| Year |
Citation |
Score |
| 2020 |
Peng A, Kung MC, Brydon RRO, Ross MO, Qian L, Broadbelt LJ, Kung HH. Noncontact catalysis: Initiation of selective ethylbenzene oxidation by Au cluster-facilitated cyclooctene epoxidation. Science Advances. 6: eaax6637. PMID 32064337 DOI: 10.1126/Sciadv.Aax6637 |
0.357 |
|
| 2020 |
Bernabé BP, Woodruff T, Broadbelt LJ, Shea LD. Ligands, Receptors, and Transcription Factors that Mediate Inter-Cellular and Intra-Cellular Communication during Ovarian Follicle Development. Reproductive Sciences (Thousand Oaks, Calif.). PMID 31939199 DOI: 10.1007/S43032-019-00075-8 |
0.465 |
|
| 2020 |
Kostetskyy P, Coile MW, Terrian JM, Collins JW, Martin KJ, Brazdil JF, Broadbelt LJ. Selective production of glycolaldehyde via hydrothermal pyrolysis of glucose: Experiments and microkinetic modeling Journal of Analytical and Applied Pyrolysis. 149: 104846. DOI: 10.1016/J.Jaap.2020.104846 |
0.309 |
|
| 2019 |
St John PC, Strutz J, Broadbelt LJ, Tyo KEJ, Bomble YJ. Bayesian inference of metabolic kinetics from genome-scale multiomics data. Plos Computational Biology. 15: e1007424. PMID 31682600 DOI: 10.1371/Journal.Pcbi.1007424 |
0.325 |
|
| 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 |
0.763 |
|
| 2019 |
Strutz J, Martin J, Greene J, Broadbelt L, Tyo K. Metabolic kinetic modeling provides insight into complex biological questions, but hurdles remain. Current Opinion in Biotechnology. 59: 24-30. PMID 30851632 DOI: 10.1016/J.Copbio.2019.02.005 |
0.322 |
|
| 2019 |
Bhagat MN, Bennett CK, Chang G, Zhu Y, Raghuraman A, Belowich ME, Nguyen ST, Broadbelt LJ, Notestein JM. Enhancing the Regioselectivity of B(C6F5)3-Catalyzed Epoxide Alcoholysis Reactions Using Hydrogen-Bond Acceptors Acs Catalysis. 9: 9663-9670. DOI: 10.1021/Acscatal.9B03089 |
0.377 |
|
| 2019 |
Bennett CK, Bhagat MN, Zhu Y, Yu Y, Raghuraman A, Belowich ME, Nguyen ST, Notestein JM, Broadbelt LJ. Strong Influence of the Nucleophile on the Rate and Selectivity of 1,2-Epoxyoctane Ring Opening Catalyzed by Tris(pentafluorophenyl)borane, B(C6F5)3 Acs Catalysis. 9: 11589-11602. DOI: 10.1021/Acscatal.9B02607 |
0.346 |
|
| 2019 |
Vernuccio S, Bickel EE, Gounder R, Broadbelt LJ. Microkinetic Model of Propylene Oligomerization on Brønsted Acidic Zeolites at Low Conversion Acs Catalysis. 9: 8996-9008. DOI: 10.1021/Acscatal.9B02066 |
0.326 |
|
| 2019 |
Terrell E, Dellon LD, Dufour A, Bartolomei E, Broadbelt LJ, Garcia-Perez M. A Review on Lignin Liquefaction: Advanced Characterization of Structure and Microkinetic Modeling Industrial & Engineering Chemistry Research. 59: 526-555. DOI: 10.1021/Acs.Iecr.9B05744 |
0.325 |
|
| 2019 |
Dellon LD, Sung C, Robichaud DJ, Broadbelt LJ. 110th Anniversary: Microkinetic Modeling of the Vapor Phase Upgrading of Biomass-Derived Oxygenates Industrial & Engineering Chemistry Research. 58: 15173-15189. DOI: 10.1021/Acs.Iecr.9B03242 |
0.58 |
|
| 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 |
0.369 |
|
| 2018 |
Zhou X, Li W, Mabon R, Broadbelt LJ. A mechanistic model of fast pyrolysis of hemicellulose Energy & Environmental Science. 11: 1240-1260. DOI: 10.1039/C7Ee03208K |
0.378 |
|
| 2018 |
Zhou X, Brentzel ZJ, Kraus GA, Keeling PL, Dumesic JA, Shanks BH, Broadbelt LJ. Computational Framework for the Identification of Bioprivileged Molecules Acs Sustainable Chemistry & Engineering. 7: 2414-2428. DOI: 10.1021/Acssuschemeng.8B05275 |
0.335 |
|
| 2018 |
Yu Y, Zhu Y, Bhagat MN, Raghuraman A, Hirsekorn KF, Notestein JM, Nguyen ST, Broadbelt LJ. Mechanism of Regioselective Ring-Opening Reactions of 1,2-Epoxyoctane Catalyzed by Tris(pentafluorophenyl)borane: A Combined Experimental, Density Functional Theory, and Microkinetic Study Acs Catalysis. 8: 11119-11133. DOI: 10.1021/Acscatal.8B02632 |
0.394 |
|
| 2018 |
Brydon RRO, Peng A, Qian L, Kung HH, Broadbelt LJ. Microkinetic Modeling of Homogeneous and Gold Nanoparticle-Catalyzed Oxidation of Cyclooctene Industrial & Engineering Chemistry Research. 57: 4832-4840. DOI: 10.1021/Acs.Iecr.8B00315 |
0.348 |
|
| 2018 |
Yanez AJ, Natarajan P, Li W, Mabon R, Broadbelt LJ. Coupled Structural and Kinetic Model of Lignin Fast Pyrolysis Energy & Fuels. 32: 1822-1830. DOI: 10.1021/Acs.Energyfuels.7B03311 |
0.396 |
|
| 2018 |
