors provide an overview of eco-innovation trends, illustrated by digital technology and policy practices that can further drive the circular economy.
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    Repository Name: Wuppertal Institut für Klima, Umwelt, Energie
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  • 39
    Publication Date: 2022-02-18
    Description: Auf dem Weg zu einer ressourceneffizienten Gesellschaft bedarf es richtiger Rahmenbedingungen, Informationen und Handlungsalternativen. Eine Möglichkeit, diese Voraussetzungen zu schaffen, ist ein kommunales Zero-Waste-Konzept. Zero Waste lässt sich übersetzen mit "Null Abfall, null Verschwendung" und verfolgt das Ziel, möglichst wenig Abfall zu produzieren sowie effizient und sparsam mit Ressourcen umzugehen. Ein solches Konzept wie in Kiel ist die Basis für eine Zertifizierung als Zero Waste City, eine Auszeichnung, die der europäische Verein Zero Waste Europe vergibt. 2007 wurde die italienische Gemeinde Capannori zur ersten Zero Waste City in Europa erklärt, seitdem sind knapp 400 europäische Gemeinden dieser Bewegung gefolgt.
    Keywords: ddc:330
    Repository Name: Wuppertal Institut für Klima, Umwelt, Energie
    Language: German
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  • 40
    Publication Date: 2022-02-18
    Description: Die beiden mächtigsten Energiekonzerne in Deutschland fusionieren wechselseitig ihre Geschäftsfelder. Das Ergebnis wird eine bisher nie dagewesene Marktbeherrschung im Energiesektor darstellen. Die beiden Autoren beleuchten den Deal und kritisieren die Untätigkeit sämtlicher Aufsichtsbehörden.
    Keywords: ddc:330
    Repository Name: Wuppertal Institut für Klima, Umwelt, Energie
    Language: German
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  • 41
    Publication Date: 2022-02-18
    Description: Prepaid-Stromzähler sind in Deutschland noch selten, bieten jedoch zukünftig einen interessanten Markt. Vor allem kleinere Anbieter, aber auch erste Regionalversorger kombinieren die Megatrends Digitalisierung und Energiewende und kreieren daraus neue Dienstleistungen. Zusammen mit IT-Firmen entwickeln sie daraus neue Geschäftsideen, die auch hinsichtlich sozialer Aspekte hohen Anforderungen genügen. Der Rollout von Smart Metering-Lösungen eröffnet zukünftig noch größere Chancen, durch Echtzeit-Datenerfassung den Energieverbrauch und damit auch Einsparpotenziale transparent zu machen. Hochaufgelöste Daten ermöglichen innovative Dienstleistungen und bringen die Kundenbeziehung auf eine neue Ebene.
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  • 42
    Publication Date: 2022-02-18
    Description: Öffentliche Mittel für die Unterstützung von Unternehmen sollten bestenfalls so eingesetzt werden, dass sie eine möglichst große, nachhaltige Wirkung haben und mit einem gesellschaftlichen Nutzen verbunden sind. Das kann unmittelbar erfolgen, in dem die konkrete Förderung an bestimmte Vorgaben gebunden wird, wie etwa den Ausbau von zukunftsfähigen Infrastrukturen. Es besteht jedoch auch die Möglichkeit, die Risikoabsicherung von Unternehmen - beispielsweise über Bürgschaften oder andere geeignete Finanzierungskonditionen - an der Nachhaltigkeitsperformance der Unternehmen auszurichten. Der vorliegende vierstufige Leitfaden, den der WWF Deutschland und das Wuppertal Institut entwickelt haben, dient als Grundlage für die zielorientiertere Vergabe von Mitteln und deren praktische Umsetzung. Er baut auf der von der Europäischen Union entwickelten "Taxonomie" für nachhaltige Investitionen auf. Darin enthalten sind Grenzwerte, welche die Nachhaltigkeitsperformance wirtschaftlicher Aktivitäten definieren. Auf diese Weise lässt sich filtern, ob ein wirtschaftliches Vorhaben zukunftsfähig ist. Hierbei unterstützt der "Entscheidungsbaum" des Leitfadens die Anwendung der EU-Taxonomie als Regelwerk.
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  • 43
    Publication Date: 2022-02-18
    Description: Mehr als sechs Millionen Tonnen Kunststoffabfälle fallen in Deutschland jährlich an, nur etwas weniger als die Hälfte kann werk- und rohstofflich genutzt werden, der Rest wird verbrannt. Gerade gemischte Kunststoffarten erschweren das Recycling. Hier bietet sich das chemische Recycling (Pyrolyse) an. Bei diesem Verfahren werden die Stoffe durch hohe Temperaturen zersetzt und in kleinere Moleküle aufgespalten. Diese lassen sich im Sinne der Kreislaufwirtschaft in neue Kunststoffe oder chemische Grundstoffe überführen. Die Schätzungen gehen von bis zu zwei Millionen Tonnen Kunststoffabfall jährlich aus, der auf diese Weise wiederverwendet werden könnte. Das vorliegende Diskussionspapier zeigt, dass Pyrolyse von gemischten Kunststoffabfällen die chemische Industrie sowie die Abfallwirtschaft klimafreundlicher gestalten kann. Im Papier geht das Autorenteam auf die Potenziale und Entwicklungsperspektiven für Nordrhein-Westfalen ein mit dem Ziel, wissenschaftliche Grundlagen für Investitionsentscheidungen und Projektentwicklung im Sinne der Kreislaufwirtschaft zu schaffen.
