“Harnessing Compositional Gradients to Elucidate Phase Behaviors Towards High Performance Polymer Semiconductor Blends,” R. Venkatesh, A. Liu, Y. Zheng, H. Zhao, M. A. Grover, C. Meredith, E. Reichmanis, ACS Applied Electronic Materials (2024). [Link]
“A feature selection method for overlapping peaks in vibrational spectroscopy using nonnegatively constrained classical least squares,” S. H. Crouse, R. W. Rousseau, M. A. Grover, Computers & Chemical Engineering, 189, (6), 108785 (2024). [Link]
“Characterization, Solubility, and Hygroscopicity of BMS-817399,” R. Prasad, S. Kocevska, D. Skliar, M. A. Grover, R. W. Rousseau, Organic Process Research and Development (2024). [Link]
“OpenCrystalData: An open-access particle image database to facilitate learning, experimentation, and development of image analysis models for crystallization processes,” Y. Barhate, C. Boyle, H. Salami, W. Wu, N. Taherimakhsousi, C. Rabinowitz, A. Bommarius, J. Cardona, Z. K. Nagy, R. W. Rousseau, M. A. Grover, Digital Chemical Engineering, 11, (6), 100150 (2024). [Link]
2023
“Modeling of Nucleation, Growth, and Dissolution of Paracetamol in Ethanol Solution for Unseeded Batch Cooling Crystallization with Temperature-Cycling Strategy,” Y. Kim, Y. Kawajiri, R. W. Rousseau, M. A. Grover, Industrial & Engineering Chemistry Research, 62, (6), 2866-2881 (2023). [Link]
“Overlap concentration generates optimum device performance for DPP-based conjugated polymers,” R. Venkatesh, Y. Zheng, A. L. Liu, H. Zhao, C. Silva, C. J. Takacs, M. A. Grover, J. C. Meredith, E. Reichmanis, Organic Electronics, 117, 106779 (2023). [Link]
“Total turnover number prediction of an aggregating biocatalyst: Amino ester hydrolase (AEH),” C. E. Lagerman, J. K. Blum, T. A. Rogers, M. A. Grover, R. W. Rousseau, A. S. Bommarius, Chemical Engineering Science, 277, 118804 (2023). [Link]
“Magnetic Separation of Immobilized Biocatalyst Enables Continuous Manufacturing with a Solids-Forming Reaction,” C. Lagerman, G. Marshall, M. McDonald, P. Harris, M. Grover, R. Rousseau, A. Bommarius, Reaction Chemistry & Engineering, 8, 2323–2331 (2023). [Link]
“Quantifying Dense Multicomponent Slurries with In-line ATR-FTIR and Raman Spectroscopy: A Hanford case study,” R. Prasad, S. H. Crouse, R. W. Rousseau, Martha A. Grover, Industrial & Engineering Chemistry Research, 62, 39, 15962–15973 (2023). [Link]
“Improvement of α-amino ester hydrolase stability via computational protein design,” Colton E. Lagerman, Emily A. Joe, Martha A. Grover, Ronald W. Rousseau, Andreas S. Bommarius, The Protein Journal, 42, 675-684 (2023).
“Conjugated Polymer Process Ontology and Experimental Data Repository for Organic Field-Effect Transistors,” A. L. Liu, M. Lee, R. Venkatesh, J. A. Bonsu, R. Volkovinsky, J. C. Meredith, E. Reichmanis, M. A. Grover, Chemistry of Materials, 35, 21, 8816-8826 (2023). [Link]
“Real-time infrared spectroscopy coupled with blind source separation for nuclear waste process monitoring,” S. H. Crouse, S. Kocevska, S. Noble, R. Prasad, A. M. Howe, D. P. Lambert, R. W. Rousseau, M. A. Grover, Frontiers in Nuclear Engineering, 2 (2023). [Link]
2022
“Control of microparticle assembly,” X. Tang, M. A. Grover, Annu. Rev. Control Robot. Auton. Syst.5, 1–23 (2022). [Link]
“Urea and acetamide solutions circumvent the strand inhibition problem to allow multiple rounds of DNA and RNA copying,” A. Lozoya-Colina, B. E. Clifton, M. A. Grover, N. V. Hud, ChemBioChem, 23, e202100495 (2022). [Link]
“Periodic wet milling as a solution to size-based separation of crystal products from biocatalyst for continuous reactive crystallization,” H. Salami, P. R. Harris, D. C. Yu, A. S. Bommarius, R. W. Rousseau, M. A. Grover, Chemical Engineering Research and Design, 177, 473–483 (2022). [Link]
“The solution is the solution: Data-driven elucidation of solution-to-device feature transfer for π-conjugated polymer semiconductors,” C. P. Callaway, A. L. Liu, R. Venkatesh, Y. Zheng, M. Lee, J. C. Meredith, M. A. Grover, C. Risko, E. Reichmanis, ACS Appl. Mater. Interfaces, 14(3), 3613–3620 (2022). [Link]
“Differential Oligomerization of Alpha versus Beta Amino Acids and Hydroxy Acids in Abiotic Proto-Peptide Synthesis Reactions,” Frenkel-Pinter, M.; Jacobson, K.C.; Eskew-Martin, J.; Forsythe, J.G.; Grover, M.A.; Williams, L.D.; Hud, N.V. Life, 12, 265 (2022). [Link]
“Reactor design and optimization of α-amino ester hydrolase-catalyzed synthesis of cephalexin,” Frontiers in Bioengineering and Biotechnology, 10:826357 (2022). [Link]
“Effect of ion interactions on the Raman spectrum of NO3-: Toward monitoring of low-activity nuclear waste at Hanford, S. Kocevska, G. M. Maggioni, S. H. Crouse, R. Prasad, R. W. Rousseau, M. A. Grover, Chemical Engineering Research and Design, 181, 173–194 (2022). [Link]
