2018 (Recent)

 Wijethunga, Chen, X., Myerson, A. S., Trout, B. L., “The use of functional crystalline substrates for heterogeneous nucleation and polymorphic selection of indomethacin,” CrystEngComm, submitted.

Cloutier, T., Sudrik, C., Sathish, H., and Trout, B. L., “Kirkwood-Buff Derived Alcohol Parameters for Aqueous Carbohydrates and their Application to Preferential Interaction Coefficient Calculations of Proteins,” J. Phys. Chem. B, in press.

Wijethunga, T., Stojakovic, J., Bellucci, M., Chen, X., Myerson, A. S., Trout, B. L., “A general method for the identification of crystal faces using Raman spectroscopy combined with machine learning and application to the epitaxial growth of acetaminophen,” Langmuir, in press. DOI 10.1021/acs.langmuir.8b01791.

Capozzi1, L. C., Trout, B. L. Pisano, R., “From batch to continuous: freeze-drying of suspended vials for pharmaceuticals in unit-doses,” I&EC, submitted.

Mehrabian, H., Bellucci, M., Walsh, M., and Trout, B.L., “Effect of Salt on Anti- Agglomerant Surface Adsorption in Natural Gas Hydrates,” J. Phys. Chem. C, in press. DOI: 10.1021/acs.jpcc.8b03154.

Bellucci, M., Walsh, M., and Trout, B.L., “Molecular Dynamics Analysis of Anti- Agglomerant Surface Adsorption in Natural Gas Hydrates,” J. Phys. Chem. C, 122, 2673 (2018). DOI: 10.1021/acs.jpcc.7b09573

Gobbo, G., Bellucci, M., Tribello, G., Ciccotti, G., and Trout, B. L., “Nucleation of molecular crystals driven by relative information entropy,” J. Chem. Theory Comput., 14, 959 (2018). DOI: 10.1021/acs.jctc.7b01027

Puri, V., Brancazio, D., Harinith, E., Martinez, A., Desai, P. M., Jensen, K. D., Chun, J., Braatz., R. D., Myerson, A. S., Trout, B. L., ” Demonstration of Pharmaceutical Tablet Coating Process by Injection Molding Technology,” Int. J. Pharm., 535, 106 (2018).

Chadwick, K., Chen, J., Santiso, E. and Trout, B.L. “Molecular Modeling Applications in Crystallization,” Handbook of Industrial Crystallization. Cambridge University Press, ed. Myerson, A. S and Lee, A., in press (2018).

Desai, P. M., Puria, V., Brancazio, Halkudea, B. S., Jeremy E. Hartmana, Wahanea, A. V., Martinez, A. R., Jensen, K.D., Harinatha, E., Braatz, R. D., Chun, J.-H., Trout, B. L., “Tablet coating by injection molding technology – optimization of coating formulation attributes and coating process parameters,” Eur. J. Pharm. Biopharm., 122, 25 (2018).

2017 - 2010


Nasr, M. N., Krumme, M., Matsuda, Y., Trout, B. L., Badman, C., Mascia, S., Cooney,L., Jensen, K. D., Florence, A., Johnston, C., Konstantinov, K., Lee, S. L., “Regulatory Perspectives on Continuous Pharmaceutical Manufacturing: Moving from Theory to Practice,” J. Pharm. Sci., 106, 3199 (2017).

Puri, V., Desai, P. M., Jensen, K. D., Chun, J., Myerson, A. S., Trout, B. L., “Development of Maltodextrin Based Immediate Release Tablets using an Integrated Twin-Screw Hot Melt Extrusion and Injection Molding Continuous Manufacturing Process,” J Pharm Sci., 106, 3328 (2017).

Desai, P. M., Hogan, R. C., Brancazio, D., Puri, V., Jensen, K. D., Chun, J., Myerson, A. S., Trout, B. L., ” Integrated hot-melt extrusion – injection molding continuous tablet manufacturing platform: Effects of critical process parameters and formulation attributes on product robustness and dimensional stability,” Int. J. Pharm., 531, 332 (2017).

Widanalage Dona, T. K., Baftizadeh, F., Stojakovic, J., Myerson, A. S., Trout, B. L., “Experimental and mechanistic study of the heterogeneous nucleation and epitaxy of acetaminophen with biocompatible crystalline substrates,” Cryst. Growth Des.,17, 3783 (2017).

Stojakovic, J., Baftizadeh, F., Bellucci, M., Myerson, A. S., Trout, B. L. “Angle-Directed Nucleation of Paracetamol on Biocompatible Nano-Imprinted Polymers,” Crystal Growth & Design, 17, 2955, DOI: (2017).

Yazdanpanah, N., Testa, C., Perala, S. R. K., Jensen, K., Braatz, R., Myerson, A. S., Trout, B. L., “Continuous Heterogeneous Crystallization on Excipient Surfaces,” Crystal Growth & Design, 17, 3321, DOI: (2017).

Lakerveld, R., Heider, P.L., Jensen, K.D., Braatz, R.D., Jensen, K.F., Myerson, A.S., Trout, B.L., “End-to-End Continuous Manufacturing: Integration of Unit Operations,” in Continuous Manufacturing of Pharmaceuticals, edited by P. Kleinebudde, J. Khinnast, and J. Rantanen, Wiley Inc., New York, Chapter 13, pages 447-483 (2017).

Padhye, N., Parks, D., Trout, B.L., and Slocum A., “A New Phenomenon: Sub-Tg, Solid- State, Plasticity-Induced Bonding in Polymers,” Sci. Rep. 7, Article number: 46405, doi:10.1038/srep46405 (2017).

Li, J., Tsai-ta, C. L., Trout, B. L., Myerson, A. “Continuous Crystallization of Cyclosporine: The Effect of Operating Conditions on Yield and Purity,” Crystal Growth & Design, 17, 1000, DOI: 10.1021/acs.cgd.6gd.6b01212 (2017).

Sudrik, C., Cloutier, T., Pham, P., Samra, H, and Trout, B. L., “Preferential interactions of trehalose, L-arginine and sodium chloride with therapeutically relevant IgG1 monoclonal antibodies,” mAbs, 9, 1155 (2017).

Reslan, M., Demir, Y. K., Trout, B. L., Chan, H. K., and Kayser, V., “Lack of Synergistic Effect of Arginine-Glutamic Acid on the Physical Stability of Spray-Dried Bovine Serum Albumin,” Pharmaceutical Development and Technology, 22, 785, DOI: 10.1080/10837450.2016.1185116 (2017).

Kayser, V., Francon, A., Pinton, H., Saluzzo, J. F., Trout, B. L., “Rational Design of Rabies Vaccine Formulation for Enhanced Stability,” Turkish Journal of Medical Sciences 47, 987. doi:10.3906/sag-1610-82 (2017).