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  • 44
    Publication Date: 2022-02-04
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  • 45
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    Publication Date: 2022-02-04
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  • 46
    Publication Date: 2022-02-18
    Description: Diese Kurzstudie ist Teil des Verbundvorhabens "Circular Economy als Innovationsmotor für eine klimaneutrale und ressourceneffiziente Wirtschaft (CEWI)" der Stiftung 2°, dem WWF Deutschland und dem Wuppertal Institut und hat zum Ziel, die Potenziale des Gebäudesektors und der dazugehörigen Wertschöpfung im Hinblick auf die Umsetzung von zirkulären Ansätzen zu analysieren und den Beitrag zur Ressourceneinsparung und dem Klimaschutz zu bewerten. Das Ergebnis dieser Kurzstudie leitet sich aus einem intensiven Bewertungsprozess verschiedener Maßnahmen-Cluster ab und besteht aus sechs Handlungsfeldern, die ein Potenzial für den Ausbau von Klimaneutralität und Ressourceneffizienz im Gebäudesektor aufweisen. Diese Handlungsfelder bilden die Grundlage für den weiteren Projektverlauf von CEWI, in dem Industrieakteure in Workshops gemeinsam Pilotprojekte modellieren werden.
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  • 47
    Publication Date: 2022-02-18
    Description: Diese Kurzstudie ist Teil des Verbundvorhabens "Circular Economy als Innovationsmotor für eine klimaneutrale und ressourceneffiziente Wirtschaft (CEWI)" der Stiftung 2°, dem WWF Deutschland und dem Wuppertal Institut und hat zum Ziel, die Potenziale des Automobilsektors und der dazugehörigen Wertschöpfung im Hinblick auf die Umsetzung von zirkulären Ansätzen zu analysieren und den Beitrag zur Ressourceneinsparung und dem Klimaschutz zu bewerten. Das Ergebnis dieser Kurzstudie leitet sich aus einem intensiven Bewertungsprozess verschiedener Maßnahmen-Cluster ab und besteht aus sechs Handlungsfeldern, die ein Potenzial für den Ausbau von Klimaneutralität und Ressourceneffizienz im Automobilsektor aufweisen. Diese Handlungsfelder bilden die Grundlage für den weiteren Projektverlauf von CEWI, in dem Akteure aus der Praxis in Workshops gemeinsam Pilotprojekte modellieren werden.
    Keywords: ddc:330
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  • 48
    Publication Date: 2022-02-18
    Description: Die Wirtschaftsförderung Region Stuttgart GmbH (WRS) unterstützt die Transformation der Region Stuttgart in Richtung Nachhaltigkeit und sieht die Bioökonomie als eine wichtige Strategie zu diesem Zweck. Die WRS hat das Wuppertal Institut mit dieser Kurzstudie mit dem Fokus auf die industrielle Bioökonomie beauftragt, um eine Informationsgrundlage für die Spezifikation weiterer Aktivitäten der WRS im Kontext der Bioökonomie zu schaffen. Die Studie gibt einen Überblick über definitorische Ansätze und Diskurslinien der Bioökonomie. Sie fasst Einschätzungen des deutschen Bioökonomierates zu Marktpotenzialen der Bioökonomie in verschiedenen Branchen zusammen, die u.a. für Automobil, Biotechnologie und IKT als gut eingeschätzt werden. Anschließend umreißt die Studie die Innovationsansätze Biomimikry und Biointelligenz. Für den Ansatz Biointelligenz zur biologischen Transformation der industriellen Wertschöpfung werden die in Studien von Dritten identifizierten Marktpotenziale der Biointelligenz zusammengefasst, u.a. in den Bereichen Unterstützungssysteme, Produktionssysteme/-technologien und Baumaterialien. Darüber hinaus stellt die Studie Schnittstellen relevanter Landesstrategien in Baden-Württemberg zu Bioökonomiethemen dar, die synergetisch genutzt werden könnten. Ergänzend gibt die Studie einen Überblick über die Akteurslandschaft in Baden-Württemberg. Der Überblick basiert insbesondere auf dem Bioökonomie Kompetenzatlas wissenschaftlicher Akteure, der von der Landeskoordinierungsstelle an der Universität Hohenheim herausgegeben wird, sowie einer Akteursanalyse aus dem Projekt "Bioökonomie in Baden-Württemberg", das am KIT durch das ITAS durchgeführt wurde und durch die BIOPRO Baden-Württemberg GmbH unterstützt wurde. Auf Basis dieser Informationssammlung entwirft die Studie weiterführende Fragen in Bezug auf mögliche weitere Aktivitäten der WRS im Kontext der Bioökonomie, u.a. die mögliche Nutzung von Innovationsansätzen aus dem Bereich der Living Lab und Reallaborforschung.
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  • 49
    Publication Date: 2022-02-23
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  • 50
    Publication Date: 2022-02-23
    Keywords: ddc:330
    Repository Name: Wuppertal Institut für Klima, Umwelt, Energie
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  • 51
    Publication Date: 2022-02-23
    Description: Two thirds of today's world trade is based on global value chains and supply networks. Purely regional supply chains have become less important in recent decades. The effects of these globalised structures are manifold. On the one hand, they promote employment and generate prosperity. On the other hand, they are beset by extreme social, ecological and economic imbalances. The COVID-19 pandemic has demonstrated the fragility of existing supply chain systems. The lockdown continues to disrupt complex supply chains and many problems of existing production and consumption continue to worsen. COVID-19 is one example of the crises that can shake globally networked supply chains in the short term. Other crises, such as climate change, develop more insidiously and are less immediately recognisable. Different as they are, such crises have one thing in common: they highlight the vulnerability of global social and economic structures and illustrate the impact of global trade on the regions and people of the world. This is precisely where global sustainability strategy comes in - it aims to fundamentally reduce differences and inequalities in opportunities and quality of life. The COVID-19 pandemic has forced the entire world into upheaval, creating an opportunity to make sustainability a central political resilience strategy. In the wake of the Corona pandemic, the discussion about resilient communities has flared up. In order to guarantee supply in the face of such crises, these should be more strongly regional and circular in their economic approach and global and sustainable in their perspective. The aim should be sustainable, transparent, non-exploitative supply chains that guarantee the security of supply to cover basic needs and public services despite sudden changes and crises. This discussion paper draws a future scenario of globally cooperative, circular regional economies that fundamentally reduce global inequalities in opportunities and quality of life, while at the same time permanently preserving the natural foundations of life.
