Computational Materials Science: An Introduction 2nd Edition
This book covers the essentials of Computational Science and gives tools and techniques to solve materials science problems using molecular dynamics (MD) and first-principles methods. The new edition expands upon the density functional theory (DFT) and how the original DFT has advanced to a more accurate level by GGA U and hybrid-functional methods. It offers 14 new worked examples in the LAMMPS, Quantum Espresso, VASP and MedeA-VASP programs, including computation of stress-strain behavior of Si-CNT composite, mean-squared displacement (MSD) of ZrO2-Y2O3, band structure and phonon spectra of silicon, and Mo-S battery system. It discusses methods once considered too expensive but that are now cost-effective. New examples also include various post-processed results using VESTA, VMD, VTST, and MedeA.
About the Author
June Gunn Lee is an emeritus research fellow in the Computational Science Center at the Korea Institute of Science and Technology, where he has worked for 28 years. Currently, he is also lecturing at the University of Seoul. He has published about 70 papers on engineering ceramics and computational materials science. He received his M.S. and Ph.D. in Materials Science and Engineering from the University of Utah, U.S.A.
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Focused, streamlined, and designed throughout to meet the needs of the one-term GOB Lab course, this manual features 14 easy-to-follow experiments (6 general chemistry, 4 organic chemistry, and 4 biochemistry) that include clear directions and illustrate the key concepts important for an allied health career. Pre- and post-lab questions for every experiment test the reader’s ability to apply concepts.
About the Author
Joseph M. Landesberg is a professor in the Department of Chemistry at Adelphi University. He came to Adelphi University in the fall of 1966. Prior to that, he was at Columbia University where he took a postdoctoral position with Professor Gilbert Stork. He received his Ph.D. from Harvard University where he wrote his thesis under the guidance of Professor Roy A. Olofson. Dr. Landesberg did his undergraduate work at Rutgers University.
Annual Reports in Medicinal Chemistry provides timely and critical reviews of important topics in medicinal chemistry with an emphasis on emerging topics in the biological sciences that are expected to provide the basis for entirely new future therapies. * Reviews on hot topics of interest in small molecule drug discovery heavily pursued by industrial research organizations* Provides preclinical information in the context of chemical structures* Knowledgeable section editors who evaluate invited reviews for scientific rigor
About the Author
Dr. Manoj Desai began his career in the pharmaceutical industry at Pfizer Inc, Central Research Division, Groton, CT (1986-1994) before moving to Chiron Corporation (1994-2003) as Director of medicinal chemistry; he was promoted to Vice President, lead discovery and medicinal chemistry (2000). In October 2003, he was appointed Vice President of medicinal chemistry at Gilead Sciences. At Pfizer, he was responsible for the medicinal chemistry efforts that lead to the discovery of oral Substance P antagonist CP-99994 which became the basis for the discovery of the new anti-emetics. At Chiron he formulated macrobead technology for the synthesis and screening of compound libraries for HTS and built the medicinal chemistry department with focus on kinase inhibitors. At Gilead, he was an active proponent to develop a pharmacoenhancer devoid of antiviral activity to improve the pharmacokinetics of integrase inhibitor elvitegravir. These efforts led to the discovery of Cobicistat which is one of components of StribildTM that was approved by FDA in August 2012 for the treatment of HIV infection. He is co-inventor on patents of Cobicistat (US 8,148,374), StribildTM and Ledipasvir (US 8,273,341; Phase III). Furthermore, his group at Gilead has advanced numerous compounds into clinical development for the treatment of antiviral diseases, cancer and cardiovascular diseases. Dr. Desai obtained Ph.D. in organic chemistry from the M.S. University of Baroda in 1981 working with Dr. Sukh Dev and then carried out post-doctoral fellowships at Purdue University working with Professor Herbert C. Brown (19981-1983) and at Harvard University with Professor Elias J. Corey (1983-1986). During his postdoctoral studies, he worked on natural product isolation, development of asymmetric synthetic methods using organoboranes and total synthesis of complex natural products such as retigeranic acid, ?-trans bergamotene and ginkgolide B. He has co-authored >60 publications in peer reviewed journals and is an inventor on >25 issued patents. Furthermore, Dr. Desai is Editor-in-Chief for Annual Reports in Medicinal chemistry (2012-current), and have co-edited Comprehensive Medicinal Chemistry II (volume 7). In 2013, he co-edited book titled “Successful Strategies for the Discovery of Antiviral Drugs .
Principles of Physical Chemistry, Second Edition uniquely uses simple physical models as well as rigorous treatments for understanding molecular and supramolecular systems and processes. In this way the presentation assists students in developing an intuitive understanding of the subjects as well as skill in quantitative manipulations. The unifying nature of physical chemistry is emphasized in the book by its organization – beginning with atoms and molecules, and proceeding to molecular assemblies of increasing complexity, ending with the emergence of matter that carries information, i.e. the origin of life, a physicochemical process of unique importance. The aim is to show the broad scope and coherence of physical chemistry.
Transportation systems and vehicles play an important role in modern life. They would not be possible without fuel. This handbook gives a comprehensive overview of various types of fuels used to power vehicles of all kinds and the processes to produce these fuels. The main focus is on automotive fuels, however, aviation and marine fuels are described as well as alternative and novel fuels, such as ethanol, methanol, natural gas and others.
The book is not only valuable for students and graduated scientists from various industries like oil and automobile companies, but also for journalists interested in this field.
About the Author
Barbara Elvers studied chemistry at the University of Hamburg from 1970 to 1979 where she received her PhD in carbohydrate chemistry. After working in a research project in biochemistry at the university hospital in Hamburg she moved to the United States of America in 1980 where she was employed as a visiting scientist at SRI, Palo Alto, in the life science department. She started working for VCH in 1985, first as a freelance translator of textbooks in chemistry, and from 1987 onwards as an editor of Ullmann’s Encyclopedia. One of the main subjects of her editorial work was the acquisition of authors and articles in the field of energy generation and fuels. Dr. Elvers has been living in Hamburg since 1996, working as an editor for Ullmann’s and other reference works and for the Wiley-VCH journal Starch/Stärke.