Badruddoza, A. Z. M., Godfrin, D., Myerson, A., Trout, B. L., Doyle, P. “Core-shell Composite Hydrogels for Controlled Nanocrystal Formation and Release of Hydrophobic Active Pharmaceutical Ingredients,” Advanced Healthcare Materials, 5, 15, 1960, DOI: 10.1002/adhm.201600266 (2016).

Padhye, N., Parks, D., Slocum, A., Trout, B. L. “Enhancing the Performance of the T- Peel Test for Thin and Flexible Adhered Laminates,” Review of Scientific Instruments, 87, 085111; DOI: 10.1063/1.4960172 (2016).

Lee, K.K.H., Sahin, Y.Z., Neeleman, R., Trout, B.L. and Kayser, V., “Quantitative Determination of the Surfactant-Induced Split Ratio for Influenza Virus by Fluorescence Spectroscopy,” Human Vaccines & Immunotherapies, 12, 1757, DOI: 10.1080/21645515.2016.1141846 (2016).

Lauer, T., Wood, G., Farkas, D., Sathish, H., Samra, H., Trout, B. L. “Molecular Investigation into the Mechanism of Non-Enzymatic Hydrolysis of Proteins and Predictive Algorithm for Susceptibility,” Biochemistry, 55, 23, 3315-3328, DOI: 10.1021/acs.biochem.5b01376 (2016).

Zhou, L., Ferguson, S., Youn, Y., Trout, B.L., Myerson, A., Braatz, R. “Mathematical Modeling and Design of Falling Film Solution Crystallization,” Crystal Growth & Design, 55, 5019-5029, DOI: 10.21/acs.iecr.6b0057 (2016).

Wood, G., Alavattam, S., Moore, J., Wang, Y. J., Trout, B. L. “Mechanistic Insights Into Radical-Mediated Oxidation of Tryptophan from ab initio Quantum Chemistry Calculations and QM/MM Molecular Dynamics Simulations,” J. Phys. Chem. A, 120, 18, 2926-2939, DIO: 10.1021/acs.jpca.6b02429 (2016).

Yu, L., Akseli, I., Allen, B, et al. “Advancing Pharmaceutical Quality: a Summary of the Second FDA/PQRI Conference,” AAPS Journal, 18, 528 (2016).

Yazdanpanah, N., Myerson, A., Trout, B. L. “Mathematical Modeling of Layer Crystallization on a Cold Column with Recirculation,” Industrial & Engineering Chemistry Research, 55, 1, 5019-5029, DOI: 10.102/acs.iecr.6b00057 (2016)

Li, J., Trout, B. L., Myerson, A. “Multistage Continuous Mixed-Suspension, Mixed- Product Removal (MSMPR) Crystallization with Solids Recycle,” Organic Process Research & Development, 20, 2, 510–516, DOI: 10.1021/acs.oprd.5b00306 (2016).

Agrawal, N.J., Helk, B., Kumar, S., Mody, N., Sathish, H., Samra, H., Buck, P., Li, L., Trout, B.L. “Computational Tool for the Early Screening of IgG1 Monoclonal Antibodies for their Viscosities,” mAbs, 8, 1, 43-48, DOI: 10.1080/19420862.2015.1099773 (2016).

Courtois, F., Agrawal, N., Lauer, T. M., Trout, B. L. “Rational Design of Therapeutic mAbs Against Aggregation through Protein Engineering and Incorporation of Glycosylation Motifs Applied to Bevacizumab,” mAbs, 8, 1, 99-112, DOI: 10.1080/1942086.2015.1112477 (2016).

Yazdanpanah N., Ferguson, S. T., Myerson, A., Trout, B. L., “A Novel Technique for Filtration Avoidance in Continuous Crystallization,” Crystal Growth & Design, 16, 1, 285–296, DOI: 10.1021/acs.cgd.5b01231 (2016).

Chopade, P., Sarma, B., Santiso, E., Simpson, J., Fry, J., Yurttas, N., Biermann, K., Chen, J., Trout, B.L., Myerson, A. S. “On the Connection between Nonmonotonic Taste Behavior and Molecular Conformation in Solution: The Case of Rebaudioside-A,” J. Chem. Phys.., 143, 24, DOI: 10.1063/1.4937946 (2016). Editors’ Choice Article


Trout, B.L., Foreward to Developability of Biotherapeutics: Computational Approaches, Edited by Sandeep Kumar and Satish Kumar Singh, CRC Press (2015).

Santiso, E., Trout, B. L. “A General Method for Molecular Modeling of Nucleation from the Melt,” J Chem. Phys., 143, 174109, DOI: 10.1063/1.4934356 (2015).

O’Mahony, M., Leung, A., Ferguson, S., Trout, B.L.; Myerson, A.S. “A Process for the Formation of Nanocrystals of Active Pharmaceutical Ingredients with Poor Aqueous Solubility in a Nanoporous Substrate,” Org. Process Res. Dev., 19, 9, 1109-1118, DOI: 10.1021/op500262q (2015).

Courtois, F., Schneider, C., Agrawal, N.J., Trout, B.L. “Rational Design of Biobetters with Enhanced Stability”, J. Pharm. Sci., 104, 8, 2433-2440, DOI: 10.002/jps.24520 (2015).

Tsai-Ta, C.L., Cornevin, J., Ferguson, S., Li, N., Trout, B.L., Myerson, A. “Control of Polymorphism in Continuous Crystallization via MSMPR Cascade Design,” Crystal Growth and Design, 15, 7, 3374–3382, DOI: 10.1021/acs.cgd.5gd.5b00466 (2015).

Sharma, M., Trout, B.L. “Effect of Pore Size and Interactions on Paracetamol Aggregation in Porous Polyethylene Glycol Diacrylate Polymers,” J. Phys Chem. B, 119, 25, 8135–8145, DOI: 10.1021/jp512788a (2015).

Yu, L. X., Akseli, I., Allen, B., Amidon, G., Bizjak, T. G., Boam, A., Caulk, M., Doleski, D., Famulare, J., Fisher, A., Furness, S., Hasselbalch, B., Havel, H., Hoag, S. W., Iser, R., Johnson, B. D., Ju, R., Katz, P., Lacana, E., Lee, S. L., Lostritto, R., McNally, G., Mehta, M., Mohan, G., Nasr, M., Nosal, R., Oates, M., O’Connor, T., Polli, J., Raju, G. K., Randazzo, G., Schwendeman, A., Selen, A., Seo, P., Shah, V., Sood, R., Thien, M. P., Tong, T., Trout, B. L., Tyner, K., Vaithiyalingam, S., VanTrieste, M., Wesdyk, R., Woodcock, J., Wu, G., Wu, L., Yu, L., Zezza, D. “Advancing Product Quality: A Summary of the Second FDA/PQRI Conference,” The AAPS Journal, 17, 4, 1011-1018, DOI: 10.1208/s12248-015-9754-4 (2015).

