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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undamentals of General, Organic, and Biological Chemistry by McMurry, Ballantine, Hoeger, and Peterson provides background in chemistry and biochemistry with a relatable context to ensure students of all disciplines gain an appreciation of chemistry’s significance in everyday life.
Known for its clarity and concise presentation, this book balances chemical concepts with examples, drawn from students’ everyday lives and experiences, to explain the quantitative aspects of chemistry and provide deeper insight into theoretical principles. The Seventh Edition focuses on making connections between General, Organic, and Biological Chemistry through a number of new and updated features — including all-new Mastering Reactions boxes, Chemistry in Action boxes, new and revised chapter problems that strengthen the ties between major concepts in each chapter, practical applications, and much more.
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 .
This supplement can be used in any analytical chemistry course. The exercises teach students how to use Microsoft Excel using applications from statistics, data analysis equilibrium calculations, curve fitting, and more. Operations include everything from basic arithmetic and cell formatting to Solver, Goal Seek, and the Data Analysis Toolpak. The authors show students how to use a spreadsheet to construct log diagrams and to plot the results. Statistical data treatment includes descriptive statistics, linear regression, hypothesis testing, and analysis of variance. Tutorial exercises include nonlinear regression such as fitting the Van Deemter equation, fitting kinetics data, determining error coefficients in spectrophotometry, and calculating titration curves. Additional features include solving complex systems of equilibrium equations and advanced graphical methods: error bars, charts with insets, matrices and determinants, and much more.
About the Author
F. James Holler is a Professor of Chemistry and recipient of the Alumni Association Great Teacher Award at the University of Kentucky. He received his Ph.D. from Michigan State University. In addition to his role as co-author of several best-selling texts, he is co-creator of the world-famous Periodic Table of Comic Books.
Stanley R. Crouch is Professor Emeritus at Michigan State University. He received his undergraduate and M.S. degrees from Stanford University and his Ph.D. in analytical chemistry from the University of Illinois. He is the recipient of the 2001 American Chemical Society Division of Analytical Chemistry Award in Chemical Instrumentation and the 1996 ACS Division of Analytical Chemistry Award for Excellence in Teaching.
This book, the fourth in a series of Understanding Chemistry books, deals with Basic Chemistry.
Written for students taking either the University of Cambridge O-level examinations or the GCSE examinations, this textbook covers essential topics under both stipulated chemistry syllabi. The book is written in such a way as to guide the reader through the understanding and applications of basic essential chemical concepts by introducing a discourse feature — the asking and answering of questions — that stimulates coherent thinking and hence, elucidates ideas. Based on the Socratic Method, questions are implanted throughout the book to help facilitate the reader’s development in forming logical conclusions of concepts. The book helps students to master fundamental chemical concepts in a simple way.
Readership: O level students and teaching professionals in Chemistry.