“Water-based dynamic depsipeptide chemistry: Building block recycling and oligomer distribution control using hydration-dehydration cycles,” Martin C, Moran Frenkel-Pinter, Kelvin H. Smith, Victor F. Rivera-Santana, Alyssa B. Sargon, Kaitlin C. Jacobson, Aikomari Guzman-Martinez, Loren Dean Williams, Luke J. Leman, Charles L. Liotta, Martha A. Grover, Nicholas V. Hud, JACS Au, 2(6), 1395–1404 (2022). [Link]
“Composition Gradient High-Throughput Polymer Libraries Enabled by Passive Mixing and Elevated Temperature Operability,” A. L. Liu, E. M. Dogan-Guner, M. McBride, R. Venkatesh, M. A. Gonzalez, E. Reichmanis, Martha A. Grover, and J. C. Meredith, Chemistry of Materials, 34(15), 6659–6670. [Link]
“Selectivity and kinetic modeling of penicillin G acylase variants for the synthesis of cephalexin under a broad range of substrate concentrations,” Patrick R. Harris, Martha A. Grover, Ronald W. Rousseau, Andreas S. Bommarius, Biotechnol Bioeng.119:3117–3126 (2022). [Link]
“Online Graduate Certificate in Data Science for the Chemical Industry,” A. Medford, F. Boukouvala, M. Grover, D. Sholl, C. Meredith, P. Cheng, S. Choi, G. Gusmão, Z. Kilwein, S. Ravutla, F. Wirth, Z. Sewer, J. Wooley, Chemical Engineering Education, 56(4) 249–259 (2022). [Link]
2021
“Reactive crystallization: a review,” M. A. McDonald, H. Salami, P. R. Harris, C. E. Lagerman, X. Yang, A. S. Bommarius, M. A. Grover, R. W. Rousseau, Reaction Chemistry & Engineering, 6, 364-400 (2021). [Link]
“Chemical control of peptide material phase transitions,” J. Tan, L. Zhang, M.-C. Hsieh, J. T. Goodwin, M. A. Grover, D. G. Lynn, Chemical Sciences, 12, 3025–3031 (2021). [Link]
“Spectroscopic Quantification of Target Species in a Complex Mixture Using Blind Source Separation and Partial Least-Squares Regression: A Case Study on Hanford Waste,” S. Kocevska, G. M. Maggioni, R.W. Rousseau, and M. A. Grover, Ind. Eng. Chem. Res., 60, 27, 9885–9896 (2021). [Link]
“In Situ Imaging Combined with Deep Learning for Crystallization Process Monitoring: Application to Cephalexin Production,” H. Salami, M. A. McDonald, A. S. Bommarius, R. W. Rousseau, M. A. Grover, Org. Process Res. Dev. 25, 7, 1670–1679 (2021). [Link]
“Data science guided experiments identify conjugated polymer solution concentration as a key parameter in device performance,” R. Venkatesh, Y. Zheng, C. Viersen, A. Liu, C. Silva, M. Grover, E. Reichmanis, ACS Materials Letters, 3, 1321–1327 (2021). [Link]
“Kinetic model development for α-amino ester hydrolase (AEH) catalyzed synthesis of β-lactam antibiotics,” C. E. Lagerman, M. A. Grover, R. W. Rousseau, A. S. Bommarius, Chemical Engineering Journal, 426, 131816 (2021). [Link]
2020
“The pH dependent mechanisms of non-enzymatic peptide bond cleavage reactions,” Y. Sun, M. Frenkel-Pinter, C. Liotta, M. A. Grover, Physical Chemistry Chemical Physics Physical Chemistry Chemical Physics, 22, 107–113 (2020). [Link]
“Toward data-enabled process optimization of deformable electronic polymer-based devices,” M. McBride, A. Liu, E. Reichmanis and M. A. Grover, Current Opinion in Chemical Engineering, 27, 72–80 (2020). [Link]
“Optimal feedback control of batch self-assembly processes using dynamic programming,” M. A. Grover, D. J. Griffin, X. Tang, Y. Kim, J. Process Control, 88, 32-42 (2020). [Link]
“Comparison of multiple factors that impact the efficiency of non‐enzymatic DNA ligation: Key parameters for maximizing ligation rates and yields with carbodiimide activation,” C. Obianyor, G. Newnam, B. Clifton, M. Grover, N. V. Hud, ChemBioChem, 21(32), 3359-3370 (2020). [Link]
“Model development for enzymatic reactive crystallization of b-lactam antibiotics: a reaction-diffusion-crystallization approach,” H. Salami, C. E. Lagerman, P. R. Harris, M. A. McDonald, A. S. Bommarius, R. W. Rousseau, M. A. Grover, Reaction Chemistry & Engineering, 5, 2064 2080 (2020). [Link]
“Small data machine learning: Classification and prediction of poly(ethylene terephthalate) stabilizer using molecular descriptors,” A. L. Liu, R. Venkatesh, M. McBride, E. Reichmanis, J. C. Meredith, M. A. Grover, ACS Applied Polymer Materials, 2(12) 5592-5601 (2020). [Link]
2019
“Control of nucleation density in conjugated polymers via seed nucleation,” M. McBride, G. Bacardi, C. Morales, B. Risteen, D. Keane, E. Reichmanis, M. Grover, Applied Materials & Interfaces, 11(41), 37955–37965 (2019). [Link]
“Analysis of multicomponent ionic mixtures using blind source separation: A processing case study”, G. M. Maggioni, S. Kocevska, M. A. Grover, R. W. Rousseau, Industrial & Engineering Chemistry Research, 58(50), 22640–22651 (2019). [Link]
“Solvent viscosity facilitates replication and ribozyme catalysis from an RNA duplex in a model prebiotic process,” C. He, A. Lozoya-Colinas, I. Gallego, M. A. Grover, and N. V. Hud, Nucleic Acids Research, 47, 6569–6577 (2019). [Link]