Tan, L., Davis, R., Myerson, A., Trout, B.L., “Control of heterogeneous nucleation via rationally designed biocompatible polymer surfaces with nanoscale features,” Crystal Growth & Design, 15, 5, 2176-2186, DOI: 10.1021/cg501823w (2015).

Yageta, S., Lauer, T., Trout, B.L., Honda, S. “Conformational and Colloidal Stabilities of Isolated Constant Domains of Human Immunoglobulin G and Their Impact on Antibody Aggregation under Acidic Conditions,” Molecular Pharmaceutics, 12, 5, 1443-1455, DOI:10.1021/mp500759p (2015).


Badman, C., Trout, B.L., “Achieving Continuous Manufacturing,” J. Pharm. Sci., 104, 3, 779-780, DOI: 10.1002/jps.24246 (2014).

Byrn, S., Futran, M., Thomas, H., Jayjock, E., Maron, N., Meyer, R.F., Myerson, A., Thien, M.P., Trout, B.L., “Achieving Continuous Manufacturing for Final Dosage Formation Challenges and How to Meet Them,” J. Pharm. Sci., 104, 3, 792-802, DOI:10.1002/jps.24247 (2014).

Eral, H.B., O’Mahony, M., Shaw, R., Trout, B.L., Myerson, A.M., Doyle, P., “Composite Hydrogels Laden with Crystalline Active Pharmaceutical Ingredients of Controlled Size and Loading,” Chem. Mat., 26, 21, 6213-6220, DOI: 10.1021/cm502834h (2014).

Tsai-ta, C.L., Ferguson, S.T., Palmer, L., Trout, B.L., Myerson, A.S., “Continuous Crystallization and Polymorph Dynamics in the L-glutamic Acid System,” Org. Process Res. Dev., 18, 11, 1382-1390, DOI: 10.1021/op500171n (2014).

Bellucci, M.A., Trout, B.L., “Bezier Curve String Method for the Study of Rare Events in Complex Chemical Systems,” J. Phys. Chem., 141, 074110 DOI: 10.1063/1.4893216 (2014).

Zen, A., Trout, B.L., and Guidoni, L., “Properties of Reactive Oxygen Species by Quantum Monte Carlo,” J. Chem. Phys., 141, 014305 DOI: 10.1063/1.4885144 (2014).

Weber, C., Wood, G. P. F., Kunov-Kruse, A. J., Nmagu, D.E., Trout, B.L., Myerson, A.S. “Quantitative Solution Measurement for the Selection of Complexing Agents to Enable Purification by Impurity Complexation,” J. Am. Chem. Soc., 2014, 14, 7, 3649– 3657 DOI: 10.1021/cg500709h (2014).

Zhang, H., Lakerveld, R., Heider, P., Tao, M., Su, M., Testa, C., D’Antonio, A., Barton, P., Braatz, R., Trout, B.L., Myerson, A.S., Jensen, K.F., Evans, J., “Application of continuous crystallization in an integrated continuous pharmaceutical pilot plant,” Crys. Grow. Des.,14 5, 2148-2157, DOI: 10.1021/cg401571h (2014).

Bellucci, M. and Trout B.L., “Note: On the evaporation coefficient of water,” J. Chem. Phys., 140, 15, Article Number: 156101 DOI: 10.1063/1.4871989 (2014).

Wood, G., Sreedhara, A., Moore, J., Trout, B.L. “Reactions of Benzene and 3-Methyl Pyrrole with the •OH and •OOH Radicals: An Assessment of Contemporary Density Functional Theory Methods,” J. Phys. Chem. A, 118, 14, 2667-2682 DOI: 10.1021/jp5009708 (2014).

Ferguson, S., Ortner, F., Quon, J., Peeva, L., Livingston, A., Trout, B.L., and Myerson, A.S. “Use of Continuous MSMPR Crystallization with Integrated Nanofiltration Membrane Recycle for Enhanced Yield and Purity in API Crystallization,” Crys. Grow. Des. 14, 2, 617-627, DOI: 10.1021/cg401491y (2014).

Curcio, E., López-Mejías, V., Di Profio, G., Fontananova, E.; Drioli, E.,Trout, B.L., and Myerson, A. “Regulating Nucleation Kinetics Through Molecular Interactions at the Polymer-Solute Interface,” Crys. Grow. Des.,14, 2, 678-686, DOI: 10.1021/cg4015543 (2014).

Agrawal, N.J., Helk, B., and Trout, B.L. “A computational tool to predict the protein- protein interaction hot-spot residues from the structure of the unbound protein,” FEBS Letters, 58, 2, 326–333, DOI: 10.1016/j.febslet.2013.11.004 (2014).

Eral, H., López-Mejías, V., O’Mahony, M., Trout, B.L., Myerson, A., Doyle, P. “Biocompatible Alginate Microgel Particles as Heteronucleants and EncapsulatingVehicles for Hydrophilic and Hydrophobic Drugs,” Crys. Grow. Des., 14, 4, 2073–2082, DOI: 10.1021/cg500250e (2014).


Mascia, S., Heider, P.L., Zhang, H., Lakerveld, R., Benyahia, B., Barton, P.I., Braatz, R.D., Cooney, C. L., Evans, J.M.B., Jamison, T.F., Jensen, K.F., Myerson, A.S., Trout, B.L. “End-to-End Continuous Manufacturing of Pharmaceuticals: Integrated Synthesis, Purification, and Final Dosage Formation,” 52, 12359 (2013). “Hot Paper” in Nature, 502, 274, (2013).

Smejkal, B., Agrawal, N.J., Mechelke, M., Ortner, F., Heckmeier, P., Helk, B., Schulz, H., Giffard, M., Trout, B.L., Hekmat, D. “Fast and scalable purification of a therapeutic full-length antibody based on process crystallization,” J. Biotech. Bioeng., 110, 9, 2452- 2461, DOI: 10.1002/bit.24908 (2013).

Myerson A.S. and Trout, B.L. “Nucleation from Solution,” Science, 341, 6148, 855-856, DOI: 10.1126/science.1243022 (2013).

López-Mejías, V., Myerson, A.S., Trout, B.L. “Geometric Design of Heterogeneous Nucleation Sites on Biocompatible Surfaces,” Cryst. Growth Des., 13, 8, 3835-3841, DOI: 10.1021/cg400975b (2013).

Santiso, E., Musolino, N., and Trout, B.L. “Design of linear ligands for selective separation using a genetic algorithm applied to molecular architecture,” J. Chem. Inf. Model., 5, 7, 1638-1660, DOI: 10.1021/ci400043q (2013).