Gao H, Waechter A, Konstantinov IA, Arturo SG, Broadbelt LJ. Application and comparison of derivative-free optimization algorithms to control and optimize free radical polymerization simulated using the kinetic Monte Carlo method Computers & Chemical Engineering. 108: 268-275. DOI: 10.1016/J.Compchemeng.2017.09.015 |
0.735 |
|
| 2017 |
Greene JL, Wäechter A, Tyo KEJ, Broadbelt LJ. Acceleration Strategies to Enhance Metabolic Ensemble Modeling Performance. Biophysical Journal. 113: 1150-1162. PMID 28877496 DOI: 10.1016/J.Bpj.2017.07.018 |
0.339 |
|
| 2017 |
Ma R, Schuette GF, Broadbelt LJ. Catalyst Screening through Quantum Chemical Calculations and Microkinetic Modeling: Hydrolysis of Carbon Dioxide Theoretical Foundations of Chemical Engineering. 51: 949-960. DOI: 10.1134/S0040579517060124 |
0.359 |
|
| 2017 |
Pelzer AW, Broadbelt LJ. Effects of Substituents on the SN2 Free Energy of Activation for α-O-4 Lignin Model Compounds The Journal of Physical Chemistry C. 121: 7603-7614. DOI: 10.1021/Acs.Jpcc.6B12078 |
0.327 |
|
| 2017 |
Oakley LH, Casadio F, Shull KR, Broadbelt LJ. Examination of Mechanisms for Formation of Volatile Aldehydes from Oxidation of Oil-Based Systems Industrial & Engineering Chemistry Research. 57: 139-149. DOI: 10.1021/Acs.Iecr.7B04168 |
0.39 |
|
| 2017 |
Dellon LD, Sung C, Robichaud DJ, Broadbelt LJ. Group Additivity Determination for Oxygenates, Oxonium Ions, and Oxygen-Containing Carbenium Ions Industrial & Engineering Chemistry Research. 56: 10259-10270. DOI: 10.1021/Acs.Iecr.7B02605 |
0.305 |
|
| 2017 |
Alexandratos SD, Biegler LT, Broadbelt LJ, Freeman BD, Lee JY, Li B, Morbidelli M, Ogunnaike BA, Ranade VV, Savage PE, Scurto AM, Shen Y, Walton KS, Xiao F. Why Wasn’t My Manuscript Sent Out for Review? Industrial & Engineering Chemistry Research. 56: 7109-7111. DOI: 10.1021/Acs.Iecr.7B02317 |
0.414 |
|
| 2017 |
Oakley LH, Casadio F, Shull KR, Broadbelt LJ. Theoretical Study of Epoxidation Reactions Relevant to Hydrocarbon Oxidation Industrial & Engineering Chemistry Research. 56: 7454-7461. DOI: 10.1021/Acs.Iecr.7B01443 |
0.397 |
|
| 2017 |
Brydon RRO, Broadbelt LJ. Mechanistic Modeling of the Partial Oxidation of 1,3-Propanediol: Comparison of Free-Radical and Concerted Mechanisms Industrial & Engineering Chemistry Research. 56: 6599-6607. DOI: 10.1021/Acs.Iecr.7B00851 |
0.364 |
|
| 2017 |
Dellon LD, Yanez AJ, Li W, Mabon R, Broadbelt LJ. Computational Generation of Lignin Libraries from Diverse Biomass Sources Energy & Fuels. 31: 8263-8274. DOI: 10.1021/Acs.Energyfuels.7B01150 |
0.31 |
|
| 2017 |
Gao H, Konstantinov IA, Arturo SG, Broadbelt LJ. On the modeling of number and weight average molecular weight of polymers Chemical Engineering Journal. 327: 906-913. DOI: 10.1016/J.Cej.2017.06.131 |
0.737 |
|
| 2017 |
Gao H, Broadbelt LJ, Konstantinov IA, Arturo SG. Acceleration of kinetic monte carlo simulations of free radical copolymerization: A hybrid approach with scaling Aiche Journal. 63: 4013-4021. DOI: 10.1002/Aic.15751 |
0.749 |
|
| 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 |
0.336 |
|
| 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 |
0.767 |
|
| 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 |
0.347 |
|
| 2016 |
Zhou X, Broadbelt LJ, Vinu R. Mechanistic Understanding of Thermochemical Conversion of Polymers and Lignocellulosic Biomass Advances in Chemical Engineering. 49: 95-198. DOI: 10.1016/Bs.Ache.2016.09.002 |
0.369 |
|
| 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 |
0.764 |
|
| 2016 |
Zhou X, Li W, Mabon R, Broadbelt LJ. A Critical Review on Hemicellulose Pyrolysis Energy Technology. 5: 52-79. DOI: 10.1002/Ente.201600327 |
0.303 |
|
| 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 |
0.339 |
|
| 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 |
0.304 |
|
| 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 |
0.318 |
|
| 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 |
0.747 |
|
| 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 |
0.394 |
|
| 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 |
0.382 |
|
| 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 |
0.349 |
|
| 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 |
0.356 |
|
| 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 |
0.357 |
|
| 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 |
0.726 |
|
| 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 |
0.763 |