“Systems analysis for peptide systems chemistry,” M. A. Grover, M.-C. Hsieh, D. G. Lynn, Life, 9(3), 55 (2019). [Link]
“Understanding the coacervate-to-vesicle transition of globular fusion proteins to engineer vesicle size and membrane heterogeneity,” Y. Jang, M.-C. Hsieh, D. Dautel, S. Guo, M. A. Grover, J. Champion, Biomacromolecules, 20(9), 3494–3503 (2019). [Link]
“Crystallization kinetics of cephalexin monohydrate in the presence of cephalexin precursors,” M. A. McDonald, G. D. Marshall, A. S. Bommarius, M. A. Grover, R. W. Rousseau, Crystal Growth & Design, 19, 5065–5074 (2019). [Link]
“Direct observation of growth rate dispersion in the reactive crystallization of ampicillin,” M. A. McDonald, A. S. Bommarius, M. A. Grover, R. W. Rousseau, Processes, 7, 390 (2019). [Link]
“Continuous reactive crystallization of β-lactam antibiotics catalyzed by penicillin Gacylase. Part I: Model development,” M. A. McDonald, A. S. Bommarius, R. W. Rousseau, M. A. Grover, Computers and Chemical Engineering, 123, 331–343 (2019). [Link]
“Continuous reactive crystallization of β-lactam antibiotics catalyzed by penicillin Gacylase. Part II: Case study on ampicillin and product purity,” M. A. McDonald, A. S. Bommarius, M. A. Grover, R. W. Rousseau, Computers and Chemical Engineering, 126, 332-341 (2019). [Link]
2018
“A polymer blend approach for creation of effective conjugated polymer charge transport pathways,” M. McBride, N. Persson, D. Keane, G. Bacardi, E. Reichmanis, M. A. Grover, ACS Applied Materials and Interfaces, 10, 36464–36474 (2018). [Link]
“Kinetic model discrimination of penicillin G acylase thermal deactivation by non-isothermal continuous activity assay,” M. A. McDonald, L. Bromig, M. A. Grover, Ronald W Rousseau, Chemical Engineering Science, 187, 79-86 (2018). [Link]
“Solving materials’ small data problem with dynamic experimental databases,” M. McBride, N. Persson, E. Reichmanis, M. A. Grover, Processes, 6(7), 79 (2018). [Link]
“A Prototype of a Neural, Powered, Transtibial Prosthesis for the Cat: Benchtop Characterization,” H. Park, M. S. Islam, M. A. Grover, A. N. Klishko, B. I. Prilutsky, S. P. DeWeerth, Frontiers in Neuroscience, 12, 471 (2018). [Link]
2017
“Elongation of Model Prebiotic Proto-Peptides by Continuous Monomer Feeding,” S.-S. Yu, M. D. Solano, M. K. Blanchard, M. T. Soper-Hopper, R. Krishnamurty, F. M. Fernandez, N. V. Hud, F. J. Schork, M. A. Grover, Macromolecules, 50(23), 9286–9294 (2017). [Link]
“Multistep conformation selection in amyloid assembly,” M.-C. Hsieh, C. Liang, A. K. Mehta, D. G. Lynn, M. A. Grover, Journal of the American Chemical Society, 139(47), 17007–17010 (2017). [Link]
“Expanding the informational chemistries of life: peptide/RNA networks,” O. Tara, C. Chen, T. O. Omosen, M. C. Hsieh, A. Rha, J. T. Goodwin, A. K. Mehta, M. A. Grover, D. G. Lynn, Philosophical Transactions of the Royal Society A – Mathematical, Physical, and Engineering Sciences, 375(2109), 20160356 (2017). [Link]
“High-throughput image analysis of fibrillar materials: A case study on polymer nanofiber packing, alignment, and defects in OFETs,” N. Persson, J. Rafshoon, K. Naghshpour, T. Fast, P.-H. Chu, M. McBride, B. Risteen, M. Grover, E. Reichmanis, ACS Applied Materials & Interfaces, 9(41), 36090–36102 (2017).[Link]
“Surveying the sequence diversity of model prebiotic peptides by mass spectrometry,” J. G. Forsythe, A. S. Petrov, W. C. Millar, S.-S. Yu, R. Krishnamurthy,. M. A. Grover, N. V. Hud, F. M. Fernández, Proceedings of the National Academy of Sciences, 114(37), E7652–E7659.[Link]
“A Kinetic Model for Two-Step Nucleation of Peptide Assembly," M.-C. Hsieh, D. G. Lynn, M. A. Grover, Journal of Physical Chemistry Part B, 121(31), 7401-7411 (2017). [Link]
“Collision cross section predictions using 2-dimensional molecular descriptors,” M.T. Soper-Hopper, A.S. Petrov, J.N. Howard, S.-S. Yu, J.G. Forsythe, M.A. Grover, F.M. Fernandez, Chemical Communications, 53(54), 7624-7627 (2017).[Link]
“A comparison of open-loop and closed-loop strategies in colloidal self-assembly,” X. Tang, J. Zhang, M. A Bevan, M. A. Grover, accepted in Journal of Process Control, 60, 141-151. [Link]
“Closed-loop characterization of neuronal activation using electrical stimulation and optical imaging,” M. L. Kuykendal, G. S. Guvanasen, S. M. Potter, M.A. Grover, Stephen P. DeWeerth, Processes, 5(2), 30 (2017). [Link to full text]
“Group Intelligence: an active learning exploration of diversity in evolution,” C. J. Parsons, M. K. Salaita, C. H. Hughes, D. G. Lynn, A. Fristoe, A. Fristoe, M. A. Grover, Journal of Chemical Education, 94(6), 717–721 (2017). [Link to full text]
“Targeted stimulation using differences in activation probability across the strength–duration space,” M. L. Kuykendal, S. M. Potter, M. A. Grover, S. P. DeWeerth, Processes, 5(2), 14 (2017). [Link to full text]