Musolino, N. and Trout, B.L. “Insight into the molecular mechanism of water evaporation via the finite temperature string method,” J. Chem. Phys., 138, 13 Article Number: 134707 DOI: 10.1063/1.4798458 (2013).

Quon, J., Chadwick, K., Wood, G., Sheu, I., Brettmann, B., Myerson, A.S., Trout, B.L., “Templated Nucleation of Acetaminophen on Spherical Excipient Agglomerates,” Langmuir, 29, 10, 3292-3300 DOI: 10.1021/la3041083 (2013).

Xi, L., Shah, M., Trout, B.L. “Hopping of water in a glassy polymer studied via transition path sampling and likelihood maximization,” J. Phys. Chem., 117, 13, 3634-3647, DOI: 10.1021/jp3099973 (2013).

Zhou, L., Su, M., Benyahia, B., Singh, A., Barton, P.I., Trout, B.L., Myerson, A.S. and Braatz, R.D. “Mathematical modeling and design of layer crystallization in a concentric annulus with and without recirculation,” AIChE Journal, 59, 4, 1308-1321, DOI: 10.1002/aic.14049 (2013).

Shukla, D. and Trout, B.L. Book editors: Kantardjieff, A., Asuri, P., Coffman, JL., et al. Source: Developments In Biotechnology and Bioprocessing “Understanding the Role of Arginine and Citrate as Eluents in Affinity Chromatography,” ACS Symposium Series 1125, 67-86 (2013).

Vagenende, V., Han, A.X., Mueller, M., and Trout, B.L. “Protein-associated cation- clusters in aqueous arginine solutions and their effect on protein stability and size,” ACS Chem. Biol., 8, 2, 416-422, DOI: 10.1021/cb300440x (2013).

Brettmann, B.K., Cheng, K., Myerson, A.S., and Trout, B.L.“Electrospun Formulations Containing Crystalline Active Pharmaceutical Ingredients,” Pharm. Res., 30, 1, 238-246, DOI: 10.1007/s11095-012-0868-4 (2013).


Wong, S.Y., Tatusko, A., Trout, B. L., Myerson, A. S. “Development of Continuous Crystallization Processes Using a Single-Stage Mixed-Suspension, Mixed-Product Removal Crystallizer with Recycle,” Cryst. Growth Des., 12, 11, 5701-5707, DOI: 10.1021/cg301221q (2012).

Vagenende, V. and Trout, B. L., “Quantitative characterization of local protein solvation to predict solvent effects on protein structure,” Biophys. J., 103, 6, 1354-1362, DOI: 10.1016/j.bpj.2012.08.011 (2012).

Wang, M., Rutledge, G. C., Myerson, A. S., Trout, B. L. “Production and characterization of carbamazepine nanocrystals by electrospraying for continuous pharmaceutical manufacturing”, J. Pharm. Sci., 101, 3, 1178-1188, DOI: 10.1002/jps.23024 (2012).

Lauer, T., Agrawal, N. J., Chennamsetty, N., Egodage, K., Helk B., Trout B. L., “Developability Index: A rapid in silico tool for the screening of antibody aggregation propensity,” J. Pharm. Sci., 101, 1, 102-115, DOI: 10.1002/jps.22758 (2012).

Chadwick, K., Chen, J., Myerson, A. S., and Trout, B. L., “Towards the Rational Design of Crystalline Surfaces for Heteroepitaxy: The Role of Molecular Functionality,” Cryst. Growth Des., 12, 3, 1159–1166 DOI: 10.1021/cg2010858 (2012).

Brettmann, B. K., Myerson, A. S., and Trout, B. L. “Solid-state nuclear magnetic resonance study of the physical stability of electrospun drug and polymer solid solutions,” J. Pharm Sci., 101, 6, 2185–2193, DOI: 10.1002/jps.23107 (2012).

Quon, J., Zhang, H., Alvarez, A., Evans, J., Myerson, A. S., and Trout, B. L., “Continuous Crystallization of Aliskiren Hemifumarate,” Cryst. Growth Des., 12, 6, 3036-3044 DOI: 10.1021/cg300253a (2012).

Zhang, H., Quon, J., Alvarez, A., Evans, J., Myerson, A.S, and Trout, B. L., “Development of Continuous Anti-solvent-cooling Crystallization Process using Cascaded Crystallizers,” Org. Pro. Res. Dev., 16, 915–924 DOI: 10.1021/op2002886 (2012).

Brettmann, B. K., Bell, E., Myerson, A. S., and Trout, B. L., “Solid-State NMR characterization of high-loading solid solutions of API and excipients formed by electrospinning,” J. Pharm. Sci., 101, 4, 1538-1545 DOI: 10.1002/jps.23107 (2012).

Kayser, V., Chennamsetty, N., Voynov, V., Helk, B., Forrer, K., and Trout, B. L. “A Screening Tool for Therapeutic Monoclonal Antibodies: Identifying the Most Stable Protein and Its Best Formulation Based on Thioflavin T Binding,” Biotechnol. J., 7, 1, 127–132, DOI: 10.1002/biot.201100366 (2012).

Brettmann, B. K., Tsang, S., Forward, K., Rutledge, G., Myerson, A. S., and Trout, B. L., “Free Surface Electrospinning of Microparticles,” Langmuir, 28, 25, 9714-9721 (2012).

Diao, Y., Helgeson, M., Siam, Z., Doyle, P., Myerson, A. S., Hatton, T. A., and Trout, B.L., “Gel-Induced Selective Crystallization of Polymorphs,” J. Am. Chem. Soc., 134,1, 673–684 DOI: 10.1021/ja210006t (2012).

Diao, Y., Helgeson, M.E., Siam, Z. A., Doyle, P. S., Myerson, A. S., Hatton, T. A., and Trout, B. L., “Nucleation under Soft Confinement: Role of Polymer-Solute Interactions,” Cryst. Growth Des., 12, 1, 508–517 DOI: 10.1021/cg201434r (2012).


Schneider, C., Shukla, D., and Trout, B. L., “Effects of Solute-Solute Interactions on Protein Stability Studied Using Various Counterions and Dendrimers,” PLoS One, 6, 11, e27665, DOI: 10.1371/journal.pone.0027665 (2011).

Shukla, D., Schneider C., and Trout, B. L., “Complex Interactions between Molecular Ions in Solution and Their Effect on Protein Stability,” J. Am. Chem. Soc., 133, 46, 18713-18718, DOI: 10.1021/ja205215t (2011).

Chadwick, K., Myerson, A. S., and Trout, B. L., “Polymorphic Control by Heterogeneous Nucleation – A New Method for Selecting Crystalline Substrates,” Cryst. Eng. Comm., 13; 6625-6627, DOI:10.1039/C1CE05871A (2011).