|
| 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 |
0.338 |
|
| 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 |
0.319 |
|
| 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 |
0.798 |
|
| 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 |
0.335 |
|
| 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 |
0.363 |
|
| 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 |
0.312 |
|
| 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 |
0.706 |
|
| 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 |
0.368 |
|
| 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 |
0.735 |
|
| 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 |
0.346 |
|
| 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 |
0.313 |
|
| 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 |
0.455 |
|
| 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 |
0.465 |
|
| 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 |
0.626 |
|
| 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 |
0.39 |
|
| 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 |
0.416 |
|
| 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 |
0.641 |
|
| 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 |
0.472 |
|
| 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 |
0.711 |
|
| 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 |
0.368 |
|
| 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 |
0.648 |
|
| 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 |
0.645 |
|
| 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 |
0.795 |
|
| 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 |
0.781 |
|
| 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 |
0.447 |
|
| 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 |
0.62 |
|
| 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 |
0.729 |
|
| 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 |
0.694 |
|
| 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 |
0.638 |
|
| 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 |
0.703 |
|
| 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 |
0.624 |
|
| 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 |
0.483 |
|
| 2011 |
Galdones E, Penalver Bernabe B, Skory RM, Mackovic D, Broadbelt LJ, Shea LD, Woodruff T. Ovarian Expression of Cartilage Oligomeric Matrix Protein as a Potential Biomarker of Antral Follicle Development in the Mouse. Biology of Reproduction. 85: 647-647. DOI: 10.1093/Biolreprod/85.S1.647 |
0.434 |
|
| 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 |
0.694 |
|
| 2011 |
Adamczyk AJ, Broadbelt LJ. Thermochemical property estimation of hydrogenated silicon clusters Journal of Physical Chemistry A. 115: 8969-8982. DOI: 10.1021/jp2018023 |
0.642 |
|
| 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 |
0.656 |
|
| 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 |
0.495 |
|
| 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 |
0.638 |
|
| 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 |
0.733 |
|
| 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 |
0.34 |
|
| 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 |
0.36 |
|
| 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 |
0.616 |
|
| 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 |
0.485 |
|
| 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 |
0.726 |
|
| 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 |
0.765 |
|
| 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 |
0.722 |
|
| 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 |
0.627 |
|
| 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 |
0.634 |
|
| 2010 |
HIDDING B, FIKRI M, BOZKURT M, SCHULZ C, SOLTNER T, KORNATH A, PFITZNER M, LANG M, ADAMCZYK AJ, BROADBELT L, ELLERBROCK H, SIMONE D, BRUNO C. Spiking of Hydrocarbon Fuels with Silanes-based Combustion Enhancers Transactions of the Japan Society For Aeronautical and Space Sciences, Aerospace Technology Japan. 8: Pa_39-Pa_45. DOI: 10.2322/Tastj.8.Pa_39 |
0.69 |
|
| 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 |
0.659 |
|
| 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 |
0.763 |
|
| 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 |
0.406 |
|
| 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 |
0.69 |
|
| 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 |
