Structure and dynamics

Similar, very detailed studies were made by Ebert [112] on water adsorbed on alumina with similar conclusions. Water adsorbed on zeolites showed a dielectric constant of only 14-21, indicating greatly reduced mobility of the water dipoles [113]. Similar results were found for ammonia adsorbed in Vycor glass [114]. Klier and Zettlemoyer [114a] have reviewed a number of aspects of the molecular structure and dynamics of water at the surface of an inorganic material. 

The above two references are comprehensive and individualistic surveys of symmetry, molecular structure and dynamics. 

Structure and dynamics of van der Waals complexes Faraday Disc. 97... 

Myers A B and Mathies R A 1987 Resonance Raman intensities A probe of excited-state structure and dynamics Biological Applications of Raman Spectroscopy yo 2, ed T G Spiro (New York Wiley-Interscience) pp 1-58... 

Radiation probes such as neutrons, x-rays and visible light are used to see the structure of physical systems tlirough elastic scattering experunents. Inelastic scattering experiments measure both the structural and dynamical correlations that exist in a physical system. For a system which is in thennodynamic equilibrium, the molecular dynamics create spatio-temporal correlations which are the manifestation of themial fluctuations around the equilibrium state. For a condensed phase system, dynamical correlations are intimately linked to its structure. For systems in equilibrium, linear response tiieory is an appropriate framework to use to inquire on the spatio-temporal correlations resulting from thennodynamic fluctuations. Appropriate response and correlation functions emerge naturally in this framework, and the role of theory is to understand these correlation fiinctions from first principles. This is the subject of section A3.3.2. 

Quack M 1989 Structure and dynamics of chiral molecules Angew. Chem. Int. Ed. Engl. 28 571-86... 

Vibrational spectroscopy provides detailed infonnation on both structure and dynamics of molecular species. Infrared (IR) and Raman spectroscopy are the most connnonly used methods, and will be covered in detail in this chapter. There exist other methods to obtain vibrational spectra, but those are somewhat more specialized and used less often. They are discussed in other chapters, and include inelastic neutron scattering (INS), helium atom scattering, electron energy loss spectroscopy (EELS), photoelectron spectroscopy, among others. 

Within physical chemistry, the long-lasting interest in IR spectroscopy lies in structural and dynamical characterization. Fligh resolution vibration-rotation spectroscopy in the gas phase reveals bond lengths, bond angles, molecular symmetry and force constants. Time-resolved IR spectroscopy characterizes reaction kinetics, vibrational lifetimes and relaxation processes. 

Kincaid J R 1995 Structure and dynamics of transient species using time-resolved resonance Raman-spectroscopy Biochemical Spectroscopy Methods Enzymol. vol 246, ed K Sauer (San Diego, CA Academic) pp 460-501... 

Bacic Z and Miller R E 1996 Molecular clusters structure and dynamics of weakly bound systems J. Phys. Chem. 100 12,945-59... 

Asher S A, Chi Z, Holtz J S W, Lednev I K, Karnoup A S and Sparrow M C 1998 UV resonance Raman studies of protein structure and dynamics XWf/r int. Conf on Raman Spectroscopy ed A M Heyns (New York Wley) pp 11-14... 

Barron L D, Hecht L, Bell A F and WIson G 1996 Raman optical activity an incisive probe of chirality and biomolecular structure and dynamics ICORS 96 XVth Int. Conf. on Raman Spectroscopy ed S A Asher and P B Stein (New York Wley) pp 1212-15... 

Richmond G L, Robinson J M and Shannon V L 1988 Second harmonic generation studies of interfacial structure and dynamics Prog. Surf. Sc/. 28 1-70... 

In sunnnary, the SFA is a versatile instrument that represents a unique platfonu for many present and fiiture implementations. Unlike any other experimental teclmique, the SFA yields quantitative insight into molecular dimensions, structures and dynamics under confinement. 

Porter G 1992 Chemistry in microtime The Chemical Bond Structure and Dynamics ed A Zewail (Boston Academic) pp 113-48... 

Methfessel M, Rodriguez C O and Andersen O K 1989 Fast full-potential calculations with a converged basis of atom-centered linear muffIn-tIn orbitals structural and dynamic properties of silicon Phys. Rev. B 40 2009-12... 

Alfe D, Kresse G and Glllan M J 2000 Structure and dynamics of liquid Iron under Earth s core conditions Phys. Rev. 

Reinhardt W P 1982 Complex coordinates in the theory of atomic and molecular structure and dynamics Ann. Rev. Phys. Chem. 35 223... 

Friberg S E and Liang Y-C 1987 Nonaqueous microemulsions Microemulsions Structure and Dynamics ed S E Friberg and Bothorel (Booa Raton, FL Chemioal Rubber Company) pp 79-91... 

Friberg S E and Bothorei P (eds) 1987 Microemulsions Structure and Dynamics (Boca Raton, FL Chemicai Rubber Company)... 

Chen S-FI, Fluang J S and Tartaglia P (eds) 1992 Structure and Dynamics of Strongly Interacting Colloids and Supramolecular Aggregates in Solution (Dordrecht Kluwer) pp 229-429... 

Ermolina I V, Fedotov V D and Feldman Yu D 1998 Structure and dynamic behaviour of protein molecules in solution Physioa A 249 347-52... 

Sachleben J R ef a/1998 Solution-state NMR studies of the surface structure and dynamics of semiconductor nanocrystals J. Phys. Chem. B 102 10 117... 

Vos M H, Jones M R, Hunter C N, Breton J, Lambry J C and Martin J L 1996 Femtosecond spectroscopy and vibrational coherence of membrane-bound RCs of Rhodobacfe/ sp/raero/des genetically modified at positions M210 and LI 81 The Reaction Center of Photosynthetic Bacteria—Structure and Dynamics ed M E Michel-Beyerle (Berlin Springer) pp 271-80... 

B.J. Leimkuhler, S. Reich, and R. D. Skeel. Integration methods for molecular dynamics. In Mathematical approaches to biomolecular structure and dynamics, Seiten 161-185, New York, 1996. Springer. 

Volkov, S.N. Conformational transitions and the mechanism of transmission of long-range effects in DNA. Preprint ITP-88-12E, Kiev (1988) 22 Krumhansl, J.A., Alexander, D.M. Nonlinear dynamics and conformational exitations in biomolecular materials. In Structure and dynamics nucleic acids and proteins. (Clementi, E., Sarma, R.H., eds) Adenine Press, New York (1983) 61-80... 

T. Schlick. Pursuing Laplace s vision on modern computers. In J. P. Mesirov, K. Schulten, and D. W. Sumners, editors. Mathematical Applications to Biomolecular Structure and Dynamics, volume 82 of IMA Volumes in Mathematics and Its Applications, pages 219-247, New York, New York, 1996. Springer-Verlag. 

Visuahzation and analysis of structure and dynamics simulation results. Free of charge for academic use. Available for different platforms. Imports TINKER results and accepts various file formats. hitp //www.csc.ji/gopenmol/... 

Lavery R and H Sklenar 1988. The Definition of Generalized Helicoidal Parameters and of A> Curvature for Irregular Nucleic Acids. Journal of Biomolecular Structure and Dynamics 5 63-91. 

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