Perspectives on Theoretical Chemistry
Springer Berlin (Verlag)
978-3-642-28444-1 (ISBN)
With contributions from Christopher J. Cramer, Gino A. DiLabio, Filipp Furche, Sophya Garashchuk, Peter M.W. Gill, Hua Guo, So Hirata, Brian K. Kendrick, Hans Lischka, Wenjian Liu, Fernando R. Ornellas, Irina Paci, Kirk A. Peterson, Markus Reiher, Jeffrey R. Reimers, Manuel Smeu, Seiichiro Ten-no, Diego Troya, Donald G. Truhlar, Christoph van Wüllen, Dong H. Zhang
Christopher J. Cramer, Department of Chemistry, University of Minnesota.
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.
Erscheint lt. Verlag | 22.3.2012 |
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Zusatzinfo | VI, 226 p. |
Verlagsort | Berlin |
Sprache | englisch |
Maße | 210 x 279 mm |
Gewicht | 846 g |
Themenwelt | Naturwissenschaften ► Chemie ► Physikalische Chemie |
Naturwissenschaften ► Physik / Astronomie ► Atom- / Kern- / Molekularphysik | |
Schlagworte | Electron Correlation Methods • Electronic structure theory • quantum hydrodynamics • Relativistic Fock Operator • Relativistic Quantum Chemistry • Theoretica Chimica Acta • Theoretical Chemistry Accounts • Wave Packet |
ISBN-10 | 3-642-28444-2 / 3642284442 |
ISBN-13 | 978-3-642-28444-1 / 9783642284441 |
Zustand | Neuware |
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