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  • 52
    Publication Date: 2022-02-23
    Description: Seitdem Einweg-Plastikartikel wie Kunststofftüten und Strohhalme verboten wurden, sind Straßen und Strände sauberer geworden. Zudem wurde auch die öffentliche Diskussion über nachhaltigen Konsum intensiviert. Die Gesamtmenge an Kunststoff-Abfällen ließ sich mit "Plastikverboten" hingegen nicht signifikant reduzieren. Zu diesem Ergebnis kommt der vorliegende Polyproblem-Report der gemeinnützigen Röchling Stiftung und des Beratungshauses Wider Sense in Zusammenarbeit mit dem Wuppertal Institut. Die Autor*innen haben die Wirkung staatlicher Verbote von Einweg-Plastikprodukten unter die Lupe genommen und die Erfahrungen aus Deutschland, Kenia und Kalifornien analysiert.
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  • 53
    Publication Date: 2022-01-26
    Description: Within the Shaping Digitalisation project, we aim to highlight and discuss the opportunities that digitalisation can bring to Germany. In particular, we are discussing three stand-out areas where action is most needed to achieve ecological transformation: mobility, the circular economy, and agriculture and food. This report addresses the second area in need of action. Up until now, discussions on the circular economy have been limited to recycling and the re-use of materials. We must expand the scope of these discussions to include new, resource-efficient business models and the comprehensive transformation of value chains and industrial structures. Our analysis has found that digitalisation is indispensable for this transformation if used properly. We hope this report will provide the impetus needed to kick-start a climate- and resource-friendly industrial transformation in Germany. Here, we have incorporated the findings of our interdisciplinary workshop on "Shaping the Digital-Ecological Industrial Transformation - Business Models and Political Framework Conditions for Climate and Resource Protection" that was attended by experts from international research institutes, civil organizations, public authorities, and private companies.
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  • 54
    Publication Date: 2022-10-10
    Description: The introduction of a Digital Product Passport (DPP) is an opportunity to create a system that can store and share all relevant information throughout a product's life cycle. This would provide industry stakeholders, businesses, public authorities and consumers with a better understanding of the materials used in the product as well as their embodied environmental impact. With the COVID-19 pandemic, the Russian invasion of Ukraine and the cost-of-living crisis, now is a critical moment to transform our economic and business models, while also addressing the huge scale of material emissions. DPPs can be a pivotal policy instrument in this goal. Furthermore, DPPs can accelerate the twin green and digital transitions as part of EU efforts to deliver positive climate action and sustainable economies. In 2020, the European Commission (EC) adopted a new Circular Economy Action Plan (CEAP), which emphasised the need for circular economy initiatives to consider the entire life cycle of products, from the production of basic materials to end-of-life disposal. The Circular Economy Package published in March 2022 includes a proposal for an Ecodesign for Sustainable Products Regulation (ESPR), which builds upon the Ecodesign Directive that covers energy-related products. A DPP will form a key regulatory element of the ESPR by enhancing the traceability of products and their components. This will provide consumers and manufacturers with the information needed to make better informed choices by taking their environmental impact into consideration. As discussed in the report, there is widespread agreement amongst business leaders that a well-designed DPP could have both short- and longer-term benefits, improving access to reliable and comparable product sustainability information for businesses, consumers and policymakers. A well-designed DPP can unify information, making it more readily accessible to all actors in the supply chain. This will support businesses to ensure an effective transformation towards a decarbonised industry. It could also create incentives for companies to make their products more sustainable, as improving access to reliable and consistent information across supply chains will make it easier for customers to make comparisons.
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  • 55
    Publication Date: 2022-10-07
    Keywords: ddc:330
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  • 56
    Publication Date: 2022-10-24
    Description: Die Dekarbonisierung der Mietwohnungsbestände ist zwingende Voraussetzung für die Einhaltung deutscher Klimaschutzziele. Hierzu ist eine schnelle und deutliche Verbesserung der Energieeffizienz unabdinglich. Aber: funktioniert der Markt für Energieeffizienz bei Mietwohnungen? Eine empirische Untersuchung auf dem Wuppertaler Mietwohnungsmarkt gibt Antworten darauf. Um die Sanierungsrate signifikant zu steigern, etwa durch eine höhere Zahlungsbereitschaft für Energieeffizienz, braucht es sowohl für Vermieter als auch für Mieter verbesserte Rahmenbedingungen.
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  • 57
    Publication Date: 2022-10-24
    Description: A main goal of this study - which also functions as deliverable 210078-D07 of the Circular Economy Beacons (CEB) project - is to evaluate currently available frameworks that measure and operationalise Circular Economy (CE), with a particular focus on the urban context. The regional focus lies on the Western Balkan region, which is at the centre of the project. Such "Urban Circularity Hotspot Frameworks" (UCHF) aim at providing decision support for policy makers, companies, citizens etc. regarding the transition to CE within cities. Based on the analysis of different frameworks, suggestions are derived regarding UCHF suitable for the specific characteristics of Western Balkan municipalities, i.e. a Circular Economy Beacons Urban Circularity Hotspot Framework (CEB-UCHF) ready for short-term implementation.
