Molecular electrostatic potentials : concepts and applications /: concepts and applications. (1996)

• Record Type: Book
• Further Information: Note: Edited by Jane S. Murray, Kalidas Sen.
• Other Names: Murray, J. S (Jane S.); Sen, K. D (Kali Das), 1948-
• Contents: MEP, a tool for interpretation and prediction : from molecular structure to solvation effects / J. Tomasi, B. Mennucci and R. Cammi -- Molecular electrostatic potentials from density functional theory / Andreas M. Köster, Martin Leboeuf and Dennis R. Salahub -- The use of electrostatic potential fields in QSAR and QSPR / C.M. Breneman and Martin Martinov -- Generalization of the molecular electrostatic potential for the study of noncovalent interactions / Modesto Orozcoa and Francisco J. Luqueb -- Molecular recognition via electrostatic potential topography / Shridhar R. Gadre, Pravin K. Bhadane, Savita S. Pundlik and Subhash S. Pingale -- Molecular electrostatic potentials and fields : hydrogen bonding, recognition, reactivity and modelling / P.C. Mishra and Anil Kumar -- Molecular electrostatic potentials for large systems / M. Krack and K. Jug -- Protein electrostatics / G. Náray-Szabó -- The Lorentz-Debye-Sack theory and dielectric screening of electrostatic effects in proteins and nucleic acids / Ernest L. Mehler -- Modelling intrinsic basicities : the use of the electrostatic potentials and the atoms-in-molecules theory / M. Alcamí, O. Mó and M. Yáñez -- Computed electrostatic potentials in molecules, clusters, solids and biosystems containing transition metals / Marc Bénard -- Studies on the molecular electrostatic potential inside the microporous material and its relevance to their catalytic activity / R. Vetrivela, R.C. Deka, A. Chatterjee, M. Kubo, E. Broclawik and A. Miyamoto -- X-ray diffraction and the potential distribution in crystals / Dirk Feil -- Molecular electrostatic potentials vs. DFT descriptors of reactivity / P. Geerlings, W. Langenaeker, F. De Proft and A. Baeten -- Electrostatic potential, bond density and bond order in molecules and clusters / N.H. March -- Relationships of electrostatic potentials to intrinsic molecular properties / Peter Politzer and Jane S. Murray.
• Publisher Details: Place of publication not identified : Elsevier Science
• Publication Date: 1996
• Extent: 1 online resource (664 pages)
• Subjects: 541.2/8; Quantum chemistry; Electromotive force; Chemical reaction, Conditions and laws of; Chemical reaction, Conditions and laws of; Electromotive force; Quantum chemistry; Chimie quantique; Réactions chimiques; Aufsatzsammlung; Molekül; Potenzial (Physik); Molekül; Potenzial (Physik); Aufsatzsammlung
• Languages: English
• ISBNs: 9780080536859; 0080536859
• Access Rights: Legal Deposit; Only available on premises controlled by the deposit library and to one user at any one time; The Legal Deposit Libraries (Non-Print Works) Regulations (UK).
• Access Usage: Restricted: Printing from this resource is governed by The Legal Deposit Libraries (Non-Print Works) Regulations (UK) and UK copyright law currently in force.