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Implementation and application of the explicitly correlated coupled-cluster method in Turbomole

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ISBN: 9783866443921 Year: Pages: 102 p. DOI: 10.5445/KSP/1000011987 Language: ENGLISH
Publisher: KIT Scientific Publishing
Subject: Chemistry (General)
Added to DOAB on : 2019-07-30 20:02:00
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In this thesis the implementation of the explicitly correlated coupled-cluster singles-and-doubles model is presented. This tool is capable of efficiently calculating CCSD energies at the basis set limit with relatively small orbital basis sets. The implementation supports RHF, UHF and ROHF reference wave functions. The usefulness of the developed tool is illustrated with selected chemical applications.

Explizit korrelierte quasirelativistische Wellenfunktionen

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ISBN: 9783866443990 Year: Pages: IV, 78 p. DOI: 10.5445/KSP/1000012165 Language: GERMAN
Publisher: KIT Scientific Publishing
Subject: Chemistry (General)
Added to DOAB on : 2019-07-30 20:02:02
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Die Arbeit befasst sich mit der Kombination von explizit korrelierten Wellenfunktionen mit quasirelativistischen Hamilton-Operatoren. Die relativistische MP2-R12-Methode wurde entwickelt und effizient implementiert, um molekulare Systeme behandeln zu können. Es werden der skalare DKH- und Pauli-Operator, und zweikomponentige Spin-Bahn-ECPs behandelt. Der Basissatzfehler wird durch die R12-Terme drastisch reduziert, relativistische Effekte werden konsistent in die Störentwicklung einbezogen.

Correlated neuronal activity and its relationship to coding, dynamics and network architecture

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Book Series: Frontiers Research Topics ISSN: 16648714 ISBN: 9782889193578 Year: Pages: 236 DOI: 10.3389/978-2-88919-357-8 Language: English
Publisher: Frontiers Media SA
Subject: Neurology --- Science (General)
Added to DOAB on : 2016-03-10 08:14:32
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Correlated activity in populations of neurons has been observed in many brain regions and plays a central role in cortical coding, attention, and network dynamics. Accurately quantifying neuronal correlations presents several difficulties. For example, despite recent advances in multicellular recording techniques, the number of neurons from which spiking activity can be simultaneously recorded remains orders magnitude smaller than the size of local networks. In addition, there is a lack of consensus on the distribution of pairwise spike cross correlations obtained in extracellular multi-unit recordings. These challenges highlight the need for theoretical and computational approaches to understand how correlations emerge and to decipher their functional role in the brain.

Advanced Nanoindentation in Materials

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ISBN: 9783038427490 9783038427506 Year: Pages: 236 DOI: 10.3390/books978-3-03842-750-6 Language: English
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Chemistry (General)
Added to DOAB on : 2018-03-16 13:26:33
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This Special Issue "Advanced Nanoindentation in Materials" contains some of the latest developments in the field of small-scale contact mechanics for a wide range of materials and biological cells. The featured manuscript revealed a new ultra-high strain rate nanoindentation method that will enable new scientific understanding of time-dependent material properties. The book also presents unique material properties of super alloys and other structural materials characterized by indentation methods. In addition to engineering materials, deformation behaviors of live cancer cells on sharp pillar structures were discussed in this book with the hope to stimulate interest in the mechanical contact behaviors of biological cells.

Transfer Entropy

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ISBN: 9783038429197 9783038429203 Year: Pages: VIII, 326 Language: Englisch
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Computer Science
Added to DOAB on : 2018-08-24 17:15:19
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Statistical relationships among the variables of a complex system reveal a lot about its physical behavior. Therefore, identification of the relevant variables and characterization of their interactions are crucial for a better understanding of a complex system. Linear methods, such as correlation, are widely used to identify these relationships. However, information-theoretic quantities, such as mutual information and transfer entropy, have been proven to be superior in the case of nonlinear dependencies. Mutual information quantifies the amount of information obtained about one random variable through the other random variable, and it is symmetric. As an asymmetrical measure, transfer entropy quantifies the amount of directed (time-asymmetric) transfer of information between random processes and, thus, it is related to concepts, such as the Granger causality. This Special Issue includes 16 papers elucidating the state of the art of data-based transfer entropy estimation techniques and applications, in areas such as finance, biomedicine, fluid dynamics and cellular automata. Analytical derivations in special cases, improvements on the estimation methods and comparisons between certain techniques are some of the other contributions of this Special Issue. The diversity of approaches and applications makes this book unique as a single source of invaluable contributions from experts in the field.