0.57 |
|
| 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 |
0.371 |
|
| 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 |
0.521 |
|
| 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 |
0.745 |
|
| 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 |
0.661 |
|
| 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 |
0.713 |
|
| 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. |
0.787 |
|
| 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 |
0.731 |
|
| 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 |
0.663 |
|
| 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 |
0.624 |
|
| 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 |
0.713 |
|
| 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 |
0.371 |
|
| 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 |
0.722 |
|
| 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 |
0.679 |
|
| 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 |
0.63 |
|
| 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 |
0.357 |
|
| 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 |
0.352 |
|
| 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 |
0.692 |
|
| 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 |
0.52 |
|
| 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 |
0.38 |
|
| 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 |
0.708 |
|
| 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 |
0.625 |
|
| 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 |
0.61 |
|
| 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 |
0.598 |
|
| 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 |
0.771 |
|
| 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 |
0.603 |
|
| 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 |
0.723 |
|
| 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 |
0.381 |
|
| 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 |
0.639 |
|
| 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 |
0.782 |
|
| 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 |
0.596 |
|
| 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 |
0.624 |
|
| 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 |
0.396 |
|
| 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 |
0.567 |
|
| 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 |
0.802 |
|
| 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 |
0.519 |
|
| 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 |
0.47 |
|
| 2008 |
Finley SD, Broadbelt LJ, Hatzimanikatis V. Generation and characterization of novel pathways to degrade xenobiotics Aiche Annual Meeting, Conference Proceedings. |
0.591 |
|
| 2008 |
Broadbelt LJ, Pfaendtner J. Mechanistic modeling of lubricant degradation: The autoxidation of alkanes Acs National Meeting Book of Abstracts. |
0.494 |
|
| 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. |
0.719 |
|
| 2008 |
Finley SD, Gupta D, Broadbelt LJ, Brundage KM, Klinke DJ. Dynamics and regulation of Il-12 receptor signaling Aiche Annual Meeting, Conference Proceedings. |
0.557 |
|
| 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 |
0.609 |
|
| 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 |
0.353 |
|
| 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 |
0.753 |
|
| 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 |
0.597 |
|
| 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 |
0.706 |
|
| 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 |
0.74 |
|
| 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 |
0.77 |
|
| 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 |
0.791 |
|
| 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 |
0.764 |
|
| 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 |
0.77 |
|
| 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 |
0.618 |
|
| 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 |
0.662 |
|
| 2006 |
Majumder D, Broadbelt LJ. A multiscale scheme for modeling catalytic flow reactors Aiche Journal. 52: 4214-4228. DOI: 10.1002/Aic.11030 |
0.614 |
|
| 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 |
0.771 |
|
| 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 |
0.792 |
|
| 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 |
0.784 |
|
| 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 |
0.619 |
|
| 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 |