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  • 58
    Publication Date: 2022-10-24
    Description: Circular economy seems a vital enabler for sustainable use of natural resources which is also important for achieving the 2030 agenda for sustainable development goals. Therefore, a special session addressing issues of "sustainable solutions and remarkable practices in circular economy focusing materials downstream" was held at the 16th International Conference on Waste Management and Technology, where researchers and attendees worldwide were convened to share their experiences and visions. Presentations focusing on many key points such as new strategies, innovative technologies, management methods, and practical cases were discussed during the session. Accordingly, this article compiled all these distinctive presentations and gave insights into the pathway of circular economy towards the sustainable development goals. We summarized that the transition to circular economy can keep the value of resources and products at a high level and minimize waste production; the focus of governmental policies and plans with the involvement of public-private-partnership on 3Rs (reduce, reuse, and recycle) helps to improve the use of natural resources and take a step ahead to approach or achieve the sustainability.
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  • 59
    Publication Date: 2022-10-24
    Description: In Germany, the number of renewable energy prosumers has increased rapidly since 2000. However, the development of prosumers has faced and will continue to face various economic, social, and technological challenges, which have triggered the emergence of a number of innovative business models (BM). This paper enriches the empirical basis for prosumer-oriented BMs by investigating two BM innovations in Germany (P2P electricity trading and aggregation of small-size prosumers) drawing on business model and socio-technical transition theories. A mix of qualitative data collection methods, including document analysis and semi-structured expert interviews, was applied. We found that while both BMs can potentially address the challenges associated with renewable energy prosumer development in Germany, small-scale prosumers’ participation in both BMs has been limited so far. We identified various internal and external drivers and barriers for scaling up these BMs for prosumer development in Germany. Despite these barriers, both aggregation and centralized P2P targeting prosumers may potentially be also taken up by incumbent market actors such as utilities. Decentralized P2P on the other hand still faces significant internal and external barriers for upscaling. Based on the analysis, the paper provides policy recommendations with respect to the identified drivers and barriers. From a theoretical perspective, our findings provide further evidence to challenge the dichotomous understanding of niche actors and incumbents, the latter of which are often theorized to be resistant to radical innovations.
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  • 60
    Publication Date: 2022-11-10
    Description: Die Emscher-Lippe Region ist seit vielen Jahren von einer intensiven wirtschaftlichen Transformation geprägt. Die fortschreitende De-Industrialisierung bzw. die Neuorientierung der Industrie nach dem Wegfall der Kohle- und Stahlindustrie stellt regionale Entscheidungsträger vor große Herausforderungen, wenn es darum geht, der hohen Arbeitslosenquote zu begegnen, Beschäftigungsquoten zu sichern, mit der prekären Finanzsituation in den kommunalen Haushalten umzugehen und den Wirtschaftsstandort zu stabilisieren und neu aufzustellen. Der Strukturwandel der Region ist mit Schließung der letzten Steinkohle-Zeche Ende 2018 nicht abgeschlossen, sondern geht mit dem Kohleausstieg im Energiesektor in eine zweite Phase. Dies sollte auch als Chance verstanden werden, den Wirtschaftsstandort Emscher-Lippe mit seinen energiereichen Industrien innovativ neu zu gestalten und die Region sowohl energetisch, als auch stofflich von der Nutzung fossiler Träger abzukoppeln. Eine wichtige Säule der regionalen Wirtschaftsförderung besteht darin, strategische Netzwerke und regionale Wertschöpfungsketten zu stärken, um die in der Region ansässigen (mittelständischen) Unternehmen zu unterstützen und den Strukturwandel innerhalb der dominierenden Industrien aus den Bereichen Energieerzeugung und chemischer Industrie zu begleiten. Die vorliegende Studie bereitet auf, welche Bedeutung die Wasserstoffwirtschaft in der Emscher-Lippe Region in diesem Zusammenhang derzeit spielt und zukünftig spielen könnte.
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  • 61
    Publication Date: 2022-11-10
    Description: Immer mehr Unternehmen verkünden, klimaneutral sein zu wollen und zahlreiche Firmen bieten bereits klimaneutrale Produkte oder Dienstleistungen an: Von der klimaneutralen Paketzustellung bis zur Flugreise. Doch was bedeuten die Neutralitätsziele der Unternehmen genau? Ist das gesetzte Ziel ambitioniert? Und welche Rolle spielt Offsetting, also der Ankauf von Klimaschutzzertifikaten und deren Anrechnung auf das eigene Klimaschutzziel? Die hinter den verkündeten Zielen stehenden Ansätze sind häufig nur schwer nachvollziehbar. Vor diesem Hintergrund gibt der vorliegende Zukunftsimpuls zehn Empfehlungen für die Festlegung und Umsetzung von Neutralitätszielen. Die Autorinnen und Autoren sprechen sich dabei unter anderem für die Nutzung einer robusten Datenbasis als Grundlage für Neutralitätsziele aus, betonen die Bedeutung einer transparenten Kommunikation und zeigen auf, welche Rolle Offsetting spielen sollte. So sollten angekaufte Klimaschutz-Zertifikate einen möglichst begrenzten Beitrag zur Zielerfüllung leisen und ausschließlich zum Ausgleich von Emissionen genutzt werden, die nicht reduziert oder vermieden werden können. Insgesamt sollten Neutralitätsziele nicht zum alleinigen Kriterium für ambitionierten Klimaschutz von Unternehmen gemacht werden, sie stellen vielmehr ein Baustein einer weitaus umfassenderen unternehmerischen Klimaschutzstrategie dar.
