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Read e-book online Annual Reports in Computational Chemistry PDF

By Ralph A. Wheeler

Annual stories in Computational Chemistry is a brand new periodical offering well timed and important stories of vital 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 commercial settings. each one quantity is prepared into (thematic) sections with contributions written through specialists. targeting the latest literature and advances within the box, every one article covers a selected subject of significance to computational chemists. Annual experiences in Computational Chemistry is a "must" for researchers and scholars wishing to stick updated on present advancements in computational chemistry. * vast assurance of computational chemistry and up to date details * issues lined comprise bioinformatics, drug discovery, protein NMR, simulation methodologies, and purposes in educational and business settings * every one bankruptcy studies the latest literature on a selected subject of curiosity to computational chemists

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Accel­ erating resolution-of-the-identity second-order Møller-Plesset quantum chemistry calculations with graphical processing units. J. Phys. Chem. A 2008, 112(10), 2049—57. 39. , Aspuru-Guzik, A. Accelerating correlated quantum chemistry calculations using graphical processing units and a mixed preci­ sion matrix multiplication library. J. Chem. Theory Comput. 2010, 6(1), 135—44. 40. p=61 (Accessed March 6, 2010). 41. , Alder, B. Quantum Monte Carlo. Science 1986, 231(4738), 555—60. 42. , III, Schro¨der, P.

2005, 15, 164—70. 2. , Karplus, M. Free energy simulations come of age: Protein-ligand recognition. Acc. Chem. Res. 2002, 35, 430—7. 3. E. Computation of free energy. Helv. Chim. Acta 2002, 85, 3113—29. 4. A. Free energy calculations: Applications to chemical and biochemical phenomena. Chem. Rev. 1993, 93, 2395—417. 5. A. Computational alchemy. Annu. Rev. Phys. Chem. 1992, 43, 407—35. 6. M. Free-energy via molecular simulation–applications to chemical and biomolecular systems. Annu. Rev. Biophys.

A. Free energy calculations: Applications to chemical and biochemical phenomena. Chem. Rev. 1993, 93, 2395—417. 5. A. Computational alchemy. Annu. Rev. Phys. Chem. 1992, 43, 407—35. 6. M. Free-energy via molecular simulation–applications to chemical and biomolecular systems. Annu. Rev. Biophys. Biophys. Chem. 1989, 18, 431—92. 7. L. Free energy calculations, a breakthrough for modeling organic chemistry in solution. Acc. Chem. Res. 1989, 22, 184—9. 8. , Acevedo, O. Multidimensional exploration of valley-ridge inflection points on potential energy surfaces.

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