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000779218 020__ $$a9783319410937$$q(electronic book)
000779218 020__ $$a3319410938$$q(electronic book)
000779218 020__ $$z9783319410920
000779218 0247_ $$a10.1007/978-3-319-41093-7$$2doi
000779218 035__ $$aSP(OCoLC)ocn970658990
000779218 035__ $$aSP(OCoLC)970658990
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000779218 049__ $$aISEA
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000779218 08204 $$a541$$223
000779218 1001_ $$aTeixeira, José$$q(Teixeira-Dias),$$eauthor.
000779218 24510 $$aMolecular physical chemistry :$$ba computer-based approach using Mathematica® and Gaussian /$$cJosé J. C. Teixeira-Dias.
000779218 264_1 $$aCham, Switzerland :$$bSpringer,$$c2017.
000779218 300__ $$a1 online resource (xiv, 457 pages) :$$billustrations
000779218 336__ $$atext$$btxt$$2rdacontent
000779218 337__ $$acomputer$$bc$$2rdamedia
000779218 338__ $$aonline resource$$bcr$$2rdacarrier
000779218 504__ $$aIncludes bibliographical references and index.
000779218 5050_ $$aThermodynamics -- Chemical Kinetics -- Schrödinger Equation -- Molecular Symmetry -- Molecular Structure -- Crystals -- Water -- Appendix -- Solutions to the Exercises.
000779218 506__ $$aAccess limited to authorized users.
000779218 520__ $$aThis is the physical chemistry textbook for students with an affinity for computers! It offers basic and advanced knowledge for students in the second year of chemistry masters studies and beyond. In seven chapters, the book presents thermodynamics, chemical kinetics, quantum mechanics and molecular structure (including an introduction to quantum chemical calculations), molecular symmetry and crystals. The application of physical-chemical knowledge and problem solving is demonstrated in a chapter on water, treating both the water molecule as well as water in condensed phases. This book presents the subjects on the basis of examples, exploring and running computer programs (Mathematica®), discussing the results of molecular orbital calculations (performed using Gaussian) on small molecules and turning to suitable reference works to obtain thermodynamic data. Selected Mathematica® codes are explained at the end of each chapter and cross-referenced with the text, enabling students to plot functions, solve equations, fit data, normalize probability functions, manipulate matrices and test physical models. In addition, the book presents clear and step-by-step explanations and provides detailed and complete answers to all exercises. In this way, it creates an active learning environment that can prepare students for pursuing their own research projects. Students who are not yet familiar with Mathematica® or Gaussian will find a valuable introduction to computer-based problem solving in the molecular sciences.
000779218 588__ $$aOnline resource; title from PDF title page (SpringerLink, viewed January 30, 2017).
000779218 650_0 $$aChemistry, Physical and theoretical$$xData processing.
000779218 852__ $$bebk
000779218 85640 $$3SpringerLink$$uhttps://univsouthin.idm.oclc.org/login?url=http://link.springer.com/10.1007/978-3-319-41093-7$$zOnline Access$$91397441.1
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