Xinrui Yu, Ph.D. - Publications
Affiliations: | Chemical and Biological Engineering | Northwestern University, Evanston, IL |
Area:
multiscale modeling, complex kinetics modeling, environmental catalysis, novel biochemical pathways, and polymerization/depolymerization kineticsYear | Citation | Score | |||
---|---|---|---|---|---|
2012 | Yu X, Broadbelt LJ. Kinetic study of 1,5-hydrogen transfer reactions of methyl acrylate and butyl acrylate using quantum chemistry Macromolecular Theory and Simulations. 21: 461-469. DOI: 10.1002/Mats.201200005 | 0.571 | |||
2009 | Khan SS, Yu X, Wade JR, Malmgren RD, Broadbelt LJ. Thermochemistry of radicals and molecules relevant to atmospheric chemistry: Determination of group additivity values using G3//B3LYP Theory Journal of Physical Chemistry A. 113: 5176-5194. PMID 19338326 DOI: 10.1021/Jp809361Y | 0.61 | |||
2008 | Yu X, Pfaendtner J, Broadbelt LJ. Ab initio study of acrylate polymerization reactions: methyl methacrylate and methyl acrylate propagation. The Journal of Physical Chemistry. A. 112: 6772-82. PMID 18588274 DOI: 10.1021/Jp800643A | 0.634 | |||
2008 | Yu X, Levine SE, Broadbelt LJ. Kinetic study of the copolymerization of methyl methacrylate and methyl acrylate using quantum chemistry Macromolecules. 41: 8242-8251. DOI: 10.1021/Ma801241P | 0.633 | |||
2007 | Pfaendtner J, Yu X, Broadbelt LJ. The 1-D hindered rotor approximation Theoretical Chemistry Accounts. 118: 881-898. DOI: 10.1007/S00214-007-0376-5 | 0.584 | |||
2006 | Pfaendtner J, Yu X, Broadbelt LJ. Quantum chemical investigation of low-temperature intramolecular hydrogen transfer reactions of hydrocarbons. The Journal of Physical Chemistry. A. 110: 10863-71. PMID 16970383 DOI: 10.1021/Jp061649E | 0.626 | |||
2006 | Bebe S, Yu X, Hutchinson RA, Broadbelt LJ. Estimation of free radical polymerization rate coefficients using computational chemistry Macromolecular Symposia. 243: 179-189. DOI: 10.1002/Masy.200651117 | 0.56 | |||
Show low-probability matches. |