Perspectives on Theoretical Chemistry: Five Decades of Theoretical Chemistry Accounts and Theoretica Chimica ACTA

ISBN-13: 9783642442490 / Angielski / Miękka / 2014 / 226 str.

Christopher Cramer; Donald G. Truhlar

Opis

On the occasion of the 50th anniversary of the journal Theoretical Chemistry Accounts, leading researchers in theoretical chemistry present current and forward-looking perspectives on major developments in the field. Originally published in the journal, these outstanding contributions are now available in a hardcover print format. This collection will be of benefit in particular to those research groups and libraries that have chosen to have only electronic access to the journal.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 Wullen, Dong H. Zhang

Spis treści

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.

O autorze

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

Blurb

On the occasion of the 50th anniversary of the journal Theoretical Chemistry Accounts, leading researchers in theoretical chemistry present current and forward-looking perspectives on major developments in the field. Originally published in the journal, these outstanding contributions are now available in a hardcover print format. This collection will be of benefit in particular to those research groups and libraries that have chosen to have only electronic access to the journal.

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