Linda J. Broadbelt - Publications

Affiliations: 
Chemical and Biological Engineering Northwestern University, Evanston, IL 
Area:
multiscale modeling, complex kinetics modeling, environmental catalysis, novel biochemical pathways, and polymerization/depolymerization kinetics
Website:
http://winnie.chem-eng.northwestern.edu/linda.html

218 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
2019 Peñalver Bernabé B, Thiele I, Galdones E, Siletz A, Chandrasekaran S, Woodruff TK, Broadbelt LJ, Shea LD. Dynamic genome-scale cell-specific metabolic models reveal novel inter-cellular and intra-cellular metabolic communications during ovarian follicle development. Bmc Bioinformatics. 20: 307. PMID 31182013 DOI: 10.1186/s12859-019-2825-2  0.6
2019 Shanks BH, Broadbelt LJ. A Robust Strategy for Sustainable Organic Chemicals Utilizing Bioprivileged Molecules. Chemsuschem. PMID 30964228 DOI: 10.1002/cssc.201900323  0.48
2018 Oakley LH, Casadio F, Shull KR, Broadbelt LJ. Modeling the evolution of crosslinked and extractable material in an oil-based paint model system. Angewandte Chemie (International Ed. in English). PMID 29693761 DOI: 10.1002/anie.201801332  0.48
2016 Mayes HB, Knott BC, Crowley MF, Broadbelt LJ, Ståhlberg J, Beckham GT. Who's on base? Revealing the catalytic mechanism of inverting family 6 glycoside hydrolases. Chemical Science. 7: 5955-5968. PMID 30155195 DOI: 10.1039/c6sc00571c  0.44
2016 Peñalver Bernabé B, Shin S, Rios PD, Broadbelt LJ, Shea LD, Seidlits SK. Dynamic transcription factor activity networks in response to independently altered mechanical and adhesive microenvironmental cues. Integrative Biology : Quantitative Biosciences From Nano to Macro. PMID 27470442 DOI: 10.1039/c6ib00093b  0.6
2016 Stine A, Zhang M, Ro S, Clendennen S, Shelton MC, Tyo KE, Broadbelt LJ. Exploring De Novo Metabolic Pathways from Pyruvate to Propionic Acid. Biotechnology Progress. PMID 26821575 DOI: 10.1002/btpr.2233  1
2016 Zhang G, Zhang L, Gao H, Konstantinov IA, Arturo SG, Yu D, Torkelson JM, Broadbelt LJ. A Combined Computational and Experimental Study of Copolymerization Propagation Kinetics for 1-Ethylcyclopentyl methacrylate and Methyl methacrylate Macromolecular Theory and Simulations. DOI: 10.1002/mats201500072  1
2015 Moura M, Finkle J, Stainbrook S, Greene J, Broadbelt LJ, Tyo KE. Evaluating enzymatic synthesis of small molecule drugs. Metabolic Engineering. PMID 26655066 DOI: 10.1016/j.ymben.2015.11.006  1
2015 Moura M, Pertusi D, Lenzini S, Bhan N, Broadbelt LJ, Tyo KE. Characterizing and predicting carboxylic acid reductase activity for diversifying bioaldehyde production. Biotechnology and Bioengineering. PMID 26479709 DOI: 10.1002/bit.25860  1
2015 Jeffryes JG, Colastani RL, Elbadawi-Sidhu M, Kind T, Niehaus TD, Broadbelt LJ, Hanson AD, Fiehn O, Tyo KE, Henry CS. MINEs: open access databases of computationally predicted enzyme promiscuity products for untargeted metabolomics. Journal of Cheminformatics. 7: 44. PMID 26322134 DOI: 10.1186/s13321-015-0087-1  1
2015 Zhang K, Yu Y, Nguyen ST, Hupp JT, Broadbelt LJ, Farha OK. Epoxidation of the commercially relevant divinylbenzene with [tetrakis-(pentafluorophenyl)porphyrinato]iron(III) chloride and its derivatives Industrial and Engineering Chemistry Research. 54: 922-927. DOI: 10.1021/ie504550p  1
2015 Mayes HB, Nolte MW, Beckham GT, Shanks BH, Broadbelt LJ. The Alpha-Bet(a) of Salty Glucose Pyrolysis: Computational Investigations Reveal Carbohydrate Pyrolysis Catalytic Action by Sodium Ions Acs Catalysis. 5: 192-202. DOI: 10.1021/cs501125n  1
2015 Pelzer AW, Sturgeon MR, Yanez AJ, Chupka G, O'Brien MH, Katahira R, Cortright RD, Woods L, Beckham GT, Broadbelt LJ. Acidolysis of α-O-4 Aryl-Ether Bonds in Lignin Model Compounds: A Modeling and Experimental Study Acs Sustainable Chemistry and Engineering. 3: 1339-1347. DOI: 10.1021/acssuschemeng.5b00070  1
2015 Gao H, Oakley LH, Konstantinov IA, Arturo SG, Broadbelt LJ. Acceleration of Kinetic Monte Carlo Method for the Simulation of Free Radical Copolymerization through Scaling Industrial and Engineering Chemistry Research. 54: 11975-11985. DOI: 10.1021/acs.iecr.5b03198  1
2015 Burnham AK, Zhou X, Broadbelt LJ. Critical review of the global chemical kinetics of cellulose thermal decomposition Energy and Fuels. 29: 2906-2918. DOI: 10.1021/acs.energyfuels.5b00350  1
2015 Evans CM, Kim S, Roth CB, Priestley RD, Broadbelt LJ, Torkelson JM. Role of neighboring domains in determining the magnitude and direction of Tg-confinement effects in binary, immiscible polymer systems Polymer (United Kingdom). 80: 180-187. DOI: 10.1016/j.polymer.2015.10.059  1
2015 Zamora MA, Pinzón A, Zambrano MM, Restrepo S, Broadbelt LJ, Moura M, Husserl Orjuela J, González Barrios AF. A comparison between functional frequency and metabolic flows framed by biogeochemical cycles in metagenomes: The case of "El Coquito" hot spring located at Colombia's national Nevados park Ecological Modelling. 313: 259-265. DOI: 10.1016/j.ecolmodel.2015.06.041  1
2015 Ma R, Schuette GF, Broadbelt LJ. Toward understanding the activity of cobalt carbonic anhydrase: A comparative study of zinc- and cobalt-cyclen Applied Catalysis a: General. 492: 151-159. DOI: 10.1016/j.apcata.2014.12.022  1
2015 Oakley LH, Casadio F, Shull KR, Broadbelt LJ. Microkinetic modeling of the autoxidative curing of an alkyd and oil-based paint model system Applied Physics a: Materials Science and Processing. DOI: 10.1007/s00339-015-9363-1  1
2015 Zhou X, Mayes HB, Broadbelt LJ, Nolte MW, Shanks BH. Fast pyrolysis of glucose-based carbohydrates with added NaCl part 2: Validation and evaluation of the mechanistic model Aiche Journal. DOI: 10.1002/aic.15107  1
2015 Zhou X, Mayes HB, Broadbelt LJ, Nolte MW, Shanks BH. Fast pyrolysis of glucose-based carbohydrates with added NaCl part 1: Experiments and development of a mechanistic model Aiche Journal. DOI: 10.1002/aic.15106  1
2014 Zhang G, Konstantinov IA, Arturo SG, Yu D, Broadbelt LJ. Assessment of a Cost-Effective Approach to the Calculation of Kinetic and Thermodynamic Properties of Methyl Methacrylate Homopolymerization: A Comprehensive Theoretical Study. Journal of Chemical Theory and Computation. 10: 5668-76. PMID 26583249 DOI: 10.1021/ct500507f  1
