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Molecular Representations for Machine Learning
This primer helps the reader understand the basic categories of molecular representations and provides computational tools to generate molecular descriptors in each of these categories. After reading this primer, you will be able to use various methods to generate machine and/or human interpretable representations of molecular systems for inputs to machine learning models or for general chemical data science applications.
Thom H. Dunning, Jr.
In this Festschrift celebrating the career of Thom H. Dunning, Jr., selected researchers in theoretical chemistry present research highlights on major developments in the field. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format, as well as a special electronic edition. This volume provides valuable content for all researchers in theoretical chemistry and will especially benefit those research groups and libraries with limited access to the journal.
Computational Methods in Science and Engineering
The aim of ICCMSE 2008 is to bring together computational scientists and engineers from several disciplines in order to share methods, methodologies and ideas. The potential readers are all the scientists with interest in: Computational Mathematics, Theoretical Physics, Computational Physics, Theoretical Chemistry, Computational Chemistry, Mathematical Chemistry, Computational Engineering, Computational Mechanics, Computational Biology and Medicine, Scientific Computation, High Performance Computing, Parallel and Distributed Computing, Visualization, Problem Solving Environments, Software Tools, Advanced Numerical Algorithms, Modelling and Simulation of Complex Systems, Web-based Simulation and Computing, Grid-based Simulation and Computing, Computational Grids, and Computer Science.
Quantum Chemistry in the Age of Machine Learning
Quantum chemistry is simulating atomistic systems according to the laws of quantum mechanics, and such simulations are essential for our understanding of the world and for technological progress. Machine learning revolutionizes quantum chemistry by increasing simulation speed and accuracy and obtaining new insights. However, for nonspecialists, learning about this vast field is a formidable challenge. Quantum Chemistry in the Age of Machine Learning covers this exciting field in detail, ranging from basic concepts to comprehensive methodological details to providing detailed codes and hands-on tutorials. Such an approach helps readers get a quick overview of existing techniques and provides ...
Mathematical Physics in Theoretical Chemistry
Mathematical Physics in Theoretical Chemistry deals with important topics in theoretical and computational chemistry. Topics covered include density functional theory, computational methods in biological chemistry, and Hartree-Fock methods. As the second volume in the Developments in Physical & Theoretical Chemistry series, this volume further highlights the major advances and developments in research, also serving as a basis for advanced study. With a multidisciplinary and encompassing structure guided by a highly experienced editor, the series is designed to enable researchers in both academia and industry stay abreast of developments in physical and theoretical chemistry. - Brings together the most important aspects and recent advances in theoretical and computational chemistry - Covers computational methods for small molecules, density-functional methods, and computational chemistry on personal and quantum computers - Presents cutting-edge developments in theoretical and computational chemistry that are applicable to graduate students and research professionals in chemistry, physics, materials science and biochemistry
Synthese und Charakterisierung heterobimetallischer Komplexe von Seltenerdelementen mit späten Übergangsmetallen und P-N-Liganden
Die Entwicklung neuer Verbindungen für die homogene Katalyse und die Aktivierung kleiner Moleküle ist von großem Interesse in der aktuellen Forschung. Komplexe, die ein frühes und ein spätes Übergangsmetall beinhalten, sogenannte "Early-Late Heterobimetallic complexes", zeichnen sich durch ihr bifunktionales Reaktionszentrum aus und sind deshalb besonders interessant. Komplexe, die Seltenerdelemente in Kombination mit Rhodium, Palladium oder Platin mit einem Metall-Metall-Abstand von weniger als 3.5 Å enthalten, sind dabei bisher relativ selten. In dieser Arbeit konnte ausgehend von sowohl neuen als auch literaturbekannten monometallischen Seltenerdmetall-Komplexen eine Vielzahl an ne...
Interference-Corrected Explicitly-Correlated Second-Order Perturbation Theory
Konstantinos D. Vogiatzis presents a new approximate coupled-cluster scheme which estimates the coupled-cluster singles-and-doubles with perturbative triples (CCSD(T)) energy at the basis set limit. The CCSD(T) method is considered nowadays as the 'gold standard' of modern electronic structure theory. The major limitations of the method are the large computational time and computer resources needed for obtaining high accuracy. In the new method presented by Vogiatzis, this drawback is eliminated by adding terms obtained from the interference-corrected explicitly-correlated second-order perturbation theory. The new "CCSD(T)-INT-F12" method reaches the expected high accuracy of CCSD(T) in si...