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  • 62
    Publication Date: 2022-08-09
    Description: With increasing world population and an unsettling resource scarcity in the back, sustainble consumption has moved to the foreground of political, economical and social discussions. One major school-of-thought is Circular Economy (CE), an approach summarizing various sustainable consumption activites under one roof. However, quantitative studies on the consumer are rare, yet crucial for a transfer from linear to circular consumption. This dissertation adds to literature by providing pioneer insights into consumer behavior in CE as an overarching concept, instead limiting research on singular subconcepts. Namely, four consumer activities are studied: recycling, upcycling, renting and sharing. In order to identify relevant insights for both academics and practitioners in CE, the research question ("what drives participation in CE?") is broken down into sub-hypotheses, which are addressed by three empirical studies. Using the SOR-Model (adaption Belk 1975) as overarching logic, the three studies deal with (1) the consumer (and their motivation) and situational stimuli (both (2) offline and (3) online). Respectively, three data sets are consulted to assess the sub-hypotheses and to identify overarching insights on how to accelerate consumer participation in CE, The research methodology employed ranges from a structured equation model (SEM), a random allocation field experiment during Fashion Week in Berlin to a discrete-choice model with best-worst scaling. The dissertation succeeds in revealing that (1) different activities in CE can be summarized in one latent variable, proving CE as a wholesome concept in consumer-related activities; that (2) Trust has a leveraging effect on participation in CE activities. Further, Trust can be enhanced offline via face-to-face interaction and online via third-party online attributes.; and that (3) experience in CE activities affects perception of online attributes, implying the need for adapted measures when dealing with CE-unexperienced consumers as compared to consumers with prior experience in CE activities.
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  • 63
    Publication Date: 2022-12-12
    Description: How do recent changes in consumption in the wake of the COVID-19 pandemic affect the avoidance of packaging waste? How can an increase in packaging waste be countered and the previous trend towards unpackaged and reusable solutions be revived and promoted? To tackle these questions, we use a systemic approach that regards packaging as a network of interrelated interests of industry (manufacturing and logistics), trade (retail and catering), consumers and the waste management sector. To analyse this network, we applied three methods. First, we analysed secondary sources such as surveys. Second, we conducted semi-structured interviews with seven actors from industry, consumer education and waste management in May and June 2020. Third, we used the questions from the interview guideline to do an online survey among representatives of the public waste management industry.
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  • 64
    Publication Date: 2022-05-27
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  • 65
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    Wuppertal : Wuppertal Institut für Klima, Umwelt, Energie
    Publication Date: 2022-11-09
    Description: Die Europäische Union (EU) hat erkannt, dass das Ziel der Klimaneutralität bis 2050 ein zentraler Innovations- und Wachstumsmotor für Industrie und Wirtschaft in der EU sein kann. Neben großen Chancen stellt dies die europäische Wirtschaft und überwiegend die besonders emissionsintensiven sowie im international starkem Wettbewerb stehenden Grundstoffindustrien auch vor erhebliche Herausforderungen. Eine integrierte Klima- und Industriestrategie ist für den Klimaschutz von zentraler Bedeutung, da auf die Produktion von Stahl, Zement, Grundstoffchemikalien, Glas, Papier und anderen Materialien in der EU und weltweit rund 20 Prozent der gesamten Treibhausgasemissionen entfallen. Auch in einer treibhausgasneutralen Zukunft kann auf diese Materialien nicht verzichten werden. Zugleich ist die emissionsfreie Herstellung der Materialien technologisch sowie mit Blick auf die dafür erforderlichen Infrastrukturen besonders herausfordernd. Dies gilt vor allem für die Frage woher die hohen benötigten Mengen an grüner Energie - insbesondere Strom und Wasserstoff - zu wettbewerbsfähigen Preisen kommen sollen. Analysen zeigen, dass trotz erheblicher Kosten bei der Prozessumstellung die Kosten der Transformation der Grundstoffindustrie für die Gesellschaft insgesamt tragbar sind. Denn bezogen auf die Endprodukte betragen die Mehrkosten meist nur wenige Prozentpunkte; die Preise von Rohstahl oder Zement dagegen würden sich zwischen einem Drittel und 100 Prozent verteuern. Da fast alle Grundstoffhersteller in starker Weltmarktkonkurrenz stehen, können sie die Investitionen in eine klimaneutrale Produktion und die benötigten Energieinfrastrukturen aber nicht ohne Unterstützung tragen. Das vorliegende Papier skizziert ein integriertes Klima-Industriepolitikpaket, das der EU ermöglichen kann, die bestehende technologische Führung in vielen dieser Industrien zielgerichtet zum Aufbau einer treibhausgasneutralen Grundstoffindustrie zu nutzen.
    Keywords: ddc:330
    Repository Name: Wuppertal Institut für Klima, Umwelt, Energie
    Language: German
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  • 66
    Publication Date: 2022-12-19
    Keywords: ddc:330
    Repository Name: Wuppertal Institut für Klima, Umwelt, Energie
    Language: German
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  • 67
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    International Journal of Quantum Chemistry 37 (1990), S. 15-34 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this paper a multireference constant denominator perturbation theory (CDPT) is developed to reduce incomplete basis set errors arising when solving the Schrödinger equation with a finite basis set. The advantage of this method is that very few basis functions are needed, and all calculations if carried out to high enough order in the perturbation treatment effectively use a complete basis set. As a first step the theory has been restricted to one-particle Hamiltonians and applied to the anharmonic oscillator to study the convergence properties. For perturbation calculations carried out to fifth order, results from Pade approximates show an improvement in accuracy of between one and three orders of magnitude.