0.791 |
|
| 2005 |
Broadbelt LJ, Pfaendtner J. Lexicography of kinetic modeling of complex reaction networks Aiche Journal. 51: 2112-2121. DOI: 10.1002/Aic.10599 |
0.578 |
|
| 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. |
0.49 |
|
| 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. |
0.508 |
|
| 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 |
0.623 |
|
| 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 |
0.63 |
|
| 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. DOI: 10.1021/Ie030139T |
0.784 |
|
| 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 |
0.67 |
|
| 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 |
0.78 |
|
| 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 |
0.573 |
|
| 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 |
0.778 |
|
| 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 |
0.613 |
|
| 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 |
0.779 |
|
| 2003 |
Kruse TM, Wong HW, Broadbelt LJ. Mechanistic modeling of polymer pyrolysis: Polypropylene Macromolecules. 36: 9594-9607. DOI: 10.1021/Ma030322Y |
0.805 |
|
| 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 |
0.782 |
|
| 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. DOI: 10.1021/Jp0357166 |
0.683 |
|
| 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. DOI: 10.1021/Ie020657O |
0.793 |
|
| 2003 |
Kruse TM, Wong H, Broadbelt LJ. Modeling the Evolution of the Full Polystyrene Molecular Weight Distribution during Polystyrene Pyrolysis Industrial & Engineering Chemistry Research. 42: 2722-2735. DOI: 10.1021/ie020657o |
0.552 |
|
| 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 |
0.693 |
|
| 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. |
0.632 |
|
| 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 DOI: 10.1289/Ehp.02110S61025 |
0.644 |
|
| 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 |
0.787 |
|
| 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 |
0.792 |
|
| 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 |
0.686 |
|
| 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. DOI: 10.1021/Ie010171S |
0.331 |
|
| 2001 |
Wong H, Broadbelt LJ. Tertiary Resource Recovery from Waste Polymers via Pyrolysis: Neat and Binary Mixture Reactions of Polypropylene and Polystyrene Industrial & Engineering Chemistry Research. 40: 4716-4723. DOI: 10.1021/ie010171s |
0.587 |
|
| 2001 |
Dooling DJ, Broadbelt LJ. Generic Monte Carlo tool for kinetic modeling Industrial and Engineering Chemistry Research. 40: 522-529. DOI: 10.1021/Ie000310Q |
0.701 |
|
| 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 |
0.683 |
|
| 2001 |
McMillan SA, Broadbelt LJ, Snurr RQ. Ab initio investigation of cobalt siting in zeolites Acs National Meeting Book of Abstracts. 41: 360-365. |
0.552 |
|
| 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. DOI: 10.1021/Ie990608K |
0.716 |
|
| 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. DOI: 10.1021/Ef990172L |
0.363 |
|
| 2000 |
Broadbelt LJ, Snurr RQ. Applications of molecular modeling in heterogeneous catalysis research Applied Catalysis a-General. 200: 23-46. DOI: 10.1016/S0926-860X(00)00648-7 |
0.554 |
|
| 2000 |
Woo OS, Ayala N, Broadbelt LJ. Mechanistic interpretation of base-catalyzed depolymerization of polystyrene Catalysis Today. 55: 161-171. DOI: 10.1016/S0920-5861(99)00235-7 |
0.346 |
|
| 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 |
0.782 |
|
| 2000 |
Broadbelt LJ, Snurr RQ. Applications of molecular modeling in heterogeneous catalysis research Applied Catalysis a: General. 200: 23-46. |
0.418 |
|
| 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. |
0.763 |
|
| 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 |
0.709 |
|
| 1999 |
De Witt MJ, Broadbelt LJ. Binary Interactions between Tetradecane and 4-(1-Naphthylmethyl)bibenzyl during Low- and High-Pressure Pyrolysis Energy & Fuels. 13: 969-983. DOI: 10.1021/Ef980246D |
0.311 |
|
| 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 |
0.307 |
|
| 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 |
0.659 |
|
| 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 |
0.668 |
|
| 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 |
0.386 |
|
| 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. |
0.659 |
|