2014 Weiss MS, Peñalver Bernabé B, Shin S, Asztalos S, Dubbury SJ, Mui MD, Bellis AD, Bluver D, Tonetti DA, Saez-Rodriguez J, Broadbelt LJ, Jeruss JS, Shea LD. Dynamic transcription factor activity and networks during ErbB2 breast oncogenesis and targeted therapy. Integrative Biology : Quantitative Biosciences From Nano to Macro. 6: 1170-82. PMID 25303361 DOI: 10.1039/c4ib00086b  1
2014 Wu D, Yue D, You F, Broadbelt LJ. Computational evaluation of factors governing catalytic 2-keto acid decarboxylation. Journal of Molecular Modeling. 20: 2310. PMID 24912593 DOI: 10.1007/s00894-014-2310-9  0.64
2014 Mayes HB, Broadbelt LJ, Beckham GT. How sugars pucker: electronic structure calculations map the kinetic landscape of five biologically paramount monosaccharides and their implications for enzymatic catalysis. Journal of the American Chemical Society. 136: 1008-22. PMID 24368073 DOI: 10.1021/ja410264d  1
2014 Mayes HB, Tian J, Nolte MW, Shanks BH, Beckham GT, Gnanakaran S, Broadbelt LJ. Sodium ion interactions with aqueous glucose: insights from quantum mechanics, molecular dynamics, and experiment. The Journal of Physical Chemistry. B. 118: 1990-2000. PMID 24308866 DOI: 10.1021/jp409481f  1
2014 Pertusi DA, Stine AE, Broadbelt LJ, Tyo KEJ. Efficient searching and annotation of metabolic networks using chemical similarity Bioinformatics. 31: 1016-1024. DOI: 10.1093/bioinformatics/btu760  1
2014 Mayes HB, Nolte MW, Beckham GT, Shanks BH, Broadbelt LJ. The alpha-bet(a) of glucose pyrolysis: Computational and experimental investigations of 5-hydroxymethylfurfural and levoglucosan formation reveal implications for cellulose pyrolysis Acs Sustainable Chemistry and Engineering. 2: 1461-1473. DOI: 10.1021/sc500113m  1
2014 Bjorkman KR, Sung CY, Mondor E, Cheng JC, Jan DY, Broadbelt LJ. Group additivity determination for enthalpies of formation of carbenium ions Industrial and Engineering Chemistry Research. 53: 19446-19452. DOI: 10.1021/ie503348z  1
2014 Zhou X, Nolte MW, Shanks BH, Broadbelt LJ. Experimental and mechanistic modeling of fast pyrolysis of neat glucose-based carbohydrates. 2. Validation and evaluation of the mechanistic model Industrial and Engineering Chemistry Research. 53: 13290-13301. DOI: 10.1021/ie502260q  1
2014 Zhou X, Nolte MW, Mayes HB, Shanks BH, Broadbelt LJ. Experimental and mechanistic modeling of fast pyrolysis of neat glucose-based carbohydrates. 1. Experiments and development of a detailed mechanistic model Industrial and Engineering Chemistry Research. 53: 13274-13289. DOI: 10.1021/ie502259w  1
2014 Zhang S, Broadbelt LJ, Androulakis IP, Ierapetritou MG. Reactive flow simulation based on the integration of automated mechanism generation and on-the-fly reduction Energy and Fuels. 28: 4801-4811. DOI: 10.1021/ef5010539  1
2014 Zhang G, Konstantinov IA, Arturo SG, Yu D, Broadbelt LJ. Assessment of a cost-effective approach to the calculation of kinetic and thermodynamic properties of methyl methacrylate homopolymerization: A comprehensive theoretical study Journal of Chemical Theory and Computation. 10: 5668-5676. DOI: 10.1021/ct500507f  1
2014 Ma R, Schuette GF, Broadbelt LJ. Microkinetic modeling of CO2 hydrolysis over Zn-(1,4,7,10-tetraazacyclododecane) catalyst based on first principles: Revelation of rate-determining step Journal of Catalysis. 317: 176-184. DOI: 10.1016/j.jcat.2014.06.001  1
2014 Wu D, Yue D, You F, Broadbelt LJ. Computational evaluation of factors governing catalytic 2-keto acid decarboxylation Journal of Molecular Modeling. 20. DOI: 10.1007/s00894-014-2310-9  1
2014 Zamora MA, Pinzón A, Zambrano MM, Restrepo S, Broadbelt LJ, Moura M, Barrios AFG. Analysis of metabolic functionality and thermodynamic feasibility of a metagenomic sample from "El Coquito" hot spring Advances in Intelligent Systems and Computing. 232: 287-293. DOI: 10.1007/978-3-319-01568-2_41  1
2014 Regatte VR, Gao H, Konstantinov IA, Arturo SG, Broadbelt LJ. Design of Copolymers Based on Sequence Distribution for a Targeted Molecular Weight and Conversion Macromolecular Theory and Simulations. 23: 564-574. DOI: 10.1002/mats.201400037  1
2014 Ma R, Schuette GF, Broadbelt LJ. Insights into the relationship of catalytic activity and structure: A comparison study of three carbonic anhydrase mimics International Journal of Chemical Kinetics. 46: 683-700. DOI: 10.1002/kin.20879  1
2014 Fraser Russell TW, Megan A, Fraser F, Broadbelt LJ. Graduate student teaching fellowship program Chemical Engineering Education. 48: 37-41.  1
2014 Yu Y, Broadbelt LJ. Effects of porphyrin composition and axial ligand on the kinetics of di-olefin epoxidation catalyzed by Fe-porphyrin complexes: A DFT study Catalysis and Reaction Engineering Division 2014 - Core Programming Area At the 2014 Aiche Annual Meeting. 2: 605.  1
2013 Moura M, Broadbelt L, Tyo K. Computational tools for guided discovery and engineering of metabolic pathways Methods in Molecular Biology. 985: 123-147. PMID 23417803 DOI: 10.1007/978-1-62703-299-5_8  1
2013 Skory RM, Bernabé BP, Galdones E, Broadbelt LJ, Shea LD, Woodruff TK. Microarray analysis identifies COMP as the most differentially regulated transcript throughout in vitro follicle growth Molecular Reproduction and Development. 80: 132-144. PMID 23242557 DOI: 10.1002/mrd.22144  1
2013 Bellis AD, Bernabé BP, Weiss MS, Shin S, Weng S, Broadbelt LJ, Shea LD. Dynamic transcription factor activity profiling in 2D and 3D cell cultures. Biotechnology and Bioengineering. 110: 563-72. PMID 22949103 DOI: 10.1002/bit.24718  1
2013 Bao X, Snurr RQ, Broadbelt LJ. Insights into the complexity of chiral recognition by a three-point model Microporous and Mesoporous Materials. 172: 44-50. DOI: 10.1016/j.micromeso.2013.01.014  1
2013 Ma R, Broadbelt LJ. Microkinetic modeling of CO2 hydrolysis over Zn-(1,4,7,10-tetrazacyclododecane) catalyst based on first principles: Revelation of rate-determining step Engineering Sciences and Fundamentals 2013 - Core Programming Area At the 2013 Aiche Annual Meeting: Global Challenges For Engineering a Sustainable Future. 2: 711-712.  1