Shukla, D., Schneider, C., and Trout, B. L., “Effect of PAMAM Dendrimer Salts on Protein Stability,” J. Phys. Chem. Lett., 2, 14, 1782-1788, DOI: 10.1021/jz200758m (2011).

Diao, Y., Harada, T., Myerson, A. S., Hatton, T. A., and Trout, B. L., “The Role of Nanopore Shape in Surface-Induced Crystallization,” Nat. Mater., 10, 11, 867-871, DOI: 10.1038/NMAT3117 (2011).

Chunsrivirot, S., Santiso, E. E., and Trout, B. L., “Binding Affinity of a Small Molecule to an Amorphous Polymer in a Solvent. Part 2: Preferential Binding to a Surface,” Langmuir, 27, 20, 12396-12404, DOI: 10.1021/la202593u (2011).

Chunsrivirot, S., Diao, Y., and Trout, B. L., “Binding Affinity of a Small Molecule to an Amorphous Polymer in a Solvent. Part 1: Free Energy of Binding to a Binding Site,” Langmuir, 27, 20, 12396-12404, DOI: 10.1021/la201508m (2011).

Shukla, D., and Trout, B. L., “Understanding the Synergistic Effect of Arginine and Glutamic Acid Mixtures on Protein Solubility,” J. Phys. Chem. B, 115, 41, 11831-11839, DOI: 10/1021/jp204462t (2011).

Shah, M., Santiso E. E., and Trout, B. L., “Computer Simulations of Homogeneous Nucleation of Benzene from the Melt,” J. Phys. Chem. B, 115, 35, 10400-10412, DOI: 10.1021/jp203550t (2011).

Agrawal, N. J., Kumar, S., Wang, X., Helk, B., Singh, S. K., Trout, B. L., “Aggregation in protein-based biotherapeutics: computational studies and tools to identify aggregation prone regions,” J. Pharm. Sci., 100, 12, 5081-5095, DOI: 10.1002/jps.22705 (2011).

Shukla, D., Schneider C., and Trout, B. L., “Molecular Level Insight Into Intra-Solvent Interaction Effects on Protein Stability and Aggregation,” Adv. Drug. Dev. Rev., 63, 13, SI, 1074-1085, DOI: 10.1016/j.addr.2011.06.014 (2011).

Kayser, V., Chennamsetty, N., Voynov, V., Helk, B., Forrer, K., and Trout, B. L. “Conformational Stability and Aggregation of Therapeutic Monoclonal Antibodies Studied with ANS and Thioflavin T Binding,” mAbs, 3, 4, 408-411, DOI: 10.4161/mabs.3.4.15677 (2011).

Schaber, S. D., Gerogiorgis, D. I., Ramachandran, R., Evans, J. M. B. Barton, P.I., and Trout, B. L., “Economic Analysis of Integrated Continuous and Batch Pharmaceutical Manufacturing: A Case Study,” I&EC, 50, 17, 10083-10092, DOI: 10.1021/ie2006752 (2011).

Schneider C., Shukla, D., and Trout, B. L., “Arginine and the Hofmeister Series: The Role of Ion-Ion Interactions In Protein Aggregation Suppression,” J. Phys. Chem. B, 115, 22, 7447-7458, DOI: 10.1021/jp111920y (2011).

Chunsrivirot, S., and Trout, B. L., “Free Energy of Binding of a Small Molecule to an Amorphous Polymer in a Solvent,” Langmuir, 27, 11, 6910-6919, DOI: 10.1021/la201011q (2011).

Pan, B., Ricci, M., and Trout, B.L., “A Molecular Mechanism of Hydrolysis of Peptide Bonds at Neutral pH Using a Model Compound,” J. Phys. Chem. B, 115, 19, 5958-5970, DOI: 10.1021/jp1076802 (2011).

Diao, Y., Myerson, A. S., Hatton, T. A., and Trout, B. L., “Surface Design for Controlled Crystallization: The Role of Surface Chemistry and Nanoscale Pores in Heterogeneous Nucleation,” Langmuir, 27, 9, 5324-5334, DOI: 10.1021/la104351k (2011).

 Kayser, V., Chennamsetty, N., Voynov, V., Helk, B., Forrer, K., and Trout, B. L., “Evaluation of a non-Arrhenius Model for Therapeutic Monoclonal Antibody Aggregation,” J. Pharm. Sci., 100, 7, 2526-2542, DOI: 10.1002/jps.22493 (2011).

Diao, Y., Helgeson, M. E., Myerson, A.S., Hatton, T.A., Doyle, P. S., and Trout, B. L., “Controlled Nucleation from Solution Using Polymer Microgels,” J.A.C.S., 133, 11, 3756-3759, DOI: 10.1021/ja110801g (2011).

Shukla, D., Zamolo, L., Cavallotti, C., and Trout, B. L., “Understanding the Role of Arginine as an Effluence in Affinity Chromatography via Molecular Computations,” J. Phys. Chem. B, 115, 11, 2645-2654 DOI: 10.1021/jp111156z (2011).

Santiso, E. and Trout, B. L., “A General Set of Order Parameters for Molecular Crystals,”Phys. Chem. B, 134, 6, 064109, DOI: 10.1063/1.3548889 (2011).

Chennamsetty, N., Voynov, V., Kayser, V., Helk, B., and Trout, B. L “Prediction of Protein Binding Regions,” Proteins: Structure, Function, and Bioinformatics, 79, 3, 888- 897, DOI: 10.1002/prot.22926 (2011).

Shukla, D. and Trout, B. L., “Preferential Interaction Coefficients of Proteins in Aqueous Arginine Solutions and its Molecular Origins,” J. Phys. Chem. B, 115, 5, 1243-1253, DOI: 10.1021/jp108586b (2011).

Kayser, V., Chennamsetty, N., Voynov, V., Helk, B., and Trout, B. L., “Tryptophan Tryptophan energy transfer and classification of tryptophan residues in proteins: Therapeutic monoclonal antibody as a model,” J. Fluores., 21, 1, 275-288, DOI:10.1007/s10895-010-0715-0 (2011).

Kayser, V., Chennamsetty, N., Voynov, V., Forrer, K., Helk, B., and Trout, B. L., “Glycosylation Influences on the Aggregation Propensity of Therapeutic Monoclonal Antibodies,” Biotechno. J., 6, 1, 38-44 DOI: 10.1002/biot.201000091 (2011). “Identified by journal as one of the most cited articles in 2011”

Chen, J., and Trout, B. L, “A Computational Study of the Mechanism of the Selective Crystallization of a and b Glycine from Water and Methanol-Water Mixtures,” J. Phys. Chem. B, 114, 43, 13764-13772 DOI: 10.1021/jp1039496 (2010). (Comment in 115, 6810 (2011))


Chen, J., and Trout, B. L, “Computer-aided Solvent Selection for Improving the Morphology of Needle-like Crystals,” Growth & Design, 10, 4379-4388 (2010).