“Modeling of nucleation and growth kinetics for unseeded batch cooling crystallization,” H. Li, Y. Kawajiri, M. A. Grover, and Ronald W. Rousseau, Industrial & Engineering Chemistry Research, 56(14), 4060–4073 (2017).[Link]
“Nucleation, growth and alignment of poly(3-hexylthiophene) nanofibers for high-performance OFETs,” N. E. Persson, P. H. Chu, M. McBride, M. A. Grover, E. Reichmanis, Accounts of Chemical Research, 50(4), 932-942 (2017). [Link]
“Using mass-count plots for control of paracetamol crystallization,” D. Griffin, Y. Kawajiri, R. W. Rousseau, M. A. Grover, Chemical Engineering Science, 164, 144–160 (2017).[Link]
"Batch sequential minimum energy design with design region adaption,” J. T. Vastola, H. Kim, S. Kim, J. C. Lu, M. A. Grover, Journal of Quality Technology,49(1), 11-26 (2017).[Link]
"Design of multi-phase dynamic chemical networks,” C. Chen, J. Tan, M. C. Hsieh, T. Pan, J. T. Goodwin, A. K. Mehta, M. A. Grover, D. G. Lynn, Nature Chemistry, 9(8), 799-804 (2017). [Link]
"Catalytic diversity of self-propagating peptide assemblies, T. O. Omosun, M. C. Hsieh, W. S. Childers, D. Das, A. K. Mehta, N. R. Anthony, T. Pan, M. A. Grover, K. M. Berland, D. G. Lynn, Nature Chemistry, 9(8), 805-809 (2017). [Link]
“Incorporation of engineering knowledge into the modeling process: A local approach,” H. Kim, J. T. Vastola, S. Kim, J.-C. Lu, M. A. Grover, International Journal of Production Research, 55(20), 5865-5880 (2017), DOI: 10.1080/00207543.2016.1278082. [Link]
“The construction and application of Markov state models for colloidal self-assembly process control,” X. Tang, M. A. Bevan, M. A. Grover, Molecular Systems Design and Engineering, 2, 78-88 (2017), DOI: 10.1039/c6me00092d. [Link]
“An integrated holistic model of a complex process,” H. Kim, S. Kim, J. Deng, J.-C. Lu, K. Wang, C. Zhang, M. A. Grover, B. Wang, The International Journal of Advanced Manufacturing Technology, 89(1), 1137-1147 (2017), DOI:10.1007/s00170-016-9088-0. [Link]
“Automated analysis of orientational order in images of fibrillar materials,” N. E. Persson, M. A. McBride, M. A. Grover, E. Reichmanis, Chemistry of Materials, 29(1), 3-14 (2017), DOI: 10.1021/acs.chemmater.6b01825. [Link]
“A viscous solvent enables information transfer from gene-length nucleic acids in a model prebiotic replication cycle,” C. Y. He, I. Gallego, B. Laughlin, M. A. Grover and N.V. Hud, Nature Chemistry , 9(4), 318-324 (2017), DOI:10.1038/nchem.2628. [Link]
2016
“Silicon Valley meets the ivory tower: Search data repositories for experimental nanomaterials research,” N. Persson, M. McBride, M. Grover, E. Reichmanis, Current Opinion in Solid-State and Materials Science, 20(6), 338-343 (2016), DOI:10.1016/j.cossms.2016.06.002. [Link]
“Kinetics of prebiotic depsipeptide formation from the ester-amide exchange reaction,” S. Yu, R. Krishnamurthy, F. M. Fernandez, N. V. Hud, F. J. Schork and M. A. Grover, Phys. Chem. Chem. Phys., 18, 28441-28450 (2016), DOI: 10.1039/c6cp05527c. [Link]
“Linking models and experiments,” D. Bonvin, C. Georgakis, C. C. Pantelides, M. Barolo, M. A. Grover, D. Rodrigues, R. Scheider, D. Dochain, Industrial & Engineering Chemistry Research, 55 (25), 6891?6903 (2016). [Link]
“Optimal feedback controlled assembly of perfect crystals,” X. Tang, B. Rupp, Y. Yang, T. D. Edwards, M. A. Grover, M. A. Bevan, ACS Nano, 10(7), 6791-6798 (2016). [Link]
“Ordering of poly(3-hexylthiophene) in solutions and films: Effects of fiber length and grain boundaries on anisotropy and mobility,” N. Kleinhenz, N. Persson, Z. Xue, P. H. Chu, G. Wang, Z. Yuan, M. A. McBride, D. Choi, M. A. Grover, E. Reichmanis; Chemistry of Materials, 28(11), 3905-3913 (2016). [Link]
“Data-driven modeling and dynamic programming applied to batch cooling crystallization,” D. J. Griffin, M. A. Grover, Y. Kawajiri, R. W. Rousseau; Industrial & Engineering Chemistry Research, 55(5), 1361-1372 (2016). [Link]
2015
"Mass–count plots for crystal size control,” D. J. Griffin, M. A. Grover, Y. Kawajiri, R. W. Rousseau; Chemical Engineering Science, 137, 338-351 (2015). [Link]
Microfluidic Crystal Engineering of π-Conjugated Polymers,” G. Wang, N. Persson, P.-H. Chu, N. Kleinhenz, B. Fu, M. Chang, N. Deb, Y. Mao, H. Wang, M. Grover, E. Reichmanis; ACS Nano (2015). [Link to full text]
"Ester-Mediated Amide Bond Formation Driven by Wet–Dry Cycles: A Possible Path to Polypeptides on the Prebiotic Earth,” J. G. Forsythe,* S.-S. Yu,* I. Mamajanov, M. A. Grover, R. Krishnamurthy, F. M. Fernμndez, and N. V. Hud; Angewandte Chemie International Edition (2015). [Link]
"A Chemical Engineering Perspective on the Origins of Life," M. A. Grover, C. Y. He, M.-C. Hsieh, S.-S. Yu; Processes, 3 (2), 309-338 (2015). [Link to full text]
"Folding and Imaging of DNA Nanostructures in Anhydrous and Hydrated Deep-Eutectic Solvents," I. Gallégo, M. A. Grover, N. V. Hud; Angewandte Chemie International Edition (2015). [Link]