2012 Mayes HB, Broadbelt LJ. Unraveling the reactions that unravel cellulose Journal of Physical Chemistry A. 116: 7098-7106. PMID 22686569 DOI: 10.1021/jp300405x  1
2012 Vinu R, Broadbelt LJ. Unraveling reaction pathways and specifying reaction kinetics for complex systems Annual Review of Chemical and Biomolecular Engineering. 3: 29-54. PMID 22468596 DOI: 10.1146/annurev-chembioeng-062011-081108  1
2012 Totten RK, Ryan P, Kang B, Lee SJ, Broadbelt LJ, Snurr RQ, Hupp JT, Nguyen ST. Enhanced catalytic decomposition of a phosphate triester by modularly accessible bimetallic porphyrin dyads and dimers. Chemical Communications (Cambridge, England). 48: 4178-80. PMID 22437348 DOI: 10.1039/c2cc17568a  1
2012 Weiss MS, Bernabé BP, Shikanov A, Bluver DA, Mui MD, Shin S, Broadbelt LJ, Shea LD. The impact of adhesion peptides within hydrogels on the phenotype and signaling of normal and cancerous mammary epithelial cells Biomaterials. 33: 3548-3559. PMID 22341213 DOI: 10.1016/j.biomaterials.2012.01.055  1
2012 Assary RS, Broadbelt LJ, Curtiss LA. Brønsted-Evans-Polanyi relationships for C-C bond forming and C-C bond breaking reactions in thiamine-catalyzed decarboxylation of 2-keto acids using density functional theory. Journal of Molecular Modeling. 18: 145-50. PMID 21523538 DOI: 10.1007/s00894-011-1062-z  1
2012 Vinu R, Broadbelt LJ. A mechanistic model of fast pyrolysis of glucose-based carbohydrates to predict bio-oil composition Energy and Environmental Science. 5: 9808-9826. DOI: 10.1039/c2ee22784c  1
2012 Zhang S, Broadbelt LJ, Androulakis IP, Ierapetritou MG. Comparison of biodiesel performance based on HCCI engine simulation using detailed mechanism with on-the-fly reduction Energy and Fuels. 26: 976-983. DOI: 10.1021/ef2019512  1
2012 Bao X, Sung CY, Snurr RQ, Broadbelt LJ. Rate-determining step in the NO x reduction mechanism on BaY zeolites and the importance of long-range lattice effects Acs Catalysis. 2: 350-359. DOI: 10.1021/cs200519p  1
2012 Bao X, Broadbelt LJ, Snurr RQ. Computational screening of homochiral metal-organic frameworks for enantioselective adsorption Microporous and Mesoporous Materials. 157: 118-123. DOI: 10.1016/j.micromeso.2011.08.008  1
2012 Bjorkman KR, Schoenfeldt NJ, Notestein JM, Broadbelt LJ. Microkinetic modeling of cis-cyclooctene oxidation on heterogeneous Mn-tmtacn complexes Journal of Catalysis. 291: 17-25. DOI: 10.1016/j.jcat.2012.03.026  1
2012 Ryan P, Konstantinov I, Snurr RQ, Broadbelt LJ. DFT investigation of hydroperoxide decomposition over copper and cobalt sites within metal-organic frameworks Journal of Catalysis. 286: 95-102. DOI: 10.1016/j.jcat.2011.10.019  1
2012 Vinu R, Levine SE, Wang L, Broadbelt LJ. Detailed mechanistic modeling of poly(styrene peroxide) pyrolysis using kinetic Monte Carlo simulation Chemical Engineering Science. 69: 456-471. DOI: 10.1016/j.ces.2011.10.071  1
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  1
2011 Konstantinov IA, Broadbelt LJ. Regression formulas for density functional theory calculated 1H and 13C NMR chemical shifts in toluene-d8. The Journal of Physical Chemistry. A. 115: 12364-72. PMID 21966955 DOI: 10.1021/jp2060975  1
2011 Adamczyk AJ, Broadbelt LJ. Thermochemical property estimation of hydrogenated silicon clusters. The Journal of Physical Chemistry. A. 115: 8969-82. PMID 21728331 DOI: 10.1021/jp2018023  1
2011 Wu D, Wang Q, Assary RS, Broadbelt LJ, Krilov G. A computational approach to design and evaluate enzymatic reaction pathways: Application to 1-butanol production from pyruvate Journal of Chemical Information and Modeling. 51: 1634-1647. PMID 21671635 DOI: 10.1021/ci2000659  1
2011 Adamczyk AJ, Broadbelt LJ. The role of multifunctional kinetics during early-stage silicon hydride pyrolysis: reactivity of Si2H2 isomers with SiH4 and Si2H6. The Journal of Physical Chemistry. A. 115: 2409-22. PMID 21361329 DOI: 10.1021/jp1118376  1
2011 Assary RS, Broadbelt LJ. Computational screening of novel thiamine-catalyzed decarboxylation reactions of 2-keto acids Bioprocess and Biosystems Engineering. 34: 378-388. PMID 21061135 DOI: 10.1007/s00449-010-0481-z  1
2011 Bellis AD, Peňalver-Bernabé B, Weiss MS, Yarrington ME, Barbolina MV, Pannier AK, Jeruss JS, Broadbelt LJ, Shea LD. Cellular arrays for large-scale analysis of transcription factor activity Biotechnology and Bioengineering. 108: 395-403. PMID 20812256 DOI: 10.1002/bit.22916  1
2011 Konstantinov IA, Broadbelt LJ. Regression formulas for density functional theory calculated 1H and 13C NMR chemical shifts in toluene- d 8 Journal of Physical Chemistry A. 115: 12364-12372. DOI: 10.1021/jp2060975  1
2011 Adamczyk AJ, Broadbelt LJ. Thermochemical property estimation of hydrogenated silicon clusters Journal of Physical Chemistry A. 115: 8969-8982. DOI: 10.1021/jp2018023  1
2011 Adamczyk AJ, Broadbelt LJ. The role of multifunctional kinetics during early-stage silicon hydride pyrolysis: Reactivity of Si2H2 isomers with SiH 4 and Si2H6 Journal of Physical Chemistry A. 115: 2409-2422. DOI: 10.1021/jp1118376  1
2011 Oxford GAE, Dubbeldam D, Broadbelt LJ, Snurr RQ. Elucidating steric effects on enantioselective epoxidation catalyzed by (salen)Mn in metal-organic frameworks Journal of Molecular Catalysis a: Chemical. 334: 89-97. DOI: 10.1016/j.molcata.2010.11.001  1
2011 Assary RS, Broadbelt LJ. 2-Keto acids to branched-chain alcohols as biofuels: Application of reaction network analysis and high-level quantum chemical methods to understand thermodynamic landscapes Computational and Theoretical Chemistry. 978: 160-165. DOI: 10.1016/j.comptc.2011.10.009  1
2011 Adamczyk AJ, Reyniers MF, Marin GB, Broadbelt LJ. Hydrogenated amorphous silicon nanostructures: Novel structure-reactivity relationships for cyclization and ring opening in the gas phase Theoretical Chemistry Accounts. 128: 91-113. DOI: 10.1007/s00214-010-0767-x  1
