Mathematical Methods for Molecular Science

John E. Straub is Professor of Chemistry at Boston University.  He received his B.S. in Chemistry from the University of Maryland at College Park, where he worked with Millard H. Alexander, and his Ph.D. in Chemical Physics from Columbia University, where he worked with Bruce J. Berne. He was a NIH Postdoctoral Fellow at Harvard University, where he worked with Martin Karplus.  He has been a visiting professor at The Hebrew University of Jerusalem, Nagoya University in Japan, Montana State University, and Université Grenoble Alpes. His research in theoretical and computational molecular science explores the dynamics and thermodynamics of proteins, membranes, and complex molecular assemblies, as well as algorithmic development for optimization, enhanced sampling, and long-time dynamics. He has served as President of the Telluride Science Research Center (TSRC), as Phi Beta Kappa National Visiting Scholar, and as Associate Editor of The Journal of Chemical Physics.

• Introduction1 Functions and coordinate systems2 Complex numbers and logarithms3 Differentiation in one and many dimensions4 Scalars, vectors, and vector algebra5 Scalar and vector operators6 Extremizing functions of many variables7 Integration in one and many dimensions8 Sequences, series, and expansions9 Fundamentals of probability and statistics10 Ordinary differential equations11 More ordinary differential equations12 Partial differential equations13 Fourier series, Fourier transforms, and harmonic analysis14 Matrices and matrix algebra15 Eigenvalues and eigenvectors16 Geometric transforms and molecular symmetryBibliography; Index; Colophon

"John Straub has written an excellent textbook for undergraduates who have taken Calculus II and want to major in chemistry, biology, or physics. I used this wonderful book as the primary text in the one-semester course Math for Chemistry we teach at NYU. Because the book covers many math topics important for scientific applications, it allows instructors to select and include as many areas as needed and as time permits. The figures and problems help illustrate and expand upon key concepts. It is evident that the author has poured much love and craft into this beautiful book." --Tamar Schlick, New York University"This excellent book is unique in its accessibility as well as depth. It represents a great and self-contained pathway to teach mathematical skills to students of molecular sciences. I used it in my physical chemistry course along with textbooks by McQuarrie and Atkins, but found that Straub’s book was the great equalizer that made those textbooks equally accessible to all students in my course, including biochemistry and materials science majors. The book clearly reflects Straub’s passion for sharing knowledge and is one to stand the test of time." --Pratyush Tiwary, University of Maryland "This is a fantastic resource for students in undergraduate physical chemistry and graduate statistical mechanics and quantum chemistry. It provides students with a quick way to learn the tools they need, and demystifies math in a way that will give students confidence. The book has a lot of interesting problems for practice and is beautifully written." --Arun Yethiraj, University of Wisconsin