| 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. DOI: 10.1016/S0920-5861(97)00130-2 |
0.352 |
|
| 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. DOI: 10.1021/Jp9637690 |
0.542 |
|
| 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. DOI: 10.1016/S0167-2991(97)80421-1 |
0.352 |
|
| 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. DOI: 10.1016/S0167-2991(97)80412-0 |
0.666 |
|
| 1997 |
Klinke DJ, Broadbelt LJ. Mechanism Reduction during Computer Generation of Compact Reaction Models Aiche Journal. 43: 1828-1837. DOI: 10.1002/Aic.690430718 |
0.383 |
|
| 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. DOI: 10.1002/(Sici)1099-0518(19971115)35:15<3305::Aid-Pola24>3.0.Co;2-E |
0.546 |
|
| 1997 |
Klein MT, Broadbelt LJ, Grittman DH. Generate rigorous pyrolysis models for olefins production by computer World Refining. 7: X1-44. |
0.408 |
|
| 1996 |
Broadbelt LJ, Stark SM, Klein MT. Computer generated reaction modelling: Decomposition and encoding algorithms for determining species uniqueness Computers and Chemical Engineering. 20: 113-129. DOI: 10.1016/0098-1354(94)00009-D |
0.489 |
|
| 1996 |
Broadbelt LJ, Rekoske JE. Necessary levels of detail in microkinetic models of catalytic reactions on nonuniform surfaces Chemical Engineering Science. 51: 3337-3347. DOI: 10.1016/0009-2509(95)00385-1 |
0.338 |
|
| 1995 |
Broadbelt LJ, Stark SM, Klein MT. Termination of computer-generated reaction mechanisms: Species rank-based convergence criterion Industrial and Engineering Chemistry Research. 34: 2566-2573. DOI: 10.1021/Ie00047A003 |
0.555 |
|
| 1995 |
Broadbelt LJ, LaMarca C, Klein MT, Dean BD, Andrews SM. Chemical modeling analysis of poly(aryl ether sulfone) thermal stability through computer-generated reaction mechanisms Industrial and Engineering Chemistry Research. 34: 4212-4221. DOI: 10.1021/Ie00039A009 |
0.558 |
|
| 1995 |
Broadbelt LJ, Klein MT, Dean BD, Andrews SM. Structure/reactivity relationships for high-performance polyamides: Kinetics of the reactions of N,N′-dihexylphthalamides in the presence of added copper iodide and water Journal of Polymer Science, Part a: Polymer Chemistry. 33: 533-546. DOI: 10.1002/Pola.1995.080330320 |
0.514 |
|
| 1995 |
Broadbelt LJ, Klein MT, Dean BD, Andrews SM. Influence of poly(arylether sulfone) molecular weight distribution on measures of global thermal stability Journal of Applied Polymer Science. 58: 1325-1334. DOI: 10.1002/App.1995.070580814 |
0.529 |
|
| 1995 |
Broadbelt LJ, Klein MT, Dean BD, Andrews SM. Thermal degradation of aliphatic-aromatic polyamides: kinetics of N,N′-dihexylisophthalamide neat and in presence of copper iodide Journal of Applied Polymer Science. 56: 803-815. DOI: 10.1002/App.1995.070560705 |
0.526 |
|
| 1994 |
Broadbelt LJ, Klein MT, Dean BD, Andrews SM. Thermal stability of high performance poly(aryl ether sulfones): Structure/reactivity relationships in the pyrolysis of oligomeric model compounds Industrial and Engineering Chemistry Research. 33: 2265-2271. DOI: 10.1021/Ie00034A003 |
0.542 |
|
| 1994 |
Broadbelt LJ, Stark SM, Klein MT. Computer generated pyrolysis modeling: On-the-fly generation of species, reactions, and rates Industrial & Engineering Chemistry Research. 33: 790-799. DOI: 10.1021/Ie00028A003 |
0.557 |
|
| 1994 |
Broadbelt LJ, Chu A, Klein MT. Thermal stability and degradation of aromatic polyamides. Part 2. Structure-reactivity relationships in the pyrolysis and hydrolysis of benzamides Polymer Degradation and Stability. 45: 57-70. DOI: 10.1016/0141-3910(94)90178-3 |
0.536 |
|
| 1994 |
Broadbelt LJ, Dziennik S, Klein MT. Thermal stability and degradation of aromatic polyamides. 1. Pyrolysis and hydrolysis pathways, kinetics and mechanisms of N-phenylbenzamide Polymer Degradation and Stability. 44: 137-146. DOI: 10.1016/0141-3910(94)90157-0 |
0.519 |
|
| 1994 |
Broadbelt LJ, Stark SM, Klein MT. Computer generated reaction networks: on-the-fly calculation of species properties using computational quantum chemistry Chemical Engineering Science. 49: 4991-5010. DOI: 10.1016/0009-2509(94)00326-2 |
0.515 |
|
| 1993 |
Libanati C, Broadbelt L, Lamarca C, Klein MT, Andrews SM, Cotter RJ. Mechanistic modelling of polymer pyrolysis using monte carlo methods Molecular Simulation. 11: 187-204. DOI: 10.1080/08927029308022508 |
0.564 |
|
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