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Computational Chemistry: Reviews Of Current Trends, Vol. 1
This book presents an overview of recent progress in computational techniques as well as examples of the application of existing computational methods in different areas of chemistry, physics, and biochemistry. Introductory chapters cover a broad range of fundamental topics, including: state-of-the-art basis set expansion methods for computing atomic and molecular electronic structures based on the use of relativistic quantum mechanics; the most recent developments in Hartree-Fock methods, particularly in techniques suited for very large systems; the current analysis of the solute-solvent free energy of interaction and the physical bases used to evaluate the electrostatic, cavitation, and di...
Advances In The Computational Sciences - Proceedings Of The Symposium In Honor Of Dr Berni Alder's 90th Birthday
On August 20, 2015, a symposium at Lawrence Livermore National Laboratory was held in honor of Berni J. Alder's 90th birthday. Many of Berni's scientific colleagues and collaborators, former students, and post-doctoral fellows came to celebrate and honor Berni and the ground-breaking scientific impact of his many discoveries. This proceedings volume includes contributions from Berni's collaborators and covers a range of topics, including the melting transition in the 2D hard disk system, non-equilibrium fluid relaxation, the role of fluctuations in hydrodynamics, glass transitions, molecular dynamics of dense fluids, shock-wave and finite-strain equation of state relationships, and applications of quantum mechanics in pattern recognition.
Properties of Water from Numerical and Experimental Perspectives
As the most important liquid in our life and one of the most abundant molecules in the universe, water is the least understood substance with a very rich phase diagram (at least 18 crystalline forms and two liquids) and more that 60 dynamical/thermodynamic anomalies whose origins are still under debate. Properties of Water from Numerical and Experimental Perspectives gathers together leading scientists and experts in the field of water. By merging the theoretical/computational point of view with experimental approaches, it presents a state-of-the-art description of the properties of water, enlightening the source of the anomalies of water and describing how such anomalies actively affect the functioning of biological substances.
Atomic-Scale Modelling of Electrochemical Systems
Atomic-Scale Modelling of Electrochemical Systems A comprehensive overview of atomistic computational electrochemistry, discussing methods, implementation, and state-of-the-art applications in the field The first book to review state-of-the-art computational and theoretical methods for modelling, understanding, and predicting the properties of electrochemical interfaces. This book presents a detailed description of the current methods, their background, limitations, and use for addressing the electrochemical interface and reactions. It also highlights several applications in electrocatalysis and electrochemistry. Atomic-Scale Modelling of Electrochemical Systems discusses different ways of i...
The Quality of Science and Engineering at the NNSA National Security Laboratories
The three National Nuclear Security Administration (NNSA) national security laboratories-Los Alamos National Laboratory (LANL), Lawrence Livermore National Laboratory (LLNL), and Sandia National Laboratories (SNL)-are a major component of the U.S. government's laboratory complex and of the national science and technology base. These laboratories are large, diverse, highly respected institutions with broad programs in basic sciences, applied sciences, technology development, and engineering; and they are home to world-class staff and facilities. Under a recent interagency agreement between the Department of Energy (DOE), Department of Defense, Department of Homeland Security, and the intellig...
Theoretical Chemistry Accounts
For the New Century Issue of the journal "Theroretical Chemistry Accounts" the advisory editors identified papers from the first century of theoretical chemistry and discussed their importance for the twentieth century with an eye towards the twenty-first century. Sixty-six such perspectives are published in the New Century Issue. To make this unique collection available to younger scientists for entertaining reading and re-reading of the original publications, the publisher decided to reprint a special edition of the issue.
Proceedings of the 3rd World Congress on Integrated Computational Materials Engineering (ICME)
This book presents a collection of papers presented at the 3rd World Congress on Integrated Computational Materials Engineering (ICME), a specialty conference organized by The Minerals, Metals & Materials Society (TMS). This meeting convened ICME stakeholders to examine topics relevant to the global advancement of ICME as an engineering discipline. The papers presented in these proceedings are divided into six sections: (1) ICME Applications; (2) ICME Building Blocks; (3) ICME Success Stories and Applications (4) Integration of ICME Building Blocks: Multi-scale Modeling; (5) Modeling, Data and Infrastructure Tools, and (6) Process Optimization. . These papers are intended to further the global implementation of ICME, broaden the variety of applications to which ICME is applied, and ultimately help industry design and produce new materials more efficiently and effectively.
Critical Materials
Critical Materials takes a case-study approach, describing materials supply-chain failures from the bronze age to present day. It looks at why these failures occurred, what the consequences were, and how they were resolved. It identifies key lessons to guide responses to current and anticipated materials shortages at a time when the world's growing middle class is creating unprecedented demand for manufactured products and the increasingly exotic materials that go into them. This book serves as a guide to materials researchers and industrial end-users for finding effective approaches to shortages of specialty materials. The lessons in the book are also appropriate to those who use materials and for those involved in manufacturing supply-chain management and industrial design. - Instructs the reader on how to select the most effective strategies to deal with materials supply-chain failures - Discusses technical feasibility, economic viability and the political context - Includes an extensive use of case studies to illustrate key concepts of criticality