2011 Wang L, Broadbelt LJ. Model-based design for preparing styrene/methyl methacrylate structural gradient copolymers Macromolecular Theory and Simulations. 20: 191-204. DOI: 10.1002/mats.201000076  1
2011 Wang L, Broadbelt LJ. Tracking explicit chain sequence in kinetic Monte Carlo simulations Macromolecular Theory and Simulations. 20: 54-64. DOI: 10.1002/mats.201000041  1
2011 Ryan P, Farha OK, Broadbelt LJ, Snurr RQ. Computational screening of metal-organic frameworks for xenon/krypton separation Aiche Journal. 57: 1759-1766. DOI: 10.1002/aic.12397  1
2011 Bjorkman K, Broadbelt LJ. Selective methane-to-methanol oxidation on bimetallic transition metal surfaces 11aiche - 2011 Aiche Annual Meeting, Conference Proceedings 1
2011 Ravikrishnan V, Broadbelt LJ. Mechanistic modeling of fast pyrolysis of cellulose to predict bio-oil composition 11aiche - 2011 Aiche Annual Meeting, Conference Proceedings 1
2011 Zhang S, Androulakis IP, Ierapetritou MG, Broadbelt LJ. Comparison of performances for diesel fuels and biodiesel in HCCI engine using detailed mechanism with on-the-fly reduction 11aiche - 2011 Aiche Annual Meeting, Conference Proceedings 1
2011 Ravikrishnan V, Broadbelt LJ. Development of a detailed reaction kinetic model for cellulose fast pyrolysis 11aiche - 2011 Aiche Spring Meeting and 7th Global Congress On Process Safety, Conference Proceedings. 1P.  1
2010 Weiss MS, Bernabé BP, Bellis AD, Broadbelt LJ, Jeruss JS, Shea LD. Dynamic, large-scale profiling of transcription factor activity from live cells in 3d culture Plos One. 5. PMID 21103341 DOI: 10.1371/journal.pone.0014026  1
2010 Adamczyk AJ, Reyniers MF, Marin GB, Broadbelt LJ. Kinetic correlations for H2 addition and elimination reaction mechanisms during silicon hydride pyrolysis. Physical Chemistry Chemical Physics : Pccp. 12: 12676-96. PMID 20733986 DOI: 10.1039/c0cp00666a  1
2010 Dubbeldam D, Oxford GA, Krishna R, Broadbelt LJ, Snurr RQ. Distance and angular holonomic constraints in molecular simulations. The Journal of Chemical Physics. 133: 034114. PMID 20649315 DOI: 10.1063/1.3429610  0.76
2010 Adamczyk AJ, Reyniers MF, Marin GB, Broadbelt LJ. Kinetics of substituted silylene addition and elimination in silicon nanocluster growth captured by group additivity. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 11: 1978-94. PMID 20549662 DOI: 10.1002/cphc.200900836  1
2010 Bao X, Broadbelt LJ, Snurr RQ. Elucidation of consistent enantioselectivity for a homologous series of chiral compounds in homochiral metal-organic frameworks. Physical Chemistry Chemical Physics : Pccp. 12: 6466-73. PMID 20498862 DOI: 10.1039/c000809e  0.76
2010 Finley SD, Broadbelt LJ, Hatzimanikatis V. In silico feasibility of novel biodegradation pathways for 1,2,4-trichlorobenzene. Bmc Systems Biology. 4: 7. PMID 20122273 DOI: 10.1186/1752-0509-4-7  0.68
2010 Henry CS, Broadbelt LJ, Hatzimanikatis V. Discovery and analysis of novel metabolic pathways for the biosynthesis of industrial chemicals: 3-hydroxypropanoate. Biotechnology and Bioengineering. 106: 462-73. PMID 20091733 DOI: 10.1002/bit.22673  0.68
2010 Cho AS, Broadbelt LJ. Stochastic modelling of gradient copolymer chemical composition distribution and sequence length distribution Molecular Simulation. 36: 1219-1236. DOI: 10.1080/08927020903513035  1
2010 Konstantinov IA, Broadbelt LJ. Reaction free energies in organic solvents: Comparing different quantum mechanical methods Molecular Simulation. 36: 1197-1207. DOI: 10.1080/08927020903483288  1
2010 Dubbeldam D, Oxford GAE, Krishna R, Broadbelt LJ, Snurr RQ. Distance and angular holonomic constraints in molecular simulations Journal of Chemical Physics. 133. DOI: 10.1063/1.3429610  1
2010 Adamczyk AJ, Reyniers MF, Marin GB, Broadbelt LJ. Kinetic correlations for H2 addition and elimination reaction mechanisms during silicon hydride pyrolysis Physical Chemistry Chemical Physics. 12: 12676-12696. DOI: 10.1039/c0cp00666a  1
2010 Bao X, Broadbelt LJ, Snurr RQ. Elucidation of consistent enantioselectivity for a homologous series of chiral compounds in homochiral metal-organic frameworks Physical Chemistry Chemical Physics. 12: 6466-6473. DOI: 10.1039/c000809e  1
2010 Wang L, Broadbelt LJ. Kinetics of segment formation in nitroxide-mediated controlled radical polymerization: comparison with classic theory Macromolecules. 43: 2228-2235. DOI: 10.1021/ma9019703  1
2010 Oxford GAE, Snurr RQ, Broadbelt LJ. Hybrid quantum mechanics/molecular mechanics investigation of (salen)Mn for use in metal-organic frameworks Industrial and Engineering Chemistry Research. 49: 10965-10973. DOI: 10.1021/ie100165j  1
2010 Konstantinov IA, Broadbelt LJ. The role of oxazolidinones in L-proline-assisted aldol-type reactions Topics in Catalysis. 53: 1031-1038. DOI: 10.1007/s11244-010-9527-3  1
2010 Adamczyk AJ, Reyniers MF, Marin GB, Broadbelt LJ. Kinetics of substituted silylene addition and elimination in silicon nanocluster growth captured by group additivity Chemphyschem. 11: 1978-1994. DOI: 10.1002/cphc.200900836  1
2010 Cho AS, Wang L, Dowuona E, Zhou H, Nguyen ST, Broadbelt LJ. 4-Acetoxystyrene nitroxide-mediated controlled radical polymerization: Comparison with styrene Journal of Applied Polymer Science. 118: 740-750. DOI: 10.1002/app.31641  1
2010 Bjorkman KR, Broadbelt LJ. Computational methods for reaction pathway analysis: Strategies using quantum mechanical calculations and microkinetic modeling techniques 10aiche - 2010 Aiche Annual Meeting, Conference Proceedings 1
2009 Adamczyk AJ, Reyniers MF, Marin GB, Broadbelt LJ. Exploring 1,2-hydrogen shift in silicon nanoparticles: reaction kinetics from quantum chemical calculations and derivation of transition state group additivity database. The Journal of Physical Chemistry. A. 113: 10933-46. PMID 19764804 DOI: 10.1021/jp9062516  1
2009 Finley SD, Broadbelt LJ, Hatzimanikatis V. Computational framework for predictive biodegradation. Biotechnology and Bioengineering. 104: 1086-97. PMID 19650084 DOI: 10.1002/bit.22489  0.68
2009 Bao X, Snurr RQ, Broadbelt LJ. Collective effects of multiple chiral selectors on enantioselective adsorption Langmuir. 25: 10730-10736. PMID 19583227 DOI: 10.1021/la901240n  1