Shukla, D. and Trout, B. L., “Interaction of Arginine with Proteins and the Mechanism by which It Hinders Aggregation,” J. Phys. Chem. B, 114, 13426-13438 (2010).

 Chennamsetty, N., Voynov, V., Kayser, V., Helk, B., and Trout, B. L., “Prediction of Protein Aggregation Prone Regions,” J. Phys. Chem. B., 114, 6614-6624 (2010).

Pan, B., Ricci, M., and Trout, B. L., “A Molecular Mechanism of Acid-catalyzed Hydrolysis of Peptide Bonds Using a Model Compound,” J. Phys. Chem. B, 114, 4389- 4399 (2010).

Voynov, V., Kayser, V., Chennamsetty, N., Wallny, H.J., Helk, B., and Trout, B.L., “Design and Application of Antibody Cysteine Variants,” Bioconj Chem., 21, 385-392 (2010).

Ovchinnikov, V., Trout, B. L., and Karplus, M., “Mechanical Coupling in Myosin V: A Simulation Study,” J.M.B., 395, 815-833 (2010).

2009 - 2000


Voynov, V.,Chennamsetty, N., Kayser, V., Helk, B., Forrer, K., Zhang, H., Fritsch, C., Heine, H., Trout, B. L., “Dynamic fluctuations of protein-carbohydrate interactions promote protein aggregation,” PLOS One, 4, Article Number: e8425 (2009).

 Voynov, V., Chennamsetty, N., Kayser, V., Helk, B., and Trout, B.L., “Predictive tools for stabilization of therapeutic proteins,” mAbs, 1, 580-581 (2009).

Vagenende, V., Yap, M., and Trout, B.L., “Mechanisms of Protein Stabilization and the Prevention of Protein Aggregation by Glycerol,” Biochemistry, 48, 11084-11096 (2009).

Shukla, D., Shinde, C., and Trout, B. L., “Molecular Computations of Preferential Interaction Coefficients of Proteins,” J. Phys. Chem. B, 113, 12546-12554 (2009).

Vagenende, V., Yap, M.G.S., and Trout, B.L., “Molecular Anatomy of Preferential Interaction Coefficients by Elucidating Protein Solvation in Mixed Solvents: Methodology and Application for Lysozyme in Aqueous Glycerol,” J. Phys. Chem. B, 113, 11743-11753 (2009).

Chennamsetty, N., Helk, B., Voynov, V., Kayser, V., and Trout, B.L., “Aggregation Prone Motifs in Human Immunoglobulin G,” J. Mol. Bio., 391, 404-413 (2009).

Chennamsetty, N., Voynov, V., Kayser, V., Helk, B., and Trout, B.L., “Design of Therapeutic Proteins with Enhanced Stability,” Proc. Natl. Acad. Sci., 106 11937-11942 (2009). (highlighted in Nature, 406, 155 (2009).

Schneider, C. and Trout, B.L., “Investigation of Cosolute-Protein Preferential Interaction Coefficients: A New Insight into the Mechanism by Which Arginine Inhibits Aggregation,” J. Phys. Chem. B, 113, 2050 (2009).


Peters, B., Nils E.R. Zimmermann, N.E.R, Beckham, G.T., Tester, J.W., Trout, B.L., “Path Sampling Calculation of Methane Diffusivity in Natural Gas Hydrates from a Water-Vacancy Assisted Mechanism,” J.A.C.S., 130, 17342 (2008).

Trout, B.L., “Why Philosophical History is Essential to Teaching the Second Law of Thermodynamics,” International Thermodynamics Symposium held in Honor and Memory of Joseph H Keenan, OCT 04-05, 2007 Cambridge, MA, Meeting the Entropy Challenge, AIP Conference Proceedings, 1033, 288 (2008).

Chen, J. and Trout, B. L., “Computational study of the solvent effects on the molecular self-assembly of tetrolic acid in solution and consequent polymorph formed from crystallization,” J. Phys. Chem. B, 112, 7794 (2008).

Beckham, G. T., Peters, B., and Trout, B. L., “Evidence for a size dependent mechanism in solid state polymorph transformations,” J. Phys. Chem. B, 112, 7460 (2008).

Pong, B.-K., Trout, B. L., and Lee, J. Y., “Modified Ligand-exchange for Efficient Solubilisation of CdSe/ZnS Quantum Dots in Water: A Procedure Guided by Computational Studies,” Langmuir, 24, 5270 (2008).

Chong, G., Lustig, S., Jackson, C. and Trout, B. L.,” Surface adsorption behavior of soluble peptide molecules at the air/water interface,” J. Phys. Chem. B, 112, 2970 (2008).

Maresh, J., Giddings, L.A., Friedrich, A., Loris, E., Panjikar, S., Trout, B.L., Stockigt, J., Peters, B., O’Connor, S.,”Strictosidine synthase: mechanism of a Pictet-Spengler catalyzing enzyme,” J.A.C.S., 130, 710 (2008).


Peters, B., Beckham, G. T., and Trout, B. L.,” Extensions to the likelihood maximization approach for finding reaction coordinates,” J. Chem. Phys., 127, 34109 (2007).

McNeill, V. F., Geiger, F. M., Loerting, T., Trout, B. L., and Molina, M. J., “The interaction of hydrogen chloride with ice surfaces: The effects of grain size, surface roughness, and surface disorder,” J. Phys. Chem. A, 111, 6274 (2007).

Pong, B.-K., Elim, H. I., Chong, J.-X., Ji, W., Trout, B. L., and Lee, J.-Y., “New insights on the nanopartical growth mechanism in the citrate reduction of gold (III) salt: formation of the Au nanowire intermediate and its non-linear optical properties,” J. Phys. Chem. C, 111, 6281 (2007).

Beckham, G. T., Peters, B., Starbuck, C., Variankaval, N., and Trout, B. L., “Surface- mediated nucleation in the solid-state polymorph transformation of terephthalic acid,” J.A.C.S., 129, 4714 (2007).

Anderson, B. J., Radhakrishnan, R., Peters, B., Borghi, G. P., Tester, J. W., and Trout, B. L., “Molecular simulations of gas hydrate nucleation,” in Physics and Chemisty of Ice, Royal Society, Cambridge (2007).


Pan, B., Abel, J, Ricci, M. S., Brems, D. N., Wang, D. I.C. and Trout, B. L. “Comparative oxidation studies of methionine residues reflect the structural effect on chemical kinetics,” Biochemistry, 45, 15430 (2006).

Peters, B. and Trout, B.L., “Obtaining reaction coordinates by likelihood maximization,” Chem. Phys, 125, 54108 (2006).