"Adaptive combined space-filling and D-optimal designs," S. Kim; H. Kim; R. W. Lu; J.-C. Lu; M. J. Casciato; M. A. Grover, International Journal of Production Research (2015). [Link]
"Layers of Experiments with Adaptive Combined Design," S. Kim; H. Kim; J.-C. Lu; M. J. Casciato; M. A. Grover; D. W. Hess; R. W. Lu; X. Wang, Naval Research Logistics, 62 (2), 127-142 (2015). [Link]
"Control of Molecular Self-Assembly," M. A. Grover, Journal of Process Control, 27, 36-37 (2015). [Link]
"Controlling assembly of colloidal particles into structured objects: Basic strategy and a case study," M. A. Bevin, D. M. Ford, M. A. Grover, B. Shapiro, D. Maroudas, Y. Yang, R. Thyagarajan, X. Tang, R. M. Sehgal; Journal of Process Control, 27, 64-75 (2015). [Link]
"Feedback Control of Multicomponent Salt Crystallization," D. J. Griffin, Y. Kawajiri, M. A. Grover, R. W. Rousseau; Crystal Growth & Design, 15 (1), 305-317 (2015). [Link]
2010-2014
"Optimal Design of a Colloidal Self-Assembly Process," Y. Xue; D. J. Beltran-Villegas; X. Tang; M. A. Grover, IEEE Transactions on Control Systems Technology, 22(5) (2014). [Link]
"Shape selection and multi-stability in helical ribbons," Q. Guo; A. K. Mehta; M. A. Grover; W. Chen; D. G. Lynn; Z. Chen, Applied Physics Letters, 104(21) (2014). [Link]
"Robust multicomponent IR-to-concentration model regression," D. Griffin; M. A. Grover; Y. Kawajiri; R. W. Rousseau, Chemical Engineering Science, 116 (6), 77-90 (2014). [Link]
"Application of an Empirical FBRM Model to Estimate Crystal Size Distributions in Batch Crystallization," H. Li; Y. Kawajiri; M. A. Grover; R. W. Rousseau, Crystal Growth & Design, 14 (2), 607-616 (2014). [Link]
"Ester Formation and Hydrolysis during Wet–Dry Cycles: Generation of Far-from-Equilibrium Polymers in a Model Prebiotic Reaction," I. Mamajanov; P. J. MacDonald; J. Ying; D. M. Duncanson; G. R. Dowdy; C. A. Walker; A. E. Engelhart; F. M. Fernandez; M. A. Grover; N. V. Hud; F. J. Schork, Macromolecules, 47(4), 1334 - 1343(2014). [Link]
"Model identification of a template-directed peptide network for optimization in a continuous reactor," A. F. Hernandez; M. J. Wagner; M. A. Grover, Chem. Comm., 50 (29), 3849 - 3851 (2014). [Link]
"RiboVision suite for visualization and analysis of ribosomes,” C. A. Bernier, A. S. Petrov, C. C. Waterbury, J. Jett, F. Li, L. Freil, X. Xiong, L. Wang, B. L. R. Migliozzo, E. Hershkovits, Y. Xue, C. Hsiao, J. C. Bowman, S. C. Harvey, M. A. Grover, Z. J. Wartell, L. D. Williams; Faraday Discussions, 169, 195-207 (2014). [Link]
"Secondary structure and domain architecture of the 23S and 5S rRNAs," A. S. Petrov; C. R. Bernier; E. Hershkovits; et al., Nucleic Acids Research, 41(15), 7522-7535 (2013). [Link]
"A framework for initial experimental design in the presence of competing prior knowledge," J. T. Vastola, J. Lu, M. J. Casciato, et al., Journal of Quality Technology, 45(4), 301-329 (2013). [Link]
"A necessary condition for coexistence of autocatalytic replicators in a prebiotic environment," A. F. Hernandez and M. A. Grover, Life, 3(3), 403-420 (2013). [Link]
"An initial experimental design methodology incorporating expert conjecture, prior data, and engineering models for deposition of iridium nanoparticles in supercritical carbon dioxide," M. J. Casciato, J. T. Vastola, J.-C. Lu, D. W. Hess, and M. A. Grover, Industrial & Engineering Chemistry Research, 52(28), 9645-9653 (2013). [Link]
"Error estimation properties of Gaussian process models in stochastic simulations," A. F. Hernandez and M. A. Grover, European Journal of Operational Research, 228, 102-110 (2013). [Link]
"Development of an empirical method relating crystal size distribution and FBRM measurements," H. Li, M. A. Grover, Y. Kawajiri, and R. W. Rousseau, Chemical Engineering Science, 89, 142-151 (2013). [Link]
"State reduction in molecular simulations,” Y. Xue, P. J. Ludovice, M. A., C. J. Dsilva, I. G. Kevrekidis, Computers and Chemical Engineering, 151, 102-110 (2013). [Link]
"Local feature analysis for automated coarse-graining of bulk polymer molecular dynamics simulations," Y. Xue, P. J. Ludovice, M. A. Grover, Physical Review E, 86(6) 061802 (2012). [Link]
"Synthesis optically active ZnS-carbon nanotube nanocomposites in supercritical carbon dioxide via a single source diethyldithiocarbamate precursor,” M. J. Casciato, G. Levitin, D. W. Hess, M. A. Grover, Industrial & Engineering Chemistry Research, 51(36), 11710-11716 (2012). [Link]
"Synthesis of Cu2ZnSnS4 (CZTS) micro- and nanoparticles via a continuous flow supercritical carbon dioxide process,” M. J. Casciato, G. Levitin, D. W. Hess, M. A. Grover, ChemSusChem, 5(7), 1186-1189 (2012). [Link]
