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1.
D.L. Mills 《Applied Physics A: Materials Science & Processing》2007,87(3):427-431
This paper begins with some historical remarks regarding the author’s early interest in the use of electron energy loss spectroscopy
to probe dynamical phenomena on crystal surfaces. We then discuss the physical nature of the interactions responsible for
vibrational and spin waves losses, with attention to their role in related phenomena.
PACS 61.14.-x; 68.35.Ja; 68.49.Jk; 68.49.Uv 相似文献
2.
Dehydrogenation of alcohols into aldehydes and ketones by Ru3(CO)12/PPh3 based homogeneous catalysis has been investigated as an alternative for the classical Oppenauer oxidation. Several catalytic systems have been screened in the Oppenauer-like oxidation of alcohols. A systematic study of various combinations of Ru3(CO)12, mono- and bidentate ligands and hydride acceptors was performed to enable dehydrogenation of primary alcohols to stop at the aldehyde stage. Among many H-acceptors screened, diphenylacetylene (tolane) proved the most suitable judged from its smooth reduction. Electron rich and deficient analogues of tolane have been synthesized and, based on competition experiments between these H-acceptors, a tentative catalytic cycle for the Ru3(CO)12/PPh3-catalyzed dehydrogenations has been proposed. 相似文献
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Parameterization of peptide 13C carbonyl chemical shielding anisotropy in molecular dynamics simulations. 总被引:1,自引:0,他引:1
Daniel M Jordan K Maria Mills Ioan Andricioaei Akash Bhattacharya Kim Palmo Erik R P Zuiderweg 《Chemphyschem》2007,8(9):1375-1385
NMR chemical shielding anisotropy (CSA) relaxation is an important tool in the study of dynamical processes in proteins and nucleic acids in solution. Herein, we investigate how dynamical variations in local geometry affect the chemical shielding anisotropy relaxation of the carbonyl carbon nucleus, using the following protocol: 1) Using density functional theory, the carbonyl (13)C' CSA is computed for 103 conformations of the model peptide group N-methylacetamide (NMA). 2) The variations in computed (13)C' CSA parameters are fitted against quadratic hypersurfaces containing cross terms between the variables. 3) The predictive quality of the CSA hypersurfaces is validated by comparing the predicted and de novo calculated (13)C' CSAs for 20 molecular dynamics snapshots. 4) The CSA fluctuations and their autocorrelation and cross correlation functions due to bond-length and bond-angle distortions are predicted for a chemistry Harvard molecular mechanics (CHARMM) molecular dynamics trajectory of Ca(2+)-saturated calmodulin and GB3 from the hypersurfaces, as well as for a molecular dynamics (MD) simulation of an NMA trimer using a quantum mechanically correct forcefield. We find that the fluctuations can be represented by a 0.93 scaling factor of the CSA tensor for both R(1) and R(2) relaxations for residues in helix, coil, and sheet alike. This result is important, as it establishes that (13)C' relaxation is a valid tool for measurement of interesting dynamical events in proteins. 相似文献
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Infrared spectra of the trans and the cis isomers of nitrous acid, both HONO and DONO, have been observed in the gas phase using a Fourier transform interferometer with a resolution of about 0.05 cm?1 from 4000 to 500 cm?1. Rotational analyses are reported on eleven of the fundamentals and some overtones. 相似文献
10.
T. P. Cheng H. D. Anderson D. S. Mills V. L. Spate C. K. Baskett J. S. Morris 《Journal of Radioanalytical and Nuclear Chemistry》1997,217(2):171-174
An instrumental neutron activation analysis (INAA) technique, based on the19F(n,)20F reaction, has been development for the determination of fluoride in bone. The purpose was to study fluoride distribution in different kinds of bone samples using a rabbit model. The rationale for the study stems from the posible correlation between fluoride in bone and osteoporosis. The sodium concentration in the bone was used to correct the20F peak area for the23F(n,)20F contribution. Two secondary standards, teflon tape and teflon coated dacron line, were used to quantify fluoride concentration. They proved to be stable and consistent with respect to their fluoride concentration. Bone specimens from 10 sites and two tooth samples were analyzed for fluoride. Fluoride concentration ranged from 305 ppm in the tibia long bone to 585 ppm in the humerus trochanter end and the magnitude of fluoride concentration levels is age depdentent. The detection limit of the fluoride is approximately 5 ppm using a 100 mg bone sample. 相似文献