Computational study of bond dissociation enthalpies for lignin model compounds. Substituent effects in phenethyl phenyl ethers A Beste, AC Buchanan III
The Journal of organic chemistry 74 (7), 2837-2841, 2009
198 2009 Direct neutron spectroscopy observation of cerium hydride species on a cerium oxide catalyst Z Wu, Y Cheng, F Tao, L Daemen, GS Foo, L Nguyen, X Zhang, A Beste, ...
Journal of the American Chemical Society 139 (28), 9721-9727, 2017
168 2017 Computational Study of Bond Dissociation Enthalpies for Substituted β‐O‐4 Lignin Model Compounds JM Younker, A Beste, AC Buchanan Iii
ChemPhysChem 12 (18), 3556-3565, 2011
119 2011 Density functional theory study of the concerted pyrolysis mechanism for lignin models T Elder, A Beste
Energy & fuels 28 (8), 5229-5235, 2014
102 2014 Computational study of bond dissociation enthalpies for lignin model compounds: β-5 arylcoumaran JM Younker, A Beste, AC Buchanan Iii
Chemical Physics Letters 545, 100-106, 2012
90 2012 ReaxFF study of the oxidation of lignin model compounds for the most common linkages in softwood in view of carbon fiber production A Beste
The Journal of Physical Chemistry A 118 (5), 803-814, 2014
87 2014 Pyrolysis pathways of sulfonated polyethylene, an alternative carbon fiber precursor JM Younker, T Saito, MA Hunt, AK Naskar, A Beste
Journal of the American Chemical Society 135 (16), 6130-6141, 2013
85 2013 Substituent effects on the reaction rates of hydrogen abstraction in the pyrolysis of phenethyl phenyl ethers A Beste, AC Buchanan III
Energy & fuels 24 (5), 2857-2867, 2010
80 2010 Computational prediction of α/β selectivities in the pyrolysis of oxygen-substituted phenethyl phenyl ethers A Beste, AC Buchanan Iii, RJ Harrison
The Journal of Physical Chemistry A 112 (22), 4982-4988, 2008
80 2008 Adsorption and dissociation of methanol on the fully oxidized and partially reduced (1 1 1) cerium oxide surface: Dependence on the configuration of the cerium 4f electrons A Beste, DR Mullins, SH Overbury, RJ Harrison
Surface science 602 (1), 162-175, 2008
75 2008 Kinetic analysis of the pyrolysis of phenethyl phenyl ether: computational prediction of α/β-selectivities A Beste, AC Buchanan, PF Britt, BC Hathorn, RJ Harrison
The Journal of Physical Chemistry A 111 (48), 12118-12126, 2007
73 2007 Pathways for ethanol dehydrogenation and dehydration catalyzed by ceria (111) and (100) surfaces A Beste, SH Overbury
The Journal of Physical Chemistry C 119 (5), 2447-2455, 2015
59 2015 Kinetic analysis of the phenyl-shift reaction in β-O-4 lignin model compounds: a computational study A Beste, AC Buchanan III
The Journal of Organic Chemistry 76 (7), 2195-2203, 2011
58 2011 Role of carbon–carbon phenyl migration in the pyrolysis mechanism of β-O-4 lignin model compounds: phenethyl phenyl ether and α-hydroxy phenethyl phenyl ether A Beste, AC Buchanan III
The Journal of Physical Chemistry A 116 (50), 12242-12248, 2012
52 2012 Kinetic simulation of the thermal degradation of phenethyl phenyl ether, a model compound for the β-O-4 linkage in lignin A Beste, AC Buchanan III
Chemical Physics Letters 550, 19-24, 2012
50 2012 ReaxFF study of the oxidation of softwood lignin in view of carbon fiber production A Beste
Energy & fuels 28 (11), 7007-7013, 2014
48 2014 Origins and implications of the ordering of oxygen vacancies and localized electrons on partially reduced JE Sutton, A Beste, SH Overbury
Physical Review B 92 (14), 144105, 2015
45 2015 Mercury methylation by HgcA: theory supports carbanion transfer to Hg (II) J Zhou, D Riccardi, A Beste, JC Smith, JM Parks
Inorganic chemistry 53 (2), 772-777, 2014
45 2014 The Lewis Basicity of Diaminocarbene–A Theoretical Study of Donor–Acceptor Complexes of C (NH2) 2, NH3 and CO with the Lewis Acids EF3, ECl3 (E= B, Al, Ga, In), TiF4 and TiCl4 A Beste, O Krämer, A Gerhard, G Frenking
European journal of inorganic chemistry 1999 (11), 2037-2045, 1999
40 1999 Computational investigation of the pyrolysis product selectivity for α-hydroxy phenethyl phenyl ether and phenethyl phenyl ether: analysis of substituent effects and reactant … A Beste, AC Buchanan III
The Journal of Physical Chemistry A 117 (15), 3235-3242, 2013
39 2013 