"Universal sequence replication, reversible polymerization and early functional biopolymers: A model for the initiation of prebiotic sequence evolution,” S. I. Walker, M. A. Grover, and N. V. Hud, PLoSONE, 7(4) e34166 (2012).[Link to full text]
"Controlling the properties of silver nanoparticles deposited on surfaces using supercritical carbon dioxide for surface-enhanced Raman spectroscopy,” M. J. Casciato, G. Levitin, D. W. Hess, and M. A. Grover, Journal of Nanoparticle Research, 14(5) 836 (2012). [Link]
"Optimization of a carbon dioxide-assisted nanoparticle deposition process using sequential experimental design with adaptive design space,” M. J. Casciato, S. Kim, J. C. Lu, D. W. Hess, and M. A. Grover, Industrial & Engineering Chemistry Research, 51(11) 4363-4370 (2012). [Link]
"Modeling effects of oxygen inhibition in mask based stereolithography,” A. S. Jariwala, F. Ding, A. Boddapati, V. Breedveld, M. A. Grover, C. L. Henderson, D. W. Rosen, Rapid Prototyping Journal, 17(3) 168-175 (2011). [Link]
"Multiscale modeling of branch length in butyl acrylate solution polymerization: molecular versus continuum kinetics,” J. A. Rawlston, F. J. Schork, M. A. Grover, Macromolecular Theory and Simulations, 20(8), 645-659 (2011). [Link]
"Comparison of sampling strategies for Gaussian process models, with application to nanoparticle dynamics," A. F. Hernandez and M. A. Grover, Industrial & Engineering Chemistry Research, 50(3), 1379-1388 (2011). [Link]
"Gel time prediction of multifunctional acrylates using a kinetics model," A. Boddapati, S. B. Rahane, R. P. Slopek, V. Breeveld, C. L. Henderson, M. A. Grover, Polymer, 52, 866-873 (2011). [Link]
"Step growth control in template-directed polymerization,” X. Li, A. F. Hernandez, M. A. Grover, N. V. Hud, and D. G. Lynn, Heterocycles , 82(2) 1477-1488 (2011). [Link]
"Stochastic dynamic predictions using Gaussian process models for nanoparticle synthesis," A. F. Hernandez and M. A. Grover, Computers & Chemical Engineering, 34(12) (2010) 1953-1961. [Link]
"Multiscale modeling of branch length in butyl acrylate solution polymerization,” J. A. Rawlston, F. J. Schork, and M. A. Grover, Macromolecular Theory and Simulation, 19(6), 309-322 (2010). [Link]
"Optimization of a chemical vapor deposition process using sequential experimental design," P. J. Wissmann and M. A. Grover, Industrial & Engineering Chemistry Research, 49 (2010) 5694-5701. [Link]
2005-2009
"Principal component analysis for estimating population density from chord-length density,” M. A. Grover, S. C. Barthe, and R. W. Rousseau, AIChE Journal, 55(9) (2009) 2260-2270. [Link]
"A modified moving horizon estimator for in situ sensing of a chemical vapor deposition process,” R. Xiong and M. A. Grover, IEEE Transactions on Control Systems Technology, 17(5) (2009) 1228-1235. [Link]
"A new approach for batch process optimization using experimental design," P. J. Wissmann and M. A. Grover, AIChE Journal, 55(2) (2009) 342-353. [Link]
"Observation of polymorphic change through analysis of FBRM data: transformation of paracetamol from Form I to Form II," S. C. Barthe, M. A. Grover, and R. W. Rousseau, Crystal Growth & Design, 8(9) (2008) 3316-3322. [Link]
"A kinetic Monte Carlo study on the nucleation mechanisms of oil-soluble initiators in the miniemulsion polymerization of styrene," J. Rawlston, J. Guo, F. J. Schork, and M. A. Grover, Journal of Polymer Science Part A Polymer Chemistry, 46(18) (2008) 6114-6128. [Link]
"In situ estimation of thin film growth rate, complex refractive index and roughness during chemical vapor deposition using a modified moving horizon estimator," R. Xiong and M. Grover, Journal of Applied Physics, 103(12) (2008) 124901. [Link]
"Influence of polymerization procedure on polymer topology and other structural properties in highly branched polymers obtains by A2+B3 approach," C. Oguz, M. A. Gallivan, S. Cakir, E. Yilgor, and I. Yilgor, Polymer, 49 (2008) 1414-1424. [Link]
"Optimization of a thin film process using a dynamic model extracted from molecular simulations," C. Oguz and M. A. Gallivan, Automatica, 44(8) (2008) 1958-1969. [Link]
"Interpretation of molecular structure and kinetics in melt condensation of A2 oligomers, B3 monomers, and monofunctional reagents,” C. Oguz, S. Unal, T. E. Long, and M. A. Gallivan, Macromolecules, 40 (2007) 6529-6534. [Link]
"An extended Kalman filter for in-situ sensing of yttria-stabilized zirconia in chemical vapor deposition,” R. Xiong, P. J. Wissmann, and M. A. Gallivan, Computers and Chemical Engineering, 30 (2006) 1657-1669. [Link]
"A data-driven approach for reduction of molecular simulations,” C. Oguz and M. A. Gallivan, International Journal of Robust and Nonlinear Control, 15 (2005), 727-743 [Link]
"Understanding the structure development in hyperbranched polymers prepared by oligomeric A2+B3 approach: comparison of experimental results and simulations," S. Unal, C. Oguz, E. Yilgor, M. A. Gallivan, T. E. Long and I. Yilgor, Polymer, 46 (2005), 4533-4543. [Link]
