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Ivan A. Konstantinov, Ph.D. - Publications

Affiliations: 
Chemical and Biological Engineering Northwestern University, Evanston, IL 
Area:
multiscale modeling, complex kinetics modeling, environmental catalysis, novel biochemical pathways, and polymerization/depolymerization kinetics
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18 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2018 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  0.529
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  0.521
2017 Austin ND, Sahinidis NV, Konstantinov IA, Trahan DW. COSMO-based computer-aided molecular/mixture design: A focus on reaction solvents Aiche Journal. 64: 104-122. DOI: 10.1002/Aic.15871  0.355
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  0.553
2016 Konstantinov I, Villa C, Karjala T, Jain P. Molecular Architecture of Multi-Block Polymer Synthesized in a Dual-Catalyst Single CSTR Macromolecular Reaction Engineering. 11: 1600047. DOI: 10.1002/Mren.201600047  0.322
2016 Konstantinov I, Villa C, Karjala T, Jain P. Dual Catalyst Model Describing the Effect of Branching on the Molecular Architecture of Polyolefins Macromolecular Reaction Engineering. 10: 140-150. DOI: 10.1002/Mren.201500040  0.315
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  0.573
2016 Martinez-De la Hoz JM, Konstantinov IA, Arturo SG, Dombrowski G. Theoretical Study of Reactions between Oxygen-Centered Radicals (•OH and SO4•-) and Vinyl Monomers in Aqueous Phase Macromolecular Theory and Simulations. 25: 475-481. DOI: 10.1002/Mats.201600023  0.33
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  0.537
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  0.511
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  0.453
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  0.526
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  0.531
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  0.473
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  0.437
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  0.498
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  0.462
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.  0.434
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