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  • 68
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    International Journal of Quantum Chemistry 37 (1990), S. 155-165 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The physical context of the high ionic conductivity of the H+ and OH- ions in aqueous solutions is considered. Quantum dynamical aspects of the mobility of these ions are investigated, especially within the framework of the complex scaling method (CSM). It is argued that the high ionic mobilities under consideration are due to quantum delocalization of the ions as well as mass interference of the H+ ions with water protons. This effect is formally described with the aid of the coherent-dissipative structures, which become spontaneously created in the solution owing to the thermal motion. In particular, (1) a novel connection between the proton transfer rate (as measured by NMR) and the mobilities of the considered ions (as determined by conductivity measurements) is derived. Additionally, (2) a relation connecting the activation energies of the above reaction rates with the ionic mobilities is found. The above relations contain no fitting parameters. Comparisons with experimental results is made, which also reveals the predictive power of the present CSM treatment in the field of microdynamical processes in condensed phases.
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  • 69
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    International Journal of Quantum Chemistry 37 (1990), S. 207-207 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 70
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    International Journal of Quantum Chemistry 37 (1990), S. 655-662 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The aim of this article is to give a practical way for the use of real spherical functions in another frame than the frame in which they have been defined. For instance, we calculate physical properties from a local frame and use them in the general frame, deduced one from the other by Eulerian rotations on the coordinates. The power of the method is in the use of cartesian coordinates and in the definition of a scalar product between these functions to set up the complete vectorial space generated by these representations of the group O3+.
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  • 71
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    International Journal of Quantum Chemistry 37 (1990), S. 309-310 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
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  • 72
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    International Journal of Quantum Chemistry 37 (1990), S. 313-313 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 73
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    International Journal of Quantum Chemistry 37 (1990), S. 389-402 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Hubbard theory is an approximation to the Pariser-Parr-Pople theory which presents many of its important features in a relatively simple form. Our Hubbard Hamiltonian employs a single electron-correlation parameter: 0 ≤ x ≡ U/(t + U) ≤ 1, where t is the one-electron hopping integral (the negative of the Hueckel β), and U is the Hubbard one-center, two-electron repulsion parameter. This parameter provides the Hubbard connection between the following: (1)Molecular orbital and valence bond theory(2)The exchange approximation and full CI(3)Conductors and insulators(4)Fermi-Dirac and Boltzmann statistics(5)Normal and superconductorsWe present Hubbard theory in the freeon (spin-free) formulation where each N-electron state is pictorially represented by a Gel'fand diagram which specifies both the orbital configuration and the multiplicity. The simplicity of the freeon formulation makes the Hubbard connection quite transparent.
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  • 74
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    International Journal of Quantum Chemistry 37 (1990), S. 437-448 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We have examined variations in bond orders in conjugated hydrocarbons that follow improvement in MO calculations on going from topological Hückel MO to self-consistent Pariser-Parr-Pople-type calculations. Differences in individual bond orders can be interpreted as pointing to increased weights of selected Kekulé valence structures. Significantly, so indicated valence structures are those with the largest number of formal Kekulé benzene rings or the largest contribution to molecular resonance energy in terms of conjugated circuits.
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    International Journal of Quantum Chemistry 37 (1990), S. 497-508 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Parametrized computational procedures and simplified physical models of molecular reality are often related to one another but are by no means the same thing. With special reference to work by Koutecky and by Cizek, Paldus et al., it is shown here that the PPP model rests on a simple but physically sound electrostatic picture of a molecular π system, and its intrinsic difference from an independent particle model is emphasized. As an illustration of the heuristic power which makes physical models powerful tools of theoretical research, ground state charge transfer GSCT, in situ molecular electronegativity, and the principle of electronegativity equalization are derived within the PPP-CI scheme, no use being made of molecular orbitals, and the assumptions on which the CT theory rests are made explicit.
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The electronic structure of C60 cages are examined by use of the INDO and INDO/CI methods. The calculated spectrum of Buckminsterfullerene has one allowed low-lying band at 27,300 cm-1, to be compared with an experimental value of 25,900 cm-1. These calculations suggest that other cage structures are not stable, or they are not ground state singlets.
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    International Journal of Quantum Chemistry 37 (1990), S. 663-677 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An extension of the IPPP (inner projections of the polarization propagator) method to theoretically analyze transmission mechanisms of indirect nuclear spin-spin couplings is presented. The localization technique used is modified so that all the canonical molecular orbitals of a compound may be localized to represent chemical bonds, lone pairs, and the corresponding antibonding molecular orbitals. These localized molecular orbitals, together with the polarization propagator, are used to obtain an intuitive picture of how a coupling is generated as a sum of terms, each one consisting of two particle-hole single excitations. This picture can be used to identify underlying transmission mechanisms and quantitatively evaluate their importance toward the total coupling. The paramagnetic spin-orbit and the spin-dipole interactions are studied in detail.
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    International Journal of Quantum Chemistry 37 (1990), S. 701-711 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A computational scheme based on a “mixed basis set” approach is applied to the study of the structure and the energetics in proton transfer systems. Five hydrogen-bonded systems of the type (CH3HnA ‥ H ‥ BHmCH3)+, where A and B can be N, O, or S, have been investigated with various minimal and extended basis sets. Calculations with the extended basis set yield double-well potential energy curves, which the minimal basis set is unable to reproduce. Calculations with the mixed basis set, constructed from an extended basis set on the atoms engaged in the hydrogen transfer part and a minimal basis set on the rest of the molecule, give predictions of geometries, potential energy curves, and relative energies similar to the results from the extended basis set. Inclusion of polarization functions in the mixed basis set becomes essential in systems that contain third row atoms. This scheme should become useful in studies of large molecules in which different parts can be represented at different levels of computational complexity.