"An estimation study for control of a lattice model of thin film deposition," M. A. Gallivan, Computers & Chemical Engineering, 29 (2005), 761-769. [Link]
2004 and earlier
“Effective transition rates for epitaxial growth using fast modulation," M. A. Gallivan, D. G. Goodwin, and R. M. Murray, Physical Review B, 70 (2004) 045409. [Link]
“Reduction and identification methods for Markovian control systems, with application to thin film deposition," M. A. Gallivan and R. M. Murray, International Journal of Robust and Nonlinear Control (special issue: Control of Complex Process Systems),14 (2004) 113-132. [Link]
“Design of a film surface roughness-minimizing molecular beam epitaxy process by reduced-order modeling of epitaxial growth," M. A. Gallivan and H. A. Atwater, Journal of Applied Physics, 95 (2004) 483-489. [Link]
“An evaluation of the bounce-back boundary condition for lattice Boltzmann simulations," M. A. Gallivan, D. R. Noble, J. G. Georgiadis, and R. O. Buckius, International Journal of Numerical Methods in Fluids,25 (1997) 249-263. [Link]
Peer-Reviewed Conference Proceedings
"Data Fusion of ATR-FTIR and Raman Spectroscopies for Component Quantification: Applications at Hanford,"Crouse, S. H., Kocevska, S., Prasad, R., Grover, M. A., and Rousseau, R. W., 48th Annual Waste Management Conference (WM2022), Phoenix, Az, 2022. [PDF]
"CACHE/ASEE Survey on Computing in Chemical Engineering," Hesketh, R. P., Grover, M. A., and Silverstein, D. L., 2020 ASEE Virtual Annual Conference Experience, Virtual On line, June 2020. [Link]
"Multivariate Linear Models for In Situ Monitoring of Low-Activity Nuclear Waste Using Infrared and Raman Spectroscopy," Kocevska, S., Maggioni, G. M., Grover, M. A., and Rousseau, R. W., 46th Annual Waste Management Conference (WM2020), Phoenix, Az, 2020. [PDF]
"Process-Structure-Property relationships for design of polymer organic electronics manufacturing," McBride, M., Morales, C., Reichmanis, E., and Grover, M. A., Proceedings of the 13th International Symposium on Process Systems Engineering, San Diego, CA, July 2018.
"Unification of an empirical and a physically-based approach to crystallization monitoring," Kim, Y, Dean, K., Kawajiri, Y., Rousseau, R., and Grover, M. A., Proceedings of the 2018 American Control Conference (ACC), Milwaukee, WI, pp. 5106-5112, June 2018.
"Externally-directing self-assembly with dynamic programming, Griffin, D. J., Tang, X., and Grover, M. A., Proceedings of the 2016 American Control Conference (ACC), Boston, MA, pp. 3086-3091, July 2016.
“Markov decision process based time-varying optimal control for colloidal self-assembly”, Tang, X., Bevan, M. A., Grover, M. A., IFAC DYCOPS-CAB, Trondheim, Norway, pp. 430-435, June 2016.
"Combining ATR-FTIR and FBRM for Feedback on Crystal Size," Griffin, D. J., Grover, M. A., Kawajiri, Y. and Rousseau, R. W., American Control Conference (ACC), Chicago, IL, pp. 4308-4313, Jul. 1-3, 2015.
"Controlled Crystallization of Salts from Nuclear Waste Solutions," Griffin, D. J., Grover, M. A., Kawajiri, Y. and Rousseau, R. W., Proceedings of the Annual Waste Management (WM) Conference, Phoenix, AZ, Mar. 15-19, 2015
"Supersaturation Control during Fractional Crystallization," Griffin, D. J., Grover, M. A., Kawajiri, Y. and Rousseau, R. W., Proceedings of the International Symposium on Industrial Crystallization (ISIC), Toulouse, France, Sept. 16-19, 2014
"A Methodology for Monitoring Concentrations of Complex Waste Solutions," Griffin, D. J., Grover, M. A., Kawajiri, Y. and Rousseau, R. W., Proceedings of the Annual Waste Management (WM) Conference, Phoenix, AZ, Mar. 2-6, 2014
“MDP Based Optimal Control for a Colloidal Self-Assembly System”, Yuzhen Xue, Daniel Beltran-Villegas, Michael A. Bevan, Martha A. Grover, American Control Conference, June 2013, Washington DC, pp. 3334-3339.
“Colloidal Self-Assembly with Model Predictive Control," Xun Tang, Yuzhen Xue, and Martha A. Grover, American Control Conference, June 2013, Washington DC, pp. 4159-4164.
“Optimization of carbon dioxide-assisted nanoparticle deposition process with uncertain design space”, M. J. Casciato, S. Kim, J. C. Lu, D. W. Hess, M. A. Grover, Proceedings of Process Systems Engineering, Singapore, July 2012.
“State reduction in molecular simulations”, Y. Xue, P. J. Ludovice, M. A. Grover, L. Nedialkova, C. Dsilva, Y. Kevrekidis, Proceedings of Chemical Process Control VIII, Savannah, GA, January 2012.
“Optimal design for active self-assembly system”, Y. Xue and M. A. Grover, Proceedings of the American Control Conference, pp. 3269-3274, San Francisco, CA, June 2011.
“Dynamic coarse graining in complex system simulation", Y. Xue, P. J. Ludovice and M. A. Grover, Proceedings of the American Control Conference, pp. 5031-5036, San Francisco, CA, June 2011.
