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Author: Iria Bolaño Losada
Publisher:
ISBN: 9789180960281
Category :
Languages : en
Pages : 0
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Author: Iria Bolaño Losada
Publisher:
ISBN: 9789180960281
Category :
Languages : en
Pages : 0
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Author: Vivian W. W. Yam
Publisher: Springer
ISBN: 3540368108
Category : Science
Languages : en
Pages : 266
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With contributions by numerous experts
Author: Falonne Moumbogno Tchodimo Colbie
Publisher:
ISBN:
Category :
Languages : en
Pages : 132
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Author: Richard Darrell Stauffer
Publisher:
ISBN:
Category : Transition metals
Languages : en
Pages : 310
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Author: Alexis Woodward Mills
Publisher:
ISBN:
Category :
Languages : en
Pages : 0
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Book Description
Methods used to computationally study the electronic structures of complex chemical systems are ever-evolving to address the desire for increased accuracy and reduced computational cost. Modern advancements have given rise to sophisticated methodologies, such as Density Functional Theory (DFT), and offer a means in which to evaluate systems ranging from simple organic materials to transition metal nanoparticles. Part I of this thesis will employ DFT in order to simulate spectroscopic signatures of bimetallic platinum(II) complexes and analyze the electronic structure as a function of the complex ligand. Through this study, a general trend can be extracted to define a set of design rules for building Pt(II) dimer complexes with desirable electron transfer behavior. Part II of this work will introduce a physics-informed reinforcement machine learning (RL) algorithm that has been designed to learn from physically-motivated actions and seek to address the cost challenges of studying large metal-hydride systems by adapting the RL algorithm to simulate the electronic landscape. Electronic structure theory will supplement the RL algorithm, in the metal-hydride material application, to improve the quality of the simulated physical properties and aid in training the model.
Author: Ewa Broclawik
Publisher: Springer
ISBN: 3030117146
Category : Science
Languages : en
Pages : 532
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Book Description
This book focuses on the electronic properties of transition metals in coordination environments. These properties are responsible for the unique and intricate activity of transition metal sites in bio- and inorganic catalysis, but also pose challenges for both theoretical and experimental studies. Written by an international group of recognized experts, the book reviews recent advances in computational modeling and discusses their interplay using experiments. It covers a broad range of topics, including advanced computational methods for transition metal systems; spectroscopic, electrochemical and catalytic properties of transition metals in coordination environments; metalloenzymes and biomimetic compounds; and spin-related phenomena. As such, the book offers an invaluable resource for all researchers and postgraduate students interested in both fundamental and application-oriented research in the field of transition metal systems.
Author: Harold Basch
Publisher:
ISBN:
Category :
Languages : en
Pages : 252
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Author: Gregori Ujaque Pérez
Publisher:
ISBN:
Category :
Languages : en
Pages : 173
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Author: Kenneth Kam-Wing Lo
Publisher:
ISBN: 9783662467190
Category :
Languages : en
Pages :
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The series Structure and Bonding publishes critical reviews on topics of research concerned with chemical structure and bonding. The scope of the series spans the entire Periodic Table and addresses structure and bonding issues associated with all of the elements. It also focuses attention on new and developing areas of modern structural and theoretical chemistry such as nanostructures, molecular electronics, designed molecular solids, surfaces, metal clusters and supramolecular structures. Physical and spectroscopic techniques used to determine, examine and model structures fall within the purview of Structure and Bonding to the extent that the focus is on the scientific results obtained and not on specialist information concerning the techniques themselves. Issues associated with the development of bonding models and generalizations that illuminate the reactivity pathways and rates of chemical processes are also relevant. The individual volumes in the series are thematic. The goal of each volume is to give the reader, whether at a university or in industry, a comprehensive overview of an area where new insights are emerging that are of interest to a larger scientific audience. Thus each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years should be presented using selected examples to illustrate the principles discussed. A description of the physical basis of the experimental techniques that have been used to provide the primary data may also be appropriate, if it has not been covered in detail elsewhere. The coverage need not be exhaustive in data, but should rather be conceptual, concentrating on the new principles being developed that will allow the reader, who is not a specialist in the area covered, to understand the data presented. Discussion of possible future research directions in the area is welcomed. Review articles for the individual volumes are invited by the volume editors. Readership: research scientists at universities or in industry, graduate students Special offer For all customers who have a standing order to the print version of Structure and Bonding, we offer free access to the electronic volumes of the Series published in the current year via SpringerLink.
Author: Andrew Parkin (Ph.D.)
Publisher:
ISBN:
Category :
Languages : en
Pages :
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