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    International Journal of Quantum Chemistry 37 (1990), S. 773-783 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This paper explains a method for finding saddle points on a multidimensional surface and shows how it may be used to define saddle-point seeking curves that have properties similar to well-known orthogonal trajectories. It is shown that a gradient extremal is a special case of one of these curves, and its chemical significance as the path, defined by local criteria, which starts from a stable structure and leads to a transition state, is discussed briefly in relation to the intrinsic reaction coordinate. It is emphasized that this theory gives a natural method for locating points that have Hessians of similar structure to those of transition states.
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    International Journal of Quantum Chemistry 37 (1990), S. 753-771 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Explicit equations for the constants a and b of the energy as the average expectation value for the minimal domain of states giving the Roothaan energy functional are derived in terms of the total spin value and the “seniority” quantum number. The state with off-diagonal long-range order can appear in the framework of the Roothaan scheme for the quasidegenerate system as an alternative to the Hund rule. Admissible many-electron states are established for all configurations of the icosahedral symmetry group systems, and corresponding a and b coefficients are calculated.
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    International Journal of Quantum Chemistry 37 (1990), S. 811-819 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The correlation potential is computed for two electron atomic ions with atomic numbers from 1 to 10 using the charge density reconstructed from a natural orbital expansion of a Kinoshita-like atomic wave function. Over the wide range of densities involved, the correlation potentials are not even approximately a local function of the density.
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    International Journal of Quantum Chemistry 38 (1990), S. 41-53 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this paper, the symmetrized basis function method is extended and used for the classification of the total spin states of many-electron systems. The reduction matrix, which is expressed as a series of products and direct products of matrices is derived. It is very advantageous that the method can be completed by computer. As an example, the reduction matrix for a 5-electron system calculated by IBM PC computer and the classification of the total spin states is presented.
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    International Journal of Quantum Chemistry 38 (1990), S. 75-83 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this paper, the TST-CEQ calculated results including the reactive cross sections and rate constants for the Cl + HCl reaction at the specified vibrational state of the HCl are presented. It is shown that the oscillatory behavior of the system in the three-dimensional world does not appear, and the larger the vibrational quantum number of HCl, the smaller the cross sections ¯QTST-CEQ (E, ν) are at a given total energy used in the calculations, but the larger the reactive rate, constants KTST-CEQ (T, ν) are at a given temperature. The KTST-CEQ (T, v) is the same as when first published, and the average reactive rate constants KTST-CEQ (T) are close to the ones by Garrett and Schatz et al.
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    International Journal of Quantum Chemistry 38 (1990) 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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    International Journal of Quantum Chemistry 38 (1990), S. 383-388 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A formalism is suggested of the so-called local symmetricized orbitals to be used for the construction of a symmetricized basis in molecular electronic structure calculations. The local symmetricized orbitals are defined as additive contributions to the symmetry orbitals of a molecule that arise from symmetry operations of a corresponding atom. The local symmetricized orbitals are transformed according to the irreducible representations of the molecular symmetry group. This approach appears to be most suitable for the optimization of quantum mechanical calculations accounting for the spatial symmetry of compounds under consideration. This fact is due to the formalism of the local symmetricized orbitals that explicitly accounts for the local symmetry of basis function centers, which is essential for such optimization.
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    International Journal of Quantum Chemistry 38 (1990), S. 173-179 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This short review concerns the protonation of Schiff bases by halogenic or carboxylic acids with a bias toward the chromophore of visual and bacterial rhodopsins. It is pointed out that the weak acids available in these pigments could not protonate the retinyl Schiff base 100% and that a supporting mechanism is needed to achieve full protonation. Our Fourier transform infrared studies both at room and low temperatures relating to this problem are summarized, and the propable role of water is emphasized.
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    International Journal of Quantum Chemistry 38 (1990), S. 215-219 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The application of the MBPT in the localized representation requires that both the occupied and the virtual orbitals obtained by the canonical HF equation should be localized. The localization of the occupied orbitals is straightforward in general by any localization method. It is shown that by using Boys' method the localized virtual orbitals are spatially well separated and transferable not only in minimal basis sets.
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    International Journal of Quantum Chemistry 38 (1990), S. 231-238 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Cis-trans photoisomerization of ethylene, some of its methyl and fluoro derivatives, methaniminium, and aminoborane was studied and twisted biradical geometries of these molecules in So, S1, and S2 states were optimized using the half-electron version of the MNDO method with configuration interaction. The results are quite satisfactory, in good agreement with available ab initio data.
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    International Journal of Quantum Chemistry 38 (1990), S. 279-282 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: New possibilities of the spin-extended Hartree-Fock method in determining the sequence of energy levels are analyzed and demonstrated by the example of some oxygen-contained compounds.
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    International Journal of Quantum Chemistry 38 (1990), S. 395-417 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The one-electron density matrix (DM) of crystalline systems is discussed, especially concerning its longrange behavior; reference is made throughout to systems treated at a Hartree-Fock-LCAO-SCF level of approximation. The analysis is performed on the assumption of generally smooth behavior of eigenvalues and eigenvectors in k (reciprocal) space, so that they can be expressed by means of a truncated Fourier expansion. This assumption allows us to obtain analytic approximations for the DM, on the basis of the information collected at a few, suitably selected sampling k points. It is therefore possible at the same time to discuss the influence of structural parameters (dimensionality of the system, existence and shape of the Fermi surface, structure of the chemical bonds) and to set up a computational scheme that is general and simple enough.
