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Principles of Multiscale Modeling
A systematic discussion of the fundamental principles, written by a leading contributor to the field.
Applied Stochastic Analysis
This is a textbook for advanced undergraduate students and beginning graduate students in applied mathematics. It presents the basic mathematical foundations of stochastic analysis (probability theory and stochastic processes) as well as some important practical tools and applications (e.g., the connection with differential equations, numerical methods, path integrals, random fields, statistical physics, chemical kinetics, and rare events). The book strikes a nice balance between mathematical formalism and intuitive arguments, a style that is most suited for applied mathematicians. Readers can learn both the rigorous treatment of stochastic analysis as well as practical applications in modeling and simulation. Numerous exercises nicely supplement the main exposition.
Mathematics Unlimited - 2001 and Beyond
This is a book guaranteed to delight the reader. It not only depicts the state of mathematics at the end of the century, but is also full of remarkable insights into its future de- velopment as we enter a new millennium. True to its title, the book extends beyond the spectrum of mathematics to in- clude contributions from other related sciences. You will enjoy reading the many stimulating contributions and gain insights into the astounding progress of mathematics and the perspectives for its future. One of the editors, Björn Eng- quist, is a world-renowned researcher in computational sci- ence and engineering. The second editor, Wilfried Schmid, is a distinguished mathematician at Harvard University. Likewi- se the authors are all foremost mathematicians and scien- tists, and their biographies and photographs appear at the end of the book. Unique in both form and content, this is a "must-read" for every mathematician and scientist and, in particular, for graduates still choosing their specialty. Limited collector's edition - an exclusive and timeless work. This special, numbered edition will be available until June 1, 2000. Firm orders only.
Molecular Modeling at the Atomic Scale
Although molecular modeling has been around for a while, the groundbreaking advancement of massively parallel supercomputers and novel algorithms for parallelization is shaping this field into an exciting new area. Developments in molecular modeling from experimental and computational techniques have enabled a wide range of biological applications.
Molecular Dynamics Simulation
Printed Edition of the Special Issue Published in Entropy
Introduction To Data Science
The book systematically introduces the basic contents of data science, including data preprocessing and basic methods of data analysis, handling special problems (e.g. text analysis), deep learning, and distributed systems.In addition to systematically introducing the basic content of data science from a theoretical point of view, the book also provides a large number of data analysis practice cases.
Quantum Biochemistry
Divided into five major parts, the two volumes of this ready reference cover the tailoring of theoretical methods for biochemical computations, as well as the many kinds of biomolecules, reaction and transition state elucidation, conformational flexibility determination, and drug design. Throughout, the chapters gradually build up from introductory level to comprehensive reviews of the latest research, and include all important compound classes, such as DNA, RNA, enzymes, vitamins, and heterocyclic compounds. The result is in-depth and vital knowledge for both readers already working in the field as well as those entering it. Includes contributions by Prof. Ada Yonath (Nobel Prize in Chemistry 2009) and Prof. Jerome Karle (Nobel Prize in Chemistry 1985).
Research in Progress
None
Annual Reports in Computational Chemistry
Annual Reports in Computational Chemistry provides timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. Broad coverage of computational chemistry and up-to-date information Each chapter reviews the most recent literature on a specific topic of interest to computational chemists
The Kohn-Sham Equation for Deformed Crystals
The solution to the Kohn-Sham equation in the density functional theory of the quantum many-body problem is studied in the context of the electronic structure of smoothly deformed macroscopic crystals. An analog of the classical Cauchy-Born rule for crystal lattices is established for the electronic structure of the deformed crystal under the following physical conditions: (1) the band structure of the undeformed crystal has a gap, i.e. the crystal is an insulator, (2) the charge density waves are stable, and (3) the macroscopic dielectric tensor is positive definite. The effective equation governing the piezoelectric effect of a material is rigorously derived. Along the way, the authors also establish a number of fundamental properties of the Kohn-Sham map.