2009 Sung CY, Snurr RQ, Broadbelt LJ. DFT study of deNO x; reactions in the gas phase: Mimicking the reaction mechanism over BaNaY zeolites Journal of Physical Chemistry A. 113: 6730-6739. PMID 19459611 DOI: 10.1021/jp810890m  1
2009 Zotova N, Broadbelt LJ, Armstrong A, Blackmond DG. Kinetic and mechanistic studies of proline-mediated direct intermolecular aldol reactions Bioorganic and Medicinal Chemistry Letters. 19: 3934-3937. PMID 19362473 DOI: 10.1016/j.bmcl.2009.03.112  1
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  1
2009 Finley SD, Broadbelt LJ, Hatzimanikatis V. Thermodynamic analysis of biodegradation pathways. Biotechnology and Bioengineering. 103: 532-41. PMID 19288443 DOI: 10.1002/bit.22285  0.68
2009 Bao X, Broadbelt LJ, Snurr RQ. A computational study of enantioselective adsorption in a homochiral metal-organic framework Molecular Simulation. 35: 50-59. DOI: 10.1080/08927020802422064  1
2009 Wang L, Broadbelt LJ. Factors affecting the formation of the monomer sequence along styrene/methyl methacrylate gradient copolymer chains Macromolecules. 42: 8118-8128. DOI: 10.1021/ma901552a  1
2009 Wang L, Broadbelt LJ. Explicit sequence of styrene/methyl methacrylate gradient copolymers synthesized by forced gradient copolymerization with nitroxide-mediated controlled radical polymerization Macromolecules. 42: 7961-7968. DOI: 10.1021/ma901298h  1
2009 Adamczyk AJ, Reyniers MF, Marin GB, Broadbelt LJ. Exploring 1,2-hydrogen shift in silicon nanoparticles: Reaction kinetics from quantum chemical calculations and derivation of transition state group additivity database Journal of Physical Chemistry A. 113: 10933-10946. DOI: 10.1021/jp9062516  1
2009 Sung CY, Broadbelt LJ, Snurr RQ. QM/MM study of the effect of local environment on dissociative adsorption in BaY zeolites Journal of Physical Chemistry C. 113: 15643-15651. DOI: 10.1021/jp9020905  1
2009 Levine SE, Broadbelt LJ. Detailed mechanistic modeling of high-density polyethylene pyrolysis: Low molecular weight product evolution Polymer Degradation and Stability. 94: 810-822. DOI: 10.1016/j.polymdegradstab.2009.01.031  1
2009 Oxford GAE, Curet-Arana MC, Majumder D, Gurney RW, Merlau ML, Nguyen ST, Snurr RQ, Broadbelt LJ. Microkinetic analysis of the epoxidation of styrene catalyzed by (porphyrin)Mn encapsulated in molecular squares Journal of Catalysis. 266: 145-155. DOI: 10.1016/j.jcat.2009.06.003  1
2009 Khan SS, Zhang Q, Broadbelt LJ. Automated mechanism generation. Part 1: Mechanism development and rate constant estimation for VOC chemistry in the atmosphere Journal of Atmospheric Chemistry. 63: 125-156. DOI: 10.1007/s10874-010-9164-z  1
2009 Khan SS, Broadbelt LJ. Automated mechanism generation. Part 2: Application to atmospheric chemistry of alkanes and oxygenates Journal of Atmospheric Chemistry. 63: 157-186. DOI: 10.1007/s10874-010-9162-1  1
2008 Ryan P, Broadbelt LJ, Snurr RQ. Is catenation beneficial for hydrogen storage in metal-organic frameworks? Chemical Communications (Cambridge, England). 4132-4. PMID 18802506 DOI: 10.1039/b804343d  1
2008 Jankowski MD, Henry CS, Broadbelt LJ, Hatzimanikatis V. Group contribution method for thermodynamic analysis of complex metabolic networks. Biophysical Journal. 95: 1487-99. PMID 18645197 DOI: 10.1529/biophysj.107.124784  0.68
2008 Bae YS, Mulfort KL, Frost H, Ryan P, Punnathanam S, Broadbelt LJ, Hupp JT, Snurr RQ. Separation of CO2 from CH4 using mixed-ligand metal-organic frameworks. Langmuir : the Acs Journal of Surfaces and Colloids. 24: 8592-8. PMID 18616225 DOI: 10.1021/la800555x  1
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  1
2008 Ryan P, Snurr RQ, Broadbelt LJ. Is catenation beneficial for hydrogen storage in metal-organic frameworks? Aiche 100 - 2008 Aiche Annual Meeting, Conference Proceedings. DOI: 10.1039/b804343d  1
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  1
2008 Albo SE, Snurr RQ, Broadbelt LJ. Designing nanostructured membranes for oxidative dehydrogenation of alkanes using kinetic modeling Industrial and Engineering Chemistry Research. 47: 5395-5401. DOI: 10.1021/ie800043f  1
2008 Pfaendtner J, Broadbelt LJ. Mechanistic modeling of lubricant degradation. 2. the autoxidation of decane and octane Industrial and Engineering Chemistry Research. 47: 2897-2904. DOI: 10.1021/ie071481z  1
2008 Pfaendtner J, Broadbelt LJ. Mechanistic modeling of lubricant degradation. 1. Structure - reactivity relationships for free-radical oxidation Industrial and Engineering Chemistry Research. 47: 2886-2896. DOI: 10.1021/ie0714807  1
2008 Levine SE, Broadbelt LJ. Reaction pathways to dimer in polystyrene pyrolysis: A mechanistic modeling study Polymer Degradation and Stability. 93: 941-951. DOI: 10.1016/j.polymdegradstab.2008.01.029  1
2008 Curet-Arana MC, Emberger GA, Broadbelt LJ, Snurr RQ. Quantum chemical determination of stable intermediates for alkene epoxidation with Mn-porphyrin catalysts Journal of Molecular Catalysis a: Chemical. 285: 120-127. DOI: 10.1016/j.molcata.2008.01.036  1
2008 Ramachandran CE, Du H, Kim YJ, Kung MC, Snurr RQ, Broadbelt LJ. Solvent effects in the epoxidation reaction of 1-hexene with titanium silicalite-1 catalyst Journal of Catalysis. 253: 148-158. DOI: 10.1016/j.jcat.2007.10.016  1
2008 Sung CY, Broadbelt LJ, Snurr RQ. A DFT study of adsorption of intermediates in the NOx reduction pathway over BaNaY zeolites Catalysis Today. 136: 64-75. DOI: 10.1016/j.cattod.2008.01.010  1
2008 Curet-Arana MC, Snurr RQ, Broadbelt LJ. Quantum Chemical Analysis of the Reaction Pathway for Styrene Epoxidation Catalyzed by Mn-Porphyrins Mechanisms in Homogeneous and Heterogeneous Epoxidation Catalysis. 471-486. DOI: 10.1016/B978-0-444-53188-9.00019-5  1
2008 Broadbelt LJ, Khan S. Predicting ozone formation in the troposphere using mechanistic modeling 2008 Aiche Spring National Meeting, Conference Proceedings 1
2008 Finley SD, Broadbelt LJ, Hatzimanikatis V. Generation and characterization of novel pathways to degrade xenobiotics Aiche Annual Meeting, Conference Proceedings 1