“Local feature analysis based clustering algorithm with application to polymer model reduction,” Y. Xue, P. J. Ludovice, and M. A. Grover, Proceedings of the IEEE Conference on Decision and Control, pp. 1687–1692, Atlanta, GA, December 2010.
“Stochastic dynamic predictions using kriging for nanoparticle synthesis,”A. F. Hernandez and M. A. Grover, Proceedings of the 10th International Symposium of Process Systems Engineering, Bahia, Brazil, August 2009.
“Real-time monitoring of thin film microstructure in chemical vapor deposition using a modified moving horizon estimation," R. Xiong and M. Grover Gallivan, Proceedings of the International Federation on Automatic Control (2008). Abstract
“An exploratory study of discrete time state-space models using kriging," A. Hernandez Moreno and M. Grover Gallivan, Proceedings of the 2008 American Control Conference (2008) 3993-3998. Abstract
“Identification and Evaluation of a Dynamic Model for a Thin Film Deposition Process,” C. Oguz and M. A. Gallivan, Proceedings of the 2007 American Control Conference, (2007) 4124-4129. Abstract
“Moving horizon estimation for in situ monitoring of chemical vapor deposition process,” R. Xiong and M. A. Gallivan, Proceedings of the 2007 American Control Conference, (2007) 3648-3653. Abstract
“Identification of a dynamic model for a thin film deposition process using a self-organizing map,” C. Oguz and M. A. Gallivan, Proceedings of the 2006 IEEE International Joint Conference on Neural Networks (2006). Abstract
“An extended Kalman filter for in-situ sensing of yttria-stabilized zirconia in chemical vapor deposition,” R. Xiong, P. J. Wissmann, and M. A. Gallivan, Proceedings of Chemical Process Control 7 (2006). AbstractPDF
“Modeling and characterization of dielectrophoretic assembly process for nanobelts,” P. J. Hesketh, M. A. Gallivan, S. Kumar, C. J. Erdy, and Z. L. Wang, Proceedings of the 2005 ASME International Mechanical Engineering Congress and Exposition (2005). AbstractPDF
“Complexity reduction of a thin film deposition model using a trajectory based nonlinear model reduction technique,” P. Wolfrum, A. Vargas, M. A. Gallivan, and F. Allgower, Proceedings of the 2005 American Control Conference, (2005) 2566-2571. AbstractPDF
“The application of dielectrophoresis to nanowire sorting and assembly for sensors,” P. J. Hesketh, M. A. Gallivan, S. Kumar, C. J. Erdy, and Z. L. Wang, Proceedings of the 2005 Mediterranean Conference on Control and Automation (2005) 153-158. AbstractPDF
“Dynamics of materials processing at the molecular scale,” C. Oguz and M. A. Gallivan, Proceedings of the 2004 International Symposium on Nonlinear Theory and its Applications (2004) 135-138. AbstractPDF
"Low-order dynamics in a lattice model of thin film deposition, using nonlinear principal component analysis," M. A. Gallivan, in Proceedings of Dynamics and Control of Process Systems (2004). AbstractPDF
“Optimization, estimation, and control for kinetic Monte Carlo simulations of thin film deposition," M. A. Gallivan, in Proceedings of the Conference on Decision and Control (2003) 3437-3442. AbstractPDF
“Model reduction and system identification for master equation control systems," M. A. Gallivan and R. M. Murray, in Proceedings of the American Control Conference (2003) 3561-3566. AbstractPDF
“MBE and modeling studies of pulsed growth on Ge(001)," M. A. Gallivan and H. A. Atwater, in Morphological and Compositional Evolution of Thin Films, vol. 749, Materials Research Society (2002). AbstractPDF
“Modeling and control of thin film morphology using unsteady processing parameters: problem formulation and initial results," M. A. Gallivan, D. G. Goodwin, and R. M. Murray, in Proceedings of the 40th IEEE Conference on Decision and Control (2001) 1570-1576. AbstractPDF
“The dynamics of thin film growth: a modeling study," M. A. Gallivan, R. M. Murray, and D. G. Goodwin, in CVD XV: Proceedings of the Fifteenth Symposium on Chemical Vapor Deposition, (M. D. Allendorf and M. L. Hitchman, eds.), vol. 616, Electrochemical Society (2000) 168-175. AbstractPDF
“A stagnation-flow MOCVD reactor for intelligent deposition of YBCO thin films," A. B. Tripathi, D. A. Boyd, M. A. Gallivan, H. A. Atwater, R. M. Murray, and D. G. Goodwin, in CVD XV: Proceedings of the Fifteenth Symposium on Chemical Vapor Deposition, (M. D. Allendorf and M. L. Hitchman, eds.), vol. 616, Electrochemical Society (2000) 240-247.
“Kinetic Monte Carlo simulations of dynamic phenomena in thin film growth," M. A. Gallivan, R. M. Murray, and D. G. Goodwin, in New Methods, Mechanisms, and Models of Vapor Deposition (H. N. G. Wadley, G. H. Gilmer, and W. G. Barker, eds.), vol. 2000-13, Materials Research Society (2000) 61-66. AbstractPDF
“Real-time in-situ curvature measurement during growth of epitaxial YBCO films on MgO, D. A. Boyd, M. A. Gallivan, A. B. Tripathi, A. J. Rosakis, D. G. Goodwin, and H. A. Atwater, in New Methods, Mechanisms, and Models of Vapor Deposition (H. N. G. Wadley, G. H. Gilmer, and W. G. Barker, eds.), vol. 2000-13, Materials Research Society (2000) 109-114.
“A design study for thermal control of a CVD reactor for YBCO," M. A. Gallivan, D. G. Goodwin, and R. M. Murray, in Proceedings of the 1998 IEEE International Conference on Control Applications (1998) 1194-1199. AbstractPDF
Martha Gallivan's Ph.D. Thesis
Modeling and Control of Epitaxial Thin Film GrowthAbstractPDF