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Post-shock relaxation in crystalline nitromethane.
Rivera-Rivera LA, Sewell TD, Thompson DL. Rivera-Rivera LA, et al. J Chem Phys. 2013 Feb 28;138(8):084512. doi: 10.1063/1.4792438. J Chem Phys. 2013. PMID: 23464165
The forces were described by the fully flexible non-reactive Sorescu-Rice-Thompson force field [D. C. Sorescu, B. M. Rice, and D. L. Thompson, J. Phys. Chem. B 104, 8406 (2000)]. ...
The forces were described by the fully flexible non-reactive Sorescu-Rice-Thompson force field [D. C. Sorescu, B. M. Rice, and …
Stabilization of alpha-chymotrypsin upon PEGylation correlates with reduced structural dynamics.
Rodríguez-Martínez JA, Solá RJ, Castillo B, Cintrón-Colón HR, Rivera-Rivera I, Barletta G, Griebenow K. Rodríguez-Martínez JA, et al. Biotechnol Bioeng. 2008 Dec 15;101(6):1142-9. doi: 10.1002/bit.22014. Biotechnol Bioeng. 2008. PMID: 18781698 Free PMC article.
The increase in stability was found to be independent of the PEG M(W) and it leveled off after an average of four PEG molecules were bound to alpha-CT. Fourier-transformed infrared (FTIR) H/D exchange experiments were conducted to characterize the conformational dyn …
The increase in stability was found to be independent of the PEG M(W) and it leveled off after an average of four PEG molecules were …
CMM-RS potential for characterization of the properties of the halogen-bonded OC-Cl2 complex, and a comparison with hydrogen-bonded OC-HCl.
Springer SD, Rivera-Rivera LA, McElmurry BA, Wang Z, Leonov II, Lucchese RR, Legon AC, Bevan JW. Springer SD, et al. J Phys Chem A. 2012 Feb 2;116(4):1213-23. doi: 10.1021/jp209870x. Epub 2012 Jan 23. J Phys Chem A. 2012. PMID: 22176491
This compound-model morphed potential with radial shifting (CMM-RS) was then used to make more accurate predictions of properties of the OC-35Cl2 complex including D(e) = 544(5) cm-1, D0 = 397(5) cm-1, nu3 = 56.43(4) cm-1, and nu(b)1 = 85.43(4) cm-1. ...
This compound-model morphed potential with radial shifting (CMM-RS) was then used to make more accurate predictions of properties of the OC- …