Mercury and Methylmercury Toxicology and Risk Assessment

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ISBN: 9783038979708 / 9783038979715 Year: Pages: 142 DOI: 10.3390/books978-3-03897-971-5 Language: eng
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Technology (General) --- Chemical Engineering
Added to DOAB on : 2019-06-26 08:44:06
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Mercury is a global pollutant that affects the health of both humans and ecosystems. This Special Issue collects three review papers and six research articles that report on the latest findings on the mechanisms of mercury toxicology and its impacts on environmental health. This collection of papers provides useful, new information on the mechanisms of mercury toxicity and methods of improving the risk assessment of mercury exposure.

Heat and Mass Transfer in Building Energy Performance Assessment

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ISBN: 9783039219261 / 9783039219278 Year: Pages: 122 DOI: 10.3390/books978-3-03921-927-8 Language: eng
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Technology (General) --- General and Civil Engineering --- Materials
Added to DOAB on : 2020-01-07 09:08:26
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The building industry is influenced by many factors and trends reflecting the current situation and developments in social, economic, technical, and scientific fields. One of the most important trends seeks to minimize the energy demand. This can be achieved by promoting the construction of buildings with better thermal insulating capabilities of their envelopes and better efficiency in heating, ventilation, and air conditioning systems. Any credible assessment of building energy performance includes the identification and simulation of heat and mass transfer phenomena in both the building envelope and the interior of the building. As the interaction between design elements, climate change, user behavior, heating effectiveness, ventilation, air conditioning systems, and lighting is not straightforward, the assessment procedure can present a complex and challenging task. The simulations should then involve all factors affecting the energy performance of the building in questions. However, the appropriate choice of physical model of heat and mass transfer for different building elements is not the only factor affecting the output of building energy simulations. The accuracy of the material parameters applied in the models as input data is another potential source of uncertainty. For instance, neglecting the dependence of hygric and thermal parameters on moisture content may affect the energy assessment in a significant way. Boundary conditions in the form of weather data sets represent yet another crucial factor determining the uncertainty of the outputs. In light of recent trends in climate change, this topic is vitally important. This Special Issue aims at providing recent developments in laboratory analyses, computational modeling, and in situ measurements related to the assessment of building energy performance based on the proper identification of heat and mass transfer processes in building structures.

Quantum Foundations. 90 Years of Uncertainty

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ISBN: 9783038977544 Year: Pages: 188 DOI: 10.3390/books978-3-03897-755-1 Language: eng
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Physics (General) --- Science (General)
Added to DOAB on : 2019-04-05 10:34:31
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The name of Joseph Fourier is also inseparable from the study of the mathematics of heat. Modern research on heat equations explores the extension of the classical diffusion equation on Riemannian, sub-Riemannian manifolds, and Lie groups. In parallel, in geometric mechanics, Jean-Marie Souriau interpreted the temperature vector of Planck as a space-time vector, obtaining, in this way, a phenomenological model of continuous media, which presents some interesting properties.

Selected Papers from IEEE ICKII 2018

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ISBN: 9783039212736 / 9783039212743 Year: Pages: 82 DOI: 10.3390/books978-3-03921-274-3 Language: eng
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Technology (General) --- General and Civil Engineering
Added to DOAB on : 2019-12-09 11:49:15
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Electronic engineering and design innovation are both academic and practical engineering fields that involve systematic technological materialization through scientific principles and engineering designs. Technological innovation via electronic engineering includes electrical circuits and devices, computer science and engineering, communications and information processing, and electrical engineering communications. The Special Issue selected excellent papers presented at the International Conference on Knowledge Innovation and Invention 2018 (IEEE ICKII 2018) on the topic of electronics and their applications. This conference was held on Jeju Island, South Korea, 23–27 July 2018, and it provided a unified communication platform for researchers from all over the world. The main goal of this Special Issue titled “Selected papers from IEEE ICKII 2018” is to discover new scientific knowledge relevant to the topic of electronics and their applications.

Thermo-Mechanical Behaviour of Structural Lightweight Alloys

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ISBN: 9783039213870 / 9783039213887 Year: Pages: 128 DOI: 10.3390/books978-3-03921-388-7 Language: eng
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Science (General) --- Physics (General)
Added to DOAB on : 2019-12-09 16:10:12
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The need to reduce the ecological footprint of water/land/air vehicles in this era of climate change requires pushing the limits regarding the development of lightweight structures and materials. This requires a thorough understanding of their thermomechanical behavior at several stages of the production chain. Moreover, during service, the response of lightweight alloys under the simultaneous influence of mechanical loads and temperature can determine the lifetime and performance of a multitude of structural components. The present Special Issue, comprising eight original research articles, is dedicated to disseminating current efforts around the globe aimed at advancing understanding of the thermomechanical behavior of structural lightweight alloys under processing or service conditions.

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