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    International Journal of Quantum Chemistry 38 (1990), S. 461-486 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This study is a unified approach to quantum theories of polyacen carcinogenesis. Part I discusses the M, L, and B regions theory. Although the M region of polyacens is much less reactive than is the K region, the chemical reactivity of these two regions parallels each other. Consequently, the K-L Pullman's theory may be reformulated by replacing the K region by the M region. The M-L regions theory improves all the quantum structure-carcinogenic activity relationships obtained previously in the K-L framework. Moreover, it would appear that in these correlations, the most important role is played by nonconcerted electrophilic reactions. We suggest that the M-L modified Pullman's theory and the Bay (B) region theory, proposed by Jerina et al., are related to different steps of the metabolic activation mechanism leading to ultimate carcinogen: the first step for the Pullman's theory and the carbocation step for the theory of the Bay region. We have termed the “M, L and B regions theory” as this unified approach to the problem of polyacens carcinogenesis.
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    International Journal of Quantum Chemistry 38 (1990) 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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    International Journal of Quantum Chemistry 38 (1990), S. 501-520 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The role, and limitations, of the fundamental physical quantities used in our current system of dosimetry for the protection of individuals against the hazardous effects of ionizing radiation is discussed briefly. A major limitation is the inability to correlate biological data, in a unified way, as a function of linear energy transfer with the consequent necessity for quality factors.From consideration of the various interaction processes undergone by charged particles in the equilibrium slowing down spectra generated by the incident radiation field, it is shown that good correlation of biological effects, for all radiation types, can be achieved in terms of linear primary ionization. The implication is that delta-ray effects play at most a very minor role, at moderate fluences, and that, consequently, the absorbed dose is an unsuitable parameter for describing radiation effects. Structure in the radiosensitive targets is observed to have a critical dimension of about 2 nm. It occurs only when double-stranded DNA is present and the magnitude of the inactivation probability is consistent with double-stranded breaks being the significant lesion. Calculation is made of the yield of lesions as a function of the mean free path for primary ionization.Differential spectra of radiation quality are obtained for monoenergetic electrons (0.2 keV to 30 MeV); for characteristic X-rays from carbon, aluminium, neon, potassium, copper, silver, and tungsten; for 50 kV X-rays, 250 kV X-rays, 241Am, 137Cs, and 60Co gamma rays; and for neutrons with energies between 0.1 and 50 MeV. Damage by electrons is shown to be predominant at the ends of their tracks between 50 and 200 eV, whereas this is not so for the proton recoil spectrum generated by neutrons above 1 MeV.Proposals are made for a unified system of dosimetry that is independent of radiation type and that obviates the need for quality factors. The method is thought to be of general applicability to irradiations by nuclides incorporated into mammalian cells, by ingested emitters, and by external sources.
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    International Journal of Quantum Chemistry 38 (1990), S. 597-605 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: By a way of partitioning of Mulliken overlap populations, the hybrid orbitals of central atoms and ligands are obtained by the CNDO method. The dipole moments of some hybrids are calculated using the hybrid orbitals obtained, and they are mostly in accordance with experimental values. In addition, overlap integrals may be decomposed into components, and then σ, π, and δ hybrid orbitals can be obtained.
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    International Journal of Quantum Chemistry 38 (1990), S. 611-611 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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    International Journal of Quantum Chemistry 38 (1990), S. 653-664 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Five energy hypersurfaces of the most examined pericyclic reactions have been investigated by using ab initio SCF, CASSCF, and the semiempirical AM1 methods. The systems are H4, H6, C3H6, C4H4, and C3OH4. Stationary points and their sets of harmonic vibrational frequencies have been calculated by means of analytical gradient techniques in the frameworks of the respective approaches. ZPE corrected energy barriers are based on single-point calculations including dynamical correlation corrections by CAS-CI(SD)+DC, CASCEPA, or MP2.
    Additional Material: 6 Tab.
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  • 97
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990) 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 98
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In order to understand the interaction mode of benzodiazepine ligands with their peripheral binding sites, the structural and electronic properties of a benzodiazepine Ro 5-4864, Alpidem, PK 11195, and some analogs are characterized at the ab initio molecular orbital level. Conformational and electronic data, with a particular emphasis on electrostatic aspects, i.e., molecular electrostatic potentials, Mulliken atomic charges, and potential-derived charges, are used as input within molecular superimpositions to elaborate the pharmacophoric elements for the peripheral benzodiazepine ligands. A putative three-dimensional (3-D) steric and electronic model is proposed.
    Additional Material: 11 Ill.
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  • 99
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 27-34 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The molecular transform is an alternate means of considering numerical representations of molecules in a manner designed to generate indices that can be related to structural and physiochemical parameters. The literature has shown that the transform, actually the Fourier transform, is operable on representations such as Cartesian coordinates or graphically derived depictious reflected by adjacency or distance matrices. The resulting curve may be used to give a binary index of the molecule or integrated to give an area-related index; either of these indices may be used as a correlation parameter in structure-activity studies. In this instance the individual bond distance matrices of a series of structurally diverse compounds served as input for a transform program. The derived index was then used to correlate both physical property and pharmacological activity indices for the series; correlation coefficients were comparable to those reported for the valence molecular connectivity parameter of Kier and Hall. The study also showed that lower correlation coefficients resulted when the index was based on the transform of hydrogen-suppressed structures.
    Additional Material: 3 Ill.
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  • 100
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 263-276 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An algorithm for locating stationary points corresponding to local minima and transition states on potential energy surfaces is further analyzed. This method utilizes local gradient and Hessian (i.e., first and second energy derivative) information to generate a series of “steps” that are followed to the desired stationary point. By designing the step sequence to move energetically downhill in all coordinates, local minima can be found. By stepping uphill along one local eigenmode of the Hessian while minimizing the energy along all other modes, one locates transition states. Key elements of this development are more efficient parameterization of the step vector in terms of quantities that permit the direction (i.e., uphill or downhill), and length of the step to be carefully controlled, and implementation of the ability to explore “side channels” as attractive options occur.
    Type of Medium: Electronic Resource
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