2008 Broadbelt LJ, Pfaendtner J. Mechanistic modeling of lubricant degradation: The autoxidation of alkanes Acs National Meeting Book of Abstracts 1
2008 Wang L, Broadbelt LJ. Kinetic study of the factors affecting the compositional gradient along copolymer chains Aiche Annual Meeting, Conference Proceedings 1
2008 Konstantinov IA, Broadbelt LJ. Reaction pathway analysis of the L-proline catalyzed a-aminoxylation of aldehydes Aiche 100 - 2008 Aiche Annual Meeting, Conference Proceedings 1
2008 Broadbelt LJ, Khan S. Predicting ozone formation in the troposphere using mecanistic modeling Acs National Meeting Book of Abstracts 1
2008 Henry C, Broadbelt LJ, Hatzimanikatis V. Distilling the complexity of metabolic chemistry Aiche Annual Meeting, Conference Proceedings 1
2008 Finley SD, Gupta D, Broadbelt LJ, Brundage KM, Klinke DJ. Dynamics and regulation of Il-12 receptor signaling Aiche Annual Meeting, Conference Proceedings 1
2007 Pfaendtner J, Broadbelt LJ. Contra-thermodynamic behavior in intermolecular hydrogen transfer of alkylperoxy radicals. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 8: 1969-78. PMID 17680581 DOI: 10.1002/cphc.200700161  1
2007 Priestley RD, Broadbelt LJ, Torkelson JM, Fukao K. Glass transition and alpha -relaxation dynamics of thin films of labeled polystyrene. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 75: 061806. PMID 17677293  0.52
2007 Feist AM, Henry CS, Reed JL, Krummenacker M, Joyce AR, Karp PD, Broadbelt LJ, Hatzimanikatis V, Palsson BØ. A genome-scale metabolic reconstruction for Escherichia coli K-12 MG1655 that accounts for 1260 ORFs and thermodynamic information. Molecular Systems Biology. 3: 121. PMID 17593909 DOI: 10.1038/msb4100155  0.68
2007 Rittigstein P, Priestley RD, Broadbelt LJ, Torkelson JM. Model polymer nanocomposites provide an understanding of confinement effects in real nanocomposites. Nature Materials. 6: 278-82. PMID 17369831 DOI: 10.1038/nmat1870  1
2007 Henry CS, Broadbelt LJ, Hatzimanikatis V. Thermodynamics-based metabolic flux analysis. Biophysical Journal. 92: 1792-805. PMID 17172310 DOI: 10.1529/biophysj.106.093138  0.68
2007 Priestley RD, Broadbelt LJ, Torkelson JM, Fukao K. Glass transition and α -relaxation dynamics of thin films of labeled polystyrene Physical Review E - Statistical, Nonlinear, and Soft Matter Physics. 75. DOI: 10.1103/PhysRevE.75.061806  1
2007 Priestley RD, Rittigstein P, Broadbelt LJ, Fukao K, Torkelson JM. Evidence for the molecular-scale origin of the suppression of physical ageing in confined polymer: Fluorescence and dielectric spectroscopy studies of polymer-silica nanocomposites Journal of Physics Condensed Matter. 19. DOI: 10.1088/0953-8984/19/20/205120  1
2007 Priestley RD, Mundra MK, Barnett NJ, Broadbelt LJ, Torkelson JM. Effects of nanoscale confinement and interfaces on the glass transition temperatures of a series of poly(n-methacrylate) films Australian Journal of Chemistry. 60: 765-771. DOI: 10.1071/CH07234  1
2007 Albo SE, Broadbelt LJ, Snurr RQ. Transmission probabilities and particle-wall contact for Knudsen diffusion in pores of variable diameter Chemical Engineering Science. 62: 6843-6850. DOI: 10.1016/j.ces.2007.08.041  1
2007 Pfaendtner J, Broadbelt LJ. Elucidation of structure-reactivity relationships in hindered phenols via quantum chemistry and transition state theory Chemical Engineering Science. 62: 5232-5239. DOI: 10.1016/j.ces.2006.12.080  1
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  1
2007 Snurr R, Curet-Arana MC, Broadbelt LJ. Epoxidation of styrene with porphyrin catalysts encapsulated in molecular square cavities Acs National Meeting Book of Abstracts 1
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  1
2006 González-Lergier J, Broadbelt LJ, Hatzimanikatis V. Analysis of the maximum theoretical yield for the synthesis of erythromycin precursors in Escherichia coli. Biotechnology and Bioengineering. 95: 638-44. PMID 16619212 DOI: 10.1002/bit.20925  0.68
2006 Henry CS, Jankowski MD, Broadbelt LJ, Hatzimanikatis V. Genome-scale thermodynamic analysis of Escherichia coli metabolism. Biophysical Journal. 90: 1453-61. PMID 16299075 DOI: 10.1529/biophysj.105.071720  0.68
2006 Ramachandran CE, Chempath S, Broadbelt LJ, Snurr RQ. Water adsorption in hydrophobic nanopores: Monte Carlo simulations of water in silicalite Microporous and Mesoporous Materials. 90: 293-298. DOI: 10.1016/j.micromeso.2005.10.021  1
2006 Ramachandran CE, Zhao Q, Zikanova A, Kocirik M, Broadbelt LJ, Snurr RQ. Is 1-hexene epoxidation in TS-1 diffusion limited in different solvents? Catalysis Communications. 7: 936-940. DOI: 10.1016/j.catcom.2006.04.008  1
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  1
2006 Li N, Cho AS, Broadbelt LJ, Hutchinson RA. Low conversion 4-acetoxystyrene free-radical polymerization kinetics determined by pulsed-laser and thermal polymerization Macromolecular Chemistry and Physics. 207: 1429-1438. DOI: 10.1002/macp.200600232  1
2006 Majumder D, Broadbelt LJ. A multiscale scheme for modeling catalytic flow reactors Aiche Journal. 52: 4214-4228. DOI: 10.1002/aic.11030  1
2006 Albo SE, Broadbelt LJ, Snurr RQ. Multiscale modeling of transport and residence times in nanostructured membranes Aiche Journal. 52: 3679-3687. DOI: 10.1002/aic.10998  1
2005 Priestley RD, Ellison CJ, Broadbelt LJ, Torkelson JM. Structural relaxation of polymer glasses at surfaces, interfaces, and in between. Science (New York, N.Y.). 309: 456-9. PMID 16020732 DOI: 10.1126/science.1112217  1
2005 González-Lergier J, Broadbelt LJ, Hatzimanikatis V. Theoretical considerations and computational analysis of the complexity in polyketide synthesis pathways. Journal of the American Chemical Society. 127: 9930-8. PMID 15998100 DOI: 10.1021/ja051586y  0.68
2005 Hatzimanikatis V, Li C, Ionita JA, Henry CS, Jankowski MD, Broadbelt LJ. Exploring the diversity of complex metabolic networks. Bioinformatics (Oxford, England). 21: 1603-9. PMID 15613400 DOI: 10.1093/bioinformatics/bti213  0.68
