Annual Reports in Computational Chemistry - download pdf or read online

By Ralph A. Wheeler

ISBN-10: 0444535527

ISBN-13: 9780444535528

Annual experiences in Computational Chemistry is a brand new periodical supplying well timed and significant stories of significant subject matters in computational chemistry as utilized to all chemical disciplines. themes lined comprise quantum chemistry, molecular mechanics, strength fields, chemical schooling, and functions in educational and business settings. each one quantity is prepared into (thematic) sections with contributions written via specialists. targeting the latest literature and advances within the box, every one article covers a selected subject of significance to computational chemists. Annual studies in Computational Chemistry is a "must" for researchers and scholars wishing to stick up to date on present advancements in computational chemistry. * huge insurance of computational chemistry and up to date details * subject matters coated comprise bioinformatics, drug discovery, protein NMR, simulation methodologies, and functions in educational and commercial settings * each one bankruptcy experiences the latest literature on a selected subject of curiosity to computational chemists

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Graphical processing units for quantum chemistry. Comput. Sci. Eng. 2008, 10(6), 26—34. 21. J. Quantum chemistry on graphical processing units. 1. Strategies for two-electron integral evaluation. J. Chem. Theory Comput. 2008, 4(2), 222—31. Quantum Chemistry on Graphics Processing Units 35 22. R. One- and two-electron integrals over Cartesian Gaussian func­ tions. J. Comput. Phys. 1978, 26, 218—31. 23. J. Quantum chemistry on graphical processing units. 2. Direct selfconsistent-field implementation.

16. L. A Primer in Density Functional Theory, Lecture Notes in Physics, Springer Verlag, Berlin, 2003. 17. , Jansık, B. Linear-scaling implementation of molecular electronic self-consistent field theory. J. Chem. Phys. 2007, 126, 114110. 18. Yasuda, K. Two-electron integral evaluation on the graphics processor unit. J. Comput. Chem. 2007, 29(3), 334—42. 19. F. Evaluation of molecular integrals over Gaussian basis functions. J. Chem. Phys. 1976, 65, 111—16. 20. J. Graphical processing units for quantum chemistry.

L. Uncontracted Rys quadrature implementation of up to g functions on graphical processing units. J. Chem. Theory Comput. 2010, 6(3), 696—704. 27. Yasuda, K. Accelerating density functional calculations with graphics processing unit. J. Chem. Theory Comput. 2008, 4(8), 1230—6. 28. , Fiolhais, C. Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. Phys. Rev. B 1992, 46, 6671—87. 29. com (Accessed March 14, 2010). 30. R. Massively multicore parallelization of Kohn-Sham theory.

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Annual Reports in Computational Chemistry by Ralph A. Wheeler

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