Rempel, J.Y., Trout, B.L., Bawendi, M.G., Jensen, K.F. “Density functional theory study of ligand binding on CdSe (0001), (0001), and (1120) single crystal relaxed and reconstructed surfaces: implications for nanocrystalline growth,” J.P.C.B, 110, 18007 (2006).

Tang, H. and Trout, B. L., “Rational design of selective, sulfur-resistant, oxidation emissions catalysts,” J. Phys. Chem. B, 110, 6856 (2006).

McNeill, V.F., Loerting, T., Geiger, F.M., et al. “Hydrogen chloride-induced surface disordering on ice,” PNAS, 103, 9422 (2006).

Peters, B. and Trout, B. L. “Asparagine deamidation: pH dependent mechanism from density functional theory,” Biochemistry, 45, 5384 (2006).

Gu, C., Lustig, S., and Trout, B.L., “Solvation model based on order parameters and a fast sampling method for the calculation of solvation free energies of peptides,” J. Phys. Chem. B, 110, 1476 (2006).


Anderson, B.J., Tester, J.W., Borghi, G.P. and Trout, B.L., “Properties of inhibitors of methane hydrate formation via molecular dynamics simulations,” J.A.C.S., 127, 17852 (2005).

Pong, B.K., Lee, J.Y., and Trout, B.L., “First principles computational study for understanding the interactions between ssDNA and gold nanoparticles: Adsorption of methylamine on gold nanoparticulate surfaces,” Langmuir, 21, 11599 (2005).

Tang, H.R. and Trout, B.L., “NO chemisorption on Pt(111), Rh/Pt(111), and Pd/Pt(111),” Phys. Chem. B, 109, 17630 (2005).

Rempel, J.Y., Trout, B.L., Bawendi, M.G., and Jensen, K.F., “Properties of the CdSe(0001), (0001), and (1120) single crystal surfaces: relaxation, reconstruction, and ad-atom and ad-molecule adsorption,” J. Phys. Chem. B, 109, 19320 (2005).

Lo, C.S., Radhakrishan, R., and Trout, B.L., “Application of transition path sampling methods in catalysis: a new mechanism for C-C bond formation in the methanol coupling reaction in Chabazite,” Catalysis Today, 105, 93 (2005).

Anderson, B.J., Bazant, M.Z., Tester, J.W., and Trout, B.L., “Application of the cell potential method to predict phase equilibria of multi-component gas hydrate systems,” J. Phys., Chem. B, 109, 8153 (2005).

Tang, H. and Trout, B.L., “Electronic composition-property relationship applied to SO2 chemisorption on Pt(111) surfaces, alloys, and overlayers,” J. Phys. Chem., 109, 6948 (2005).

Baynes, B.M., Wang, D.I.C., and Trout, B.L., “The role of arginine in the stabilization of proteins against aggregation,” Biochemistry, 44, 4919 (2005).

Radhakrishnan, R. and Trout, B.L. “Order parameter approach to understanding and quantifying the physico-chemical behavior of complex systems,” in Handbook of Materials Modeling, Part B, Chapter 5: Rate Processes, Section 5.5, Dordrecht, The Netherlands: Springer, 2005.

Yin, J., Chu, J.W., Speed Ricci, M., Brems, D.N., Wang, D.I.C. and Trout, B.L., “Effects of excipients on the hydrogen perioxide induced oxidation of methionine residues in granulocyte colony-stimulating factor (G-CSF),” Pharm. Res., 22, 140 (2005)


Chu, J.W., Brooks, B.R. and Trout, B.L, “Oxidation of methionine residues in aqueous solutions, free methionine and methionine in G-CSF,” J.A.C.S., 126, 16601 (2004).

Anderson, B., Tester, J. W., and Trout, B. L., “Accurate potentials for argon – water and methane – water interactions via ab initio methods and their application to clathrate hydrates,” J. Phys. Chem. B., 108, 18705 (2004).

Yin, J., Chu, J.W., Speed Ricci, M., Brems, D.N., Wang, D.I.C. and Trout, B.L., “Effects of antioxidants on the non-site-specific oxidation of methionine residues in granulocyte colony-stimulating factor (G-CSF) and human parathyroid hormone (hPTH) fragment 13- 34,” Pharm. Res., 21, 2378 (2004).

Chu, J.W., Yin, J., Brooks, B.R., Wang, D.I.C., Speed Ricci, M., Brems, D.N. and Trout, B.L., “A comprehensive picture of ‘non-site-specific’ oxidation of methionine residues by peroxides in protein pharmaceuticals,” J. Pharm. Sci., 93, 3096 (2004).

Chu, J.W., Yin, J., Wang, D.I.C. and Trout, B.L., “A structural and mechanistic study of the oxidation of methionine residues in hPTH(1-34) via experiment and simulations,” Biochemistry, 43,14139 (2004).

Lin, X., Schneider, W.F. and Trout, B.L., “Chemistry of sulfur oxide on transition metals III: oxidation of SO2 and self-diffusion of O, SO2, and SO3 on Pt,” J. Phys. Chem. B.108, 13329 (2004).

Lo, C. and Trout, B.L., “Density functional theory characterization of acid sites in chabazite,” J. Catal., 227, 77 (2004).

Baynes, B.M. and Trout, B.L. “Rational design of solution additives for the prevention of protein aggregation,” Biophys. J., 87, 1631 (2004).

Tang, H., van der Ven, A.F. and Trout, B.L., “Phase diagram of oxygen atoms adsorbed on platinum(111) by first principles investigation,” Phys. Rev. B, 70, 045420 (2004).

Lo, C., Giurumescu, C.A., Radhakrishnan, R. and Trout, B.L., “Methanol coupling in the zeolite chabazite studied via Car-Parrinello molecular dynamics,” Mol. Phys., 102, 281 (2004).

Tang, H., van der Ven, A.F. and Trout, B.L., “Lateral interactions between oxygen atoms adsorbed on platinum(111) by first principles,” Mol. Phys., 102, 273 (2004).

Chu, J.W., Yin. J., Wang, D.I.C. and Trout, B.L., “Molecular dynamic simulations and experimental oxidation rates of methionine residues of granulocyte colony-stimulating factor (G-CSF) at different pH values,” Biochemistry, 43, 1019 (2004).

Chu, J.W. and Trout, B.L., “On the mechanisms of peroxide oxidation in aqueous solutions: ab initio studies of hydrogen transfer of hydrogen peroxide and dimethyl sulfide oxidation by H2O2,” J.A.C.S., 126, 900 (2004).

Lin, X., Schneider, W.F. and Trout, B.L., “Chemistry of sulfur oxides on transition metals II: thermodynamics of sulfur oxides on Pt (111),” J. Phys. Chem. B, 108, 250 (2004).


