Perspectives on Theoretical Chemistry by Donald G. Truhlar
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Perspectives on Theoretical Chemistry

Perspectives on Theoretical Chemistry


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About the Book

Editorial - Fifty years of TCA.- Computational modeling of extended systems.- Nanoparticle morphology and aspect ratio effects in Ag/PVDF nanocomposites.- Toward ab initio refinement of protein X-ray crystal structures: interpreting and correlating structural fluctuations.- Conduction modulation of pi-stacked ethylbenzene wires on Si(100) with substituent groups.- Theoretical characterization of reaction dynamics in the gas phase and at interfaces.- Calculation of the zero-point energy from imaginary-time quantum trajectory dynamics in Cartesian coordinates.- Time-dependent wave packet propagation using quantum hydrodynamics.- Dynamics of collisions of hydroxyl radicals with fluorinated self-assembled monolayers.- A full-dimensional time-dependent wave packet study of the OH+CO - H+CO2 reaction.- Electronic structure theory: present and future challenges.- Electron correlation methods based on the random phase approximation.- Uniform electron gases.- Explicitly correlated wave functions: summary and perspective.- Theoretical chemistry: current applications to photochemistry and thermochemistry.- Electronically excited states and photodynamics: a continuing challenge.- Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges.- Negative energy states in relativistic quantum chemistry.- Fully relativistic theories and methods for NMR parameters.- Exact decoupling of the relativistic Fock operator.


About the Author: Professor Christopher J. Cramer is the Editor and Professor Donald G. Truhlar is the Chief Advisory Editor of the journal Theoretical Chemistry Accounts


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Product Details
  • ISBN-13: 9783642442490
  • Publisher: Springer-Verlag Berlin and Heidelberg GmbH & Co. KG
  • Binding: Paperback
  • Height: 279 mm
  • No of Pages: 226
  • Series Title: English
  • Sub Title: Five Decades of Theoretical Chemistry Accounts and Theoretica Chimica ACTA
  • Width: 210 mm
  • ISBN-10: 3642442498
  • Publisher Date: 13 Apr 2014
  • Edition: 2012 ed.
  • Language: English
  • Returnable: Y
  • Spine Width: 12 mm
  • Weight: 580 gr


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