Download Modeling Solvent Environments: Applications to Simulations by Chérif F. Matta PDF

By Chérif F. Matta

A finished view of the present equipment for modeling solvent environments with contributions from the best researchers within the box. all through, the emphasis is put on the appliance of such versions in simulation reports of organic strategies, even supposing the assurance is adequately wide to increase to different platforms besides. As such, this monograph treats an entire diversity of issues, from statistical mechanics-based techniques to well known suggest box formalisms, coarse-grained solvent types, extra tested particular, totally atomic solvent types, and up to date advances in utilizing ab initio equipment for modeling solvent homes.

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Sedik, C. F. Matta; Effect of absolute laser phase on reaction paths in laser-induced chemical reactions. J. Chem. Phys. 2004, 121, 7764–7775. A. D. Bandrauk, E. S. Sedik, C. F. Matta; Laser control of reaction paths in ionmolecule reactions. Mol. Phys. 2006, 104, 95–102. J. C. Polanyi; Some concepts in reaction dynamics (Nobel Lecture, 8 December, 1986). Chem. Script. 1987, 27, 229–247. B. Pullman The Atom in the History of Human Thought; Oxford University Press: Oxford, 2004. E. R. Scerri The Periodic Table: Its Story and Its Significance; Oxford University Press: Oxford, 2006.

Lluís Companys 23 E-08010 Barcelona Spain Donald F. es Ajit J. it Alejandro J. ar Thom Vreven Gaussian, Inc. 340 Quinnipiac Street, Building 40 Wallingford, CT 06492 Stacey D. ca Ada Yonath Weizmann Institute of Science The Helen and Milton A. uk Part One Novel Theoretical, Computational, and Experimental Methods and Techniques Quantum Biochemistry. Edited by Chérif F. Matta Copyright Ó 2010 WILEY-VCH Verlag GmbH & Co. 1 Introduction Professors Bernard and Alberte Pullman were among the first and most important researchers to apply the notions of quantum mechanics to a great number of molecules of biological importance.

C. F. Matta, N. Castillo, R. J. Boyd; Atomic contributions to bond dissociation energies in aliphatic hydrocarbons. J. Chem. Phys. 2006, 125, 204103_1–204103_13. C. F. Matta, A. A. Arabi, T. A. Keith; Atomic Partitioning of the Dissociation Energy of the PO(H) Bond in Hydrogen Phosphate Anion (HPO42-): Disentangling the Effect of Mg2 þ . J. Phys. Chem. A 2007, 111, 8864–8872. A. A. Arabi, C. F. Matta; Where is energy stored in adenosine triphosphate? J. Phys. Chem. A 2009, 113, 3360–3368. J. Hernandez-Trujillo, C.

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