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DeCarlos E. Taylor, Ph.D. - Publications

Affiliations: 
2004 University of Florida, Gainesville, Gainesville, FL, United States 
Area:
Physical Chemistry
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19 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2018 Beste A, Taylor DE, Shih TM, Thomas TP. Mechanisms of acetylcholinesterase protection against sarin and soman by adenosine A receptor agonist N-cyclopentyladenosine. Computational Biology and Chemistry. 75: 74-81. PMID 29747078 DOI: 10.1016/J.Compbiolchem.2018.04.017  0.524
2018 Beste A, Taylor DE, Golter DA, Lai CW. Charge state switching of the divacancy defect in 4H -SiC Physical Review B. 98. DOI: 10.1103/Physrevb.98.214107  0.506
2018 Taylor DE, Sausa RC. Experimental and theoretical studies of the crystal structures of bis-isoxazole-bis-methylene dinitrate (BIDN) and bis-isoxazole tetramethylene tetranitrate (BITN) by x-ray crystallography and density functional theory Journal of Molecular Structure. 1162: 45-53. DOI: 10.1016/J.Molstruc.2018.02.066  0.326
2017 Taylor DE. Molecular dynamics simulation of the Hugoniot states of boron suboxide Materials Letters. 188: 331-333. DOI: 10.1016/J.Matlet.2016.11.118  0.314
2016 Taylor DE, Ángyán JG, Galli G, Zhang C, Gygi F, Hirao K, Song JW, Rahul K, Anatole von Lilienfeld O, Podeszwa R, Bulik IW, Henderson TM, Scuseria GE, Toulouse J, Peverati R, et al. Blind test of density-functional-based methods on intermolecular interaction energies. The Journal of Chemical Physics. 145: 124105. PMID 27782652 DOI: 10.1063/1.4961095  0.314
2016 Moore JD, Barnes BC, Izvekov S, Lísal M, Sellers MS, Taylor DE, Brennan JK. A coarse-grain force field for RDX: Density dependent and energy conserving. The Journal of Chemical Physics. 144: 104501. PMID 26979691 DOI: 10.1063/1.4942520  0.312
2015 Taylor DE. Shock Compression of Boron Carbide: A Quantum Mechanical Analysis Journal of the American Ceramic Society. 98: 3308-3318. DOI: 10.1111/Jace.13711  0.305
2014 Taylor DE, Strawhecker KE, Shanholtz ER, Sorescu DC, Sausa RC. Investigations of the intermolecular forces between RDX and polyethylene by force-distance spectroscopy and molecular dynamics simulations. The Journal of Physical Chemistry. A. 118: 5083-97. PMID 24922563 DOI: 10.1021/Jp5039317  0.342
2014 Batyrev IG, Taylor DE, Gazonas GA, McCauley JW. Density functional theory and evolution algorithm calculations of elastic properties of AlON Journal of Applied Physics. 115. DOI: 10.1063/1.4859435  0.349
2013 Taylor DE. Intermolecular forces and molecular dynamics simulation of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) using symmetry adapted perturbation theory. The Journal of Physical Chemistry. A. 117: 3507-20. PMID 23565605 DOI: 10.1021/Jp4005289  0.368
2013 Burns DS, Cory MG, Taylor DE, Bunte SW, Runge K, Vasey JL. A Comparison of Primary and Secondary Hydrogen Abstraction from Organophosphates by Hydroxyl Radical International Journal of Chemical Kinetics. 45: 187-201. DOI: 10.1002/Kin.20755  0.317
2012 Taylor DE, McCauley JW, Wright TW. The effects of stoichiometry on the mechanical properties of icosahedral boron carbide under loading. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 24: 505402. PMID 23165091 DOI: 10.1088/0953-8984/24/50/505402  0.317
2011 Taylor DE, Rob F, Rice BM, Podeszwa R, Szalewicz K. A molecular dynamics study of 1,1-diamino-2,2-dinitroethylene (FOX-7) crystal using a symmetry adapted perturbation theory-based intermolecular force field. Physical Chemistry Chemical Physics : Pccp. 13: 16629-36. PMID 21860866 DOI: 10.1039/C1Cp21342C  0.372
2011 Cory MG, Taylor DE, Bunte SW, Runge K, Vasey JL, Burns DS. Theoretical methodology for prediction of tropospheric oxidation of dimethyl phosphonate and dimethyl methylphosphonate. The Journal of Physical Chemistry. A. 115: 1946-54. PMID 21338166 DOI: 10.1021/Jp107804M  0.351
2011 Taylor DE, Runge K, Cory MG, Burns DS, Vasey JL, Hearn JD, Henley MV. Binding of small molecules to a silica surface: Comparing experimental and theoretical results Journal of Physical Chemistry C. 115: 24734-24742. DOI: 10.1021/Jp205479V  0.305
2006 Taylor DE, Bunte SW, Runge K. A pseudoatom approach to molecular truncation: application in ab initio MBPT methods. The Journal of Physical Chemistry. A. 110: 6279-84. PMID 16686463 DOI: 10.1021/Jp055149H  0.324
2006 Zhu W, Taylor DE, Al-Derzi AR, Runge K, Trickey SB, Li J, Zhu T, Yip S. Encoding electronic structure information in potentials for multi-scale simulations: SiO2 Computational Materials Science. 38: 340-349. DOI: 10.1016/J.Commatsci.2005.10.011  0.344
2006 Mallik A, Taylor DE, Runge K, Dufty JW, Cheng HP. Procedure for building a consistent embedding at the QM-CM interface Journal of Computer-Aided Materials Design. 13: 45-60. DOI: 10.1007/S10820-006-9014-0  0.316
2005 Taylor DE, Runge K, Bartlett RJ. Study of the effect of hydration on the tensile strength of a silica nanotube Molecular Physics. 103: 2019-2026. DOI: 10.1080/00268970500131199  0.452
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