Molecular stiucture

Huang Z, Yu W, Lin Z (2006) Exploration of the full conformational landscapes of gaseous aromatic amino acid phenylalanine An ab initio study. Journal of Molecular Stiucture THEOCHEM 758 195-202... 

Fig. 5.6 (a) Molecular stiucture of R-chymotrypsin. (b) Chemical stiucture of amino-add-functionalized gold nanoparticles and SPNA-derived substrates, (c) Schematic representation of monolayer-controUed diffusion of the substrate into and the product away from the active pocket of nanoparticlebound ChT (Reprinted with permission from You et al. [110]. Copyright 2009 American Chemical Society)... 

Other spectroscopic techniques also may be applied to the resolution of molecular stiucture. For now, one general method may be Uhistrated by the MOssbauer elucidation of the structure of l Cl4Brj. By analogy with l C (Fig. 6.26a), we might expect a bridged structure with either chloro or biomo bridges (Fig. 6.26b-d). The experimen-... 

McHale JM, Auroux A, Perrotta AJ, Navrotsky A (1997) Surface energies and thermodynamic phase stability in nanocrystalline aluminas. Science 277 788-791 Molteni C, Martonak R, Parrinello M (2001) First principles molecular dynamics simulations of pressure-induced stiuctural transformations in silicon clusters. J Chem Phys 114 5358-5365 Murray CB, Norris DJ, Bawendi MG (1993) Synthesis and characterization of nearly monodisperse CdE (E = S, Se, Te) semiconductor nanocrystallites. J Am Chem Soc 115 8706-8715 Onodera A (1972) Kinetics of polymorphic transitions of cadmium chalcogenides under high pressure. Rev Phys Chem Japan 41 1... 

Paquette J, Reeder RJ (1995) Relatiortship between sttrface stiucture, growth mechanism, and trace element incorporation in calcite. Geochim Cosmochim Acta 59 735-751 Phakey PP, Leonard JR (1970) Dislocatiorts and farrlt sttrfaces in natural apatite. J Appl Crystallogr 3 38-44 Pina C, Becker U, Risthaus P, Bosbach D, Putiris A (1998) Molecular-scale mecharrisms of crystal growth in barite. Nature 395 483-486... 

Plasticizer participation in stiucture formation is still a matter of discussion. This begun with Staudinger s experiment in which he has obtained and identified a PVC degradation product of reaction with nitric acid. Since this experiment, the helical unit having molecular weight of 875 and 28 carbon atoms is considered to be a basic stmctural unit of PVC. This stmctural element after folding has a length of 16.5 D precisely the same as is... 

Hu SM, Zhang RH, Zhang XT (2000) A shidy of near- and super-critical fluids using diamond anvil cell and in situ FT-IR spectroscopy Acta Geologica Sinica-English Edition 74 412-417 Impey RW, Klein ML, McDonald IR (1981) Molecular dynamics study of the stiucture of water at high temperatures and density. J Chem Phys 74 647-652... 

Tarasevich, Y.I., et al.. Study of the stiucture of a surface-porous adsorbent using the gas chromatographic version of the molecular probe method, Adsorpt. Sci. Technol., 10, 147-154 (1994). 

Miller D, Lechuga-BaUesteros D (2006) Rapid assessment of the stiuctural relaxation behavior of amorphous pharmaceutical solids effect of residual water on molecular mobility. Pharm Res 23 2291-2305... 

Vibrational spectroscopy was a forerunner of molecular mechanics in the sense that spectroscopists used many of the basic methods used in molecular mechanics to calculate spectra, long before it was possible to calculate stiuctures. It was early found that a purely diagonal force field was less accurate than desired, and that cross terms could improve the quality of the spectra calculated. One of these cross terms was a stretch-bend term. It has the form shown in Eq. (4.12) ... 

Measurements of stress-strain and swelling are the conventional techniques used for the characterization of elastomers. In order to understand events at the molecular scale from macroscopic measurements, one has to use a theoretical model of the system. This is one of the reasons why the elementary and more advanced models introduced above have been extremely usefiil and popular. Molecular spectroscopy provides a direct means of observing molecular scale. Below, we discuss several spectroscopic techniques for determining stiucture-property relations of elastomers. 

Similarity Searching There are two types of similarity searching procedures— also called LEVS— that are classified according to the dimensionality of their feature descriptors. 2-D methods employ structural FPs or vector-based descriptors as described in Sects. 1.2.1 and 1.2.2, while the corresponding 3-D methods involve matching pharmacophores [153, 220-223] or molecular shapes [224-226]. Since 3-D methods appear to contain more stiuctural information such as stereochemistry, which in many cases is important for activity, it is surprising that 2-D methods tend to outperform or at least perform comparably to 3-D methods. There are... 

Howard BJ, Dyke TR, Klemperer W (1984) The molecular beam spectrum and the stiucture of the hydrogen fluoride dimer. J Chem Phys 81 5417... 

Kollman PA, Massova I, Reyes C, Kuhn B, Huo SH, Chong L, Lee M, Lee T, Duan Y, Wang W, Donini O, Cieplak P, Srini-vasan J, Case DA, Cheatham TE (2000) Calculating stiuctures and free energies of complex molecules combining molecular mechanics and continuum models. Acc Chem Res 33(12) 889-897. doi 10.1021/Ar000033j... 

Y. Xiang, 1. Du, M.M. Smedskjaer, l.C. Mauro, Stiucture and properties of sodium aluminosilicate glasses from molecular dynamics simulations. J. Chem. Phys. 139,079904 (2013)... 

J.K. Christie, A. Tilocca, Molecular dynantics simulations and stiuctural descriptors of... 

Fig. 21 LC and SFC enantioseparations of propranolol on a derivatized tyrosine Pi ride CSP. Mobile-phase conditions LC, 95 5 hexane/(ethanol containing 1% n-propylamine) (v/v) SFC, 90/10 carbon dioxide/(methanol containing 1% n-propylamine) (v/v) [179]. Molecular modeling results are presented for (a) optimized structure of (/J)-propranolol without CO2 and (b) optimized stiucture of (/J)-propranolol with CO2. The intramolecular hydrogen bonding is denoted by an arrow (adapted from [183])...

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