Chu, J.W., Trout, B.L. and Brooks, B.R., “A super-linear minimization scheme for the nudged elastic band method,” J. Chem. Phys., 119, 12708 (2003).

Baynes, B.M., and Trout, B.L., “Proteins in mixed solvents: a molecular-level perspective,” J. Phys. Chem. B, 107, 14058 (2003).

Radhakrishnan, R. and Trout, B.L., “Nucleation of hexagonal (Ih) ice in liquid water,” J.A.C.S., 125, 7743 (2003).

Radhakrishnan, R. and Trout, B.L., “Nucleation of crystalline phases of water in homogeneous and inhomogeneous environments,” Phys. Rev. Lett., 90, 158301 (2003).

Radhakrishnan, R., Demurov, A., Herzog, H. and Trout, B.L., “A consistent and verifiable macroscopic model for the dissolution of liquid CO2 in water under hydrate forming conditions,” Energ. Convers. Manag., 44, 771 (2003).


Lin, X., Hass, K.C., Schneider, W.F. and Trout, B.L., “Chemistry of sulfur oxides on transition metals I: configurations, energetics, orbital analyses, and surface coverage effects of SO2 on Pt(111),” J. Phys. Chem. B, 106, 12575 (2002).

Mantz, Y.A., Geiger, F.M., Molina, L.T., Molina, M.J. and Trout, B.L., “A theoretical study of the interaction of HCl with crystalline NAT,” J. Phys. Chem. A, 106, 6972 (2002).

Lin, X. and Trout, B.L., “Chemistry of sulfur oxides on transition metal surfaces,” in Interfacial Applications in Environmental Engineering, ed. Keane, M., ACS Symposium Proceedings, (2002), pp. 55-68.

Cao, Z., Tester, J.W. and Trout, B.L., “Sensitivity analysis of hydrate thermodynamic reference properties using experimental data and ab initio methods,” J. Phys. Chem. B, 106, 7681 (2002).

Radhakrishnan, R. and Trout, B.L., “A new approach for studying nucleation phenomena using molecular simulations: application to CO2 hydrate clathrates,” J. Chem. Phys., 117, 1786 (2002).

Cao, Z., Anderson, B.J., Tester, J.W. and Trout, B.L., “Development and application of an ab initio methane-water potential for the study of phase equilibria of methane hydrates,” in Accurate Description of Low-lying Electronic States and Potential Energy Surfaces, eds. Hoffmann, M.R. and Dyall, K.G., ACS Symposium Series 828, 2002, pp. 418-444.

Demurov, A., Radhakrishnan, R. and Trout, B.L., “Computations of Diffusivities in Ice and CO2 Clathrate Hydrates via Molecular Dynamics and Monte Carlo Simulations,” J. Chem. Phys., 116, 702 (2002).


Cao, Z., Tester, J.W., Sparks, K.A. and Trout, B.L., “Molecular Computations Using Robust Hydrocarbon-Water Potentials for Describing Hydrate Phase Equilibria,” J. Phys. Chem. B, 105, 10950 (2001).

Mantz, Y.A., Geiger, F.M., Molina, L.T., Molina, M.J. and Trout, B.L., “The Interaction of HCl with the (0001) Face of Hexagonal Ice Studied Theoretically via Car-Parrinello Molecular Dynamics,” Chem. Phys. Lett., 348, 285 (2001).

Bazant, M. and Trout, B.L., “A method to extract potentials from the temperature dependence of Langmuir constants for clathrate-hydrates,” Physica A, 300, 139 (2001).

Lin, X., Ramer, N.J., Rappe, A.M., Hass, K.C., Schneider, W.F. and Trout, B.L., “Effect of Particle Size on the Adsorption of O and S Atoms on Pt: A Density-Functional Theory Study,” J. Phys. Chem. B, 105, 7739 (2001).

Girumescu, C.A. and Trout, B.L., “Quantum Calculations and Car-Parrinello Simulations of Processes in the Zeolite Chabazite,” in Foundations of Molecular Modeling and Simulation, eds. Cummings, P.T., Westmoreland, P.R. and Carnahan, B., AIChE Symposium Series, 97 (2001).

Mantz, Y.A., Geiger, F.M., Molina, L.T., Molina, M.J. and Trout, B.L., “First-Principles Theoretical Study of Molecular HCl Adsorption on a Hexagonal Ice (001) Surface,” J. Phys. Chem. A., 105, 7037 (2001).

Cao, Z., Tester, J.W. and Trout, B.L., “Computation of the Methane–Water Potential Energy Hypersurface via ab initio Methods,” J. Chem. Phys., 115, 2550 (2001).

Trout, B.L., “Car-Parrinello Methods in Chemical Engineering: Their Scope and Potential,” Adv. Chem. Eng., Academic Press: San Diego, 28, 353, (2001).


Trout, B.L., White, D., Suits, B.H. and Gorte, R.J., “Molecular motions of hydrogen bonded CH3CN in CHA: Comparison of first-principles molecular dynamics simulations with results from 1H, 2H, and 13C NMR,” J. Phys. Chem B, 104, 11734 (2000).

Mantz, Y.A., Geiger, F.M., Molina, L.T., Molina, M.J. and Trout, B.L., “First-principles molecular dynamics study of surface disordering of the (0001) face of hexagonal ice,” J. Chem. Phys., 113, 10733 (2000).

Lau, K.K.S., Gleason, K.K. and Trout, B.L., “Thermochemistry of gas phase CF2 reactions: a density functional theory study,” J. Chem. Phys., 113, 4103 (2000).

1999 - 1996


Trout, B.L. and Parrinello, M., “Analysis of the dissociation of H2O in water using first principles molecular dynamics,” J. Phys. Chem. B, 103, 7340 (1999).

Sparks, K.A., Tester, J.W., Cao, Z. and Trout, B.L., “Configurational properties of water clathrates: Monte Carlo and multidimensional integration versus the Lennard-Jones and Devonshire approximation,” J. Phys. Chem. B, 103, 6300 (1999).


Trout, B.L. and Parrinello, M., “The dissociation mechanism of H2O in water studied by first-principles molecular dynamics,” Chem. Phys. Lett., 288, 343 (1998).


Trout, B.L., Chakraborty, A.K. and Bell, A.T., “Diffusion and reaction in ZSM-5 studied by dynamic Monte Carlo,” Chem. Eng. Sci., 52, 2276 (1997).


Trout, B.L., Chakraborty, A.K. and Bell, A.T., “Analysis of the thermochemistry of NOx decomposition over CuZSM-5 based on quantum chemical and statistical mechanical calculations,” J. Phys. Chem., 100, 17582 (1996).

Trout, B.L., Chakraborty, A.K. and Bell, A.T., “Local spin density functional theory study of copper ion-exchanged ZSM-5,” J. Phys. Chem., 100, 4173 (1996).