2005 Priestley RD, Broadbelt LJ, Torkelson JM. Physical aging of ultrathin polymer films above and below the bulk glass transition temperature: Effects of attractive vs neutral polymer-substrate interactions measured by fluorescence Macromolecules. 38: 654-657. DOI: 10.1021/ma047994o  1
2005 Majumder D, Broadbelt LJ. Development and comparison of solution methods for modeling reaction and diffusion in "molecular-square" membranes Industrial and Engineering Chemistry Research. 44: 5977-5986. DOI: 10.1021/ie049686k  1
2005 Kruse TM, Levine SE, Wong HW, Duoss E, Lebovitz AH, Torkelson JM, Broadbelt LJ. Binary mixture pyrolysis of polypropylene and polystyrene: A modeling and experimental study Journal of Analytical and Applied Pyrolysis. 73: 342-354. DOI: 10.1016/j.jaap.2005.03.006  1
2005 Broadbelt LJ, Pfaendtner J. Lexicography of kinetic modeling of complex reaction networks Aiche Journal. 51: 2112-2121. DOI: 10.1002/aic.10599  1
2005 Pfaendtner J, Broadbelt LJ, Wang QJ. Quantum chemical studies of free-radical, hindered phenol stabilizers Proceedings of the World Tribology Congress Iii - Wtc 2005 1
2005 Pfaendtner J, Broadbelt LJ, Wang QJ. Strategies for constructing reaction networks of lubricant degradation Proceedings of the World Tribology Congress Iii - 2005. 917-918.  1
2005 Pfaendtner J, Broadbelt LJ, Wang QJ. Quantum chemical studies of free-radical, hindered phenol stabilizers Proceedings of the World Tribology Congress Iii - Wtc 2005 1
2005 Levine SE, Broadbelt LJ. Kinetic modeling of the effect of structural heterogeneities on polymer degradation Aiche Annual Meeting, Conference Proceedings. 5333.  1
2005 Priestley RD, Mundra MK, Rittigstein P, Broadbelt LJ, Torkelson J. Comparision of the distributions of glass transition temperatures in thin and ultrathin films of polystyrene and polymethylmethacrylate Aiche Annual Meeting, Conference Proceedings. 4970.  1
2005 Pfaendtner J, Broadbelt LJ, Wang QJ. Strategies for constructing reaction networks of lubricant degradation Proceedings of the World Tribology Congress Iii - 2005. 917-918.  1
2005 Priestley RD, Broadbelt LJ, Torkelson JM. Structural relaxation of nanoconfined glassy polymer systems studied by fluorescence measurements Aiche Annual Meeting, Conference Proceedings. 4974.  1
2005 Yu X, Broadbelt LJ, Hutchinson RA. Kinetic modeling of acrylate polymerization at high temperature Aiche Annual Meeting, Conference Proceedings. 5029.  1
2005 Ellison CJ, Priestley RD, Broadbelt LJ, Mundra MK, Rittigstein P, Torkelson JM. On the glass transition and physical aging in nanoconfined polymers Annual Technical Conference - Antec, Conference Proceedings. 6: 274-278.  1
2004 Hatzimanikatis V, Li C, Ionita JA, Broadbelt LJ. Metabolic networks: enzyme function and metabolite structure. Current Opinion in Structural Biology. 14: 300-6. PMID 15193309 DOI: 10.1016/j.sbi.2004.04.004  0.68
2004 Wong HW, Li X, Swihart MT, Broadbelt LJ. Detailed kinetic modeling of silicon nanoparticle formation chemistry via automated mechanism generation Journal of Physical Chemistry A. 108: 10122-10132. DOI: 10.1021/jp049591w  1
2004 Wong HW, Nieto JCA, Swihart MT, Broadbelt LJ. Thermochemistry of silicon-hydrogen compounds generalized from quantum chemical calculations Journal of Physical Chemistry A. 108: 874-897. DOI: 10.1021/jp030727k  1
2004 McMillan SA, Snurr RQ, Broadbelt LJ. Interaction of divalent metal cations with ferrierite: Insights from density functional theory Microporous and Mesoporous Materials. 68: 45-53. DOI: 10.1016/j.micromeso.2003.12.008  1
2004 Li C, Henry CS, Jankowski MD, Ionita JA, Hatzimanikatis V, Broadbelt LJ. Computational discovery of biochemical routes to specialty chemicals Chemical Engineering Science. 59: 5051-5060. DOI: 10.1016/j.ces.2004.09.021  1
2004 Khan SS, Broadbelt LJ. A group additivity approach for the prediction of wavelength-dependent absorption cross-sections Atmospheric Environment. 38: 1015-1022. DOI: 10.1016/j.atmosenv.2003.10.054  1
2004 Haubein NC, Broadbelt LJ, Schlosberg RH. Quantum Chemical Investigation of the Koch Carbonylation of Methyl tert-Butyl Ether (MTBE) Industrial and Engineering Chemistry Research. 43: 18-29.  1
2003 McMillan SA, Haubein NC, Snurr RQ, Broadbelt LJ. Ab initio stochastic optimization of conformational and many-body degrees of freedom. Journal of Chemical Information and Computer Sciences. 43: 1820-8. PMID 14632428 DOI: 10.1021/ci034038h  1
2003 Wong HW, Li X, Swihart MT, Broadbelt LJ. Encoding of polycyclic Si-containing molecules for determining species uniqueness in automated mechanism generation. Journal of Chemical Information and Computer Sciences. 43: 735-42. PMID 12767131 DOI: 10.1021/ci020343b  1
2003 Haubein NC, McMillan SA, Broadbelt LJ. Many-body optimization using an ab initio monte carlo method. Journal of Chemical Information and Computer Sciences. 43: 68-74. PMID 12546540 DOI: 10.1021/ci0202887  1
2003 Kruse TM, Wong HW, Broadbelt LJ. Mechanistic modeling of polymer pyrolysis: Polypropylene Macromolecules. 36: 9594-9607. DOI: 10.1021/ma030322y  1
2003 Kruse TM, Souleimonova R, Cho A, Gray MK, Torkelson JM, Broadbelt LJ. Limitations in the synthesis of high molecular weight polymers via nitroxide-mediated controlled radical polymerization: Modeling studies Macromolecules. 36: 7812-7823. DOI: 10.1021/ma030091v  1
2003 McMillan SA, Broadbelt LJ, Snurr RQ. Effect of local framework heterogeneity on NO adsorption in cobalt-ferrierite Journal of Catalysis. 219: 117-125. DOI: 10.1016/S0021-9517(03)00196-9  1
2003 McMillan SA, Snurr RQ, Broadbelt LJ. Origin and characteristics of preferential adsorption on different sites in cobalt-exchanged ferrierite Journal of Physical Chemistry B. 107: 13329-13335.  1
2003 Kruse TM, Wong HW, Broadbelt LJ. Modeling the evolution of the full polystyrene molecular weight distribution during polystyrene pyrolysis Industrial and Engineering Chemistry Research. 42: 2722-2735.  1
2003 Li Q, Brown SE, Broadbelt LJ, Zheng JG, Wu NQ. Synthesis and characterization of MCM-41-supported Ba2SiO4 base catalyst Microporous and Mesoporous Materials. 59: 105-111.  1
2002 Klein MT, Hou G, Quann RJ, Wei W, Liao KH, Yang RS, Campain JA, Mazurek MA, Broadbelt LJ. BioMOL: a computer-assisted biological modeling tool for complex chemical mixtures and biological processes at the molecular level. Environmental Health Perspectives. 110: 1025-9. PMID 12634134  1
2002 Haubein NC, Broadbelt LJ, Mozeleski EJ, Schlosberg RH, Cook RA, Mehnert CP, Fǎrcaşiu D. 13C NMR study of the acid-catalyzed carbonylation of methyl tert-butyl ether (MTBE) Catalysis Letters. 80: 139-145. DOI: 10.1023/A:1015408425525  1
2002 Kruse TM, Woo OS, Wong HW, Khan SS, Broadbelt LJ. Mechanistic modeling of polymer degradation: A comprehensive study of polystyrene Macromolecules. 35: 7830-7844. DOI: 10.1021/ma020490a  1
2002 McMillan SA, Broadbelt LJ, Snurr RQ. Density functional theory investigation of cobalt siting in ferrierite Journal of Physical Chemistry B. 106: 10864-10872. DOI: 10.1021/jp020215q  1
2002 Li Q, Brown SE, Broadbelt LJ, Zheng JG. Catalytic degradation of polystyrene into styrene with solid base catalysts supported on MCM-41 American Chemical Society, Polymer Preprints, Division of Polymer Chemistry. 43: 902-903.  1
2001 Dooling DJ, Broadbelt LJ. Microkinetic models and dynamic Monte Carlo simulations of nonuniform catalytic systems Aiche Journal. 47: 1193-1202. DOI: 10.1002/aic.690470525  1
2001 Issen KA, Kinsey B, Brinson LC, Broadbelt LJ. Preparing future engineering faculty: A professional development series Asee Annual Conference Proceedings. 7973-7985.  1
2001 McMillan SA, Broadbelt LJ, Snurr RQ. Ab initio investigation of cobalt siting in zeolites Acs National Meeting Book of Abstracts. 41: 360-365.  1
2001 McMillan SA, Broadbelt LJ, Snurr RQ. Ab initio investigation of cobalt siting in zeolites Acs National Meeting Book of Abstracts. 41: 360-365.  1
2001 Wong HW, Broadbelt LJ. Tertiary resource recovery from waste polymers via pyrolysis: Neat and binary mixture reactions of polypropylene and polystyrene Industrial and Engineering Chemistry Research. 40: 4716-4723.  1
2001 Dooling DJ, Broadbelt LJ. Generic Monte Carlo tool for kinetic modeling Industrial and Engineering Chemistry Research. 40: 522-529.  1
2000 Woo OS, Kruse TM, Broadbelt LJ. Binary mixture pyrolysis of polystyrene and poly(α-methylstyrene) Polymer Degradation and Stability. 70: 155-160. DOI: 10.1016/S0141-3910(00)00101-4  1
2000 De Witt MJ, Broadbelt LJ. Binary interactions between high-density polyethylene and 4-(l-naphthylmethyl)bibenzyl during low-pressure pyrolysis Energy and Fuels. 14: 448-458.  1
2000 Broadbelt LJ, Snurr RQ. Applications of molecular modeling in heterogeneous catalysis research Applied Catalysis a: General. 200: 23-46.  1
2000 Wong HW, Kruse TM, Woo OS, Broadbelt LJ. Tertiary resource recovery from waste polymers via pyrolysis: Polypropylene Acs Division of Fuel Chemistry, Preprints. 45: 480-481.  1
2000 De Witt MJ, Dooling DJ, Broadbelt LJ. Computer generation of reaction mechanisms using quantitative rate information: Application to long-chain hydrocarbon pyrolysis Industrial and Engineering Chemistry Research. 39: 2228-2237.  1
2000 Woo OS, Ayala N, Broadbelt LJ. Mechanistic interpretation of base-catalyzed depolymerization of polystyrene Catalysis Today. 55: 161-171.  1
1999 Dooling DJ, Rekoske JE, Broadbelt LJ. Microkinetic models of catalytic reactions on nonuniform surfaces: application to model and real systems Langmuir. 15: 5846-5856. DOI: 10.1021/la981376h  1
1999 Klinke DJ, Broadbelt LJ. Theoretical study of hydrogen chemisorption on Ni(111) and Co(0001) surfaces Surface Science. 429: 169-177. DOI: 10.1016/S0039-6028(99)00363-5  1
1999 Klinke DJ, Dooling DJ, Broadbelt LJ. Theoretical study of methylidyne chemisorption on Ni(111) and Co(0001) surfaces Surface Science. 425: 334-342. DOI: 10.1016/S0039-6028(99)00221-6  1
1999 Dooling DJ, Nielsen RJ, Broadbelt LJ. A density-functional study of the interaction of nitrogen with ruthenium clusters Chemical Engineering Science. 54: 3399-3409. DOI: 10.1016/S0009-2509(98)00387-X  1
1999 Klinke DJ, Broadbelt LJ. Construction of a mechanistic model of Fischer-Tropsch synthesis on Ni(1 1 1) and Co(0 0 0 1) surfaces Chemical Engineering Science. 54: 3379-3389. DOI: 10.1016/S0009-2509(98)00386-8  1
1999 De Witt MJ, Dooling DJ, Broadbelt LJ. Application of computer generation of reaction mechanisms using quantitative rate information to hydrocarbon pyrolysis Acs Division of Fuel Chemistry, Preprints. 44: 476-477.  1
1998 Klinke DJ, Wilke S, Broadbelt LJ. A theoretical study of carbon chemisorption on Ni(111) and Co(0001) surfaces Journal of Catalysis. 178: 540-554.  1
1998 Woo OS, Broadbelt LJ. Recovery of high-valued products from styrene-based polymers through coprocessing: Experiments and mechanistic modeling Catalysis Today. 40: 121-140.  1
1997 Klein MT, Broadbelt LJ, Grittman DH. Generate rigorous pyrolysis models for olefins production by computer World Refining. 7: X1-44.  1
1997 De Witt MJ, Broadbelt LJ. Coprocessing of polymeric waste with coal: Reaction of polyethylene and coal model compounds Acs Division of Fuel Chemistry, Preprints. 42: 38-40.  1
1997 Broadbelt LJ, Rekoske JE. Transient and steady-state microkinetic models of catalytic reactions on nonuniform surfaces Studies in Surface Science and Catalysis. 109: 341-350.  1
1997 Dooling DJ, Broadbelt LJ. Investigation of the structure sensitivity of nitrogen adsorption on single crystal ruthenium clusters using density functional theory Studies in Surface Science and Catalysis. 109: 251-259.  1
1997 Broadbelt LJ, Klein MT, Dean BD, Andrews SM. Thermal stability of aliphatic-aromatic polyamide model compounds: Structure-reactivity relationships in the catalyzed thermal reaction of benzamides in the presence of copper halides Journal of Polymer Science, Part a: Polymer Chemistry. 35: 3305-3322.  1
1997 Klinke DJ, Broadbelt LJ. Mechanism Reduction during Computer Generation of Compact Reaction Models Aiche Journal. 43: 1828-1837.  1
1997 Susnow RG, Dean AM, Green WH, Peczak P, Broadbelt LJ. Rate-based construction of kinetic models for complex systems Journal of Physical Chemistry A. 101: 3731-3740.  1
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