Auerbach Research Team

Computational Materials Science and Energy Research

Publications

121 publications to date (as of April, 2020)

• Babgen Manookian, Eric D. Hernandez, Marcel D. Baer, Christopher J. Mundy, Friederike C. Jentoft, and Scott M. Auerbach, “Experimental and DFT Calculated IR Spectra of Guests in Zeolites: Acyclic Olefins and Host-Guest Interactions,” J. Phys. Chem. C 124, 10561-10572 (2020). [PDF]
• Tongkun Wang,† Song Luo,† Geoffrey A. Tompsett, Michael T. Timko, Wei Fan, and Scott M. Auerbach, “Critical Role of Tricyclic Bridges Including Neighboring Rings for Understanding Raman Spectra of Zeolites,” J. Am. Chem. Soc. 141, 20318-20324 (2019). (†Co-first authors) [PDF]
• Angela N. Migues,† Qinfang Sun,† S. Vaitheeswaran, Woody Sherman, and Scott M. Auerbach, “On the Rational Design of Zeolite Clusters for Converging Reaction Barriers: Quantum Study of Aldol Kinetics Confined in HZSM-5,” J. Phys. Chem. C 122,23230-23241 (2018). (†Co-first authors) [PDF]
• Cecilia Bores, Scott M. Auerbach, Peter A. Monson, “Modeling the Role of Excluded Volume in Zeolite Structure Direction,” J. Phys. Chem. Letters 9, 3703-3707 (2018). [PDF]
• Cecilia Bores, Scott M. Auerbach, Peter A. Monson, “Enhanced Replica Exchange Reactive Monte Carlo Simulations for Constructing Zeolite Frameworks,” Molecular Simulation 44, 453-462 (2017). [PDF]
• Szu-Chia Chien, Germán Pérez-Sánchez, José R. B. Gomes, M. Natália D. S. Cordeiro, Miguel Jorge, Scott M. Auerbach, and Peter A. Monson, “Molecular Simulations of the Synthesis of Periodic Mesoporous Silica Phases at High Surfactant Concentrations,” J. Phys. Chem. C 121, 4564-4575 (2017). [PDF]
• Qinfang Sun, Jacob A. Harvey, Katharine V. Greco, and Scott M. Auerbach, “Molecular Simulations of Hydrogen-Bond Cluster Size and Reorientation Dynamics in Liquid and Glassy Azole Systems,” J. Phys. Chem. B 120, 10411-10419 (2016). [PDF]
• Hongbo Shi, Scott M. Auerbach, and Ashwin Ramasubramanian, “First-Principles Predictions of Structure–Function Relationships of Graphene-Supported Platinum Nanoclusters,” J. Phys. Chem. C 120, 11899-11909 (2016). [PDF]
• Germán Pérez-Sánchez, Szu-Chia Chien, José R. B. Gomes, M. Natália D. S. Cordeiro, Scott M. Auerbach, Peter A. Monson, and Miguel Jorge, “Multi-Scale Model for the Templated Synthesis of Mesoporous Silica: The Essential Role of Silica Oligomers,” Chemistry of Materials 28, 2715-2727 (2016). [PDF]
• Scott M. Auerbach, “STEM Teaching: The Need for Wider Skills,” Nature 524, 291 (2015). [PDF]
• Mohammad Navaid Khan, Scott M. Auerbach, and Peter A. Monson, “Lattice Monte Carlo Simulations in Search of Zeolite Analogs: Effects of Structure Directing Agents,” J. Phys. Chem. C 119, 28046–28054 (2015). [PDF]
• Szu-Chia Chien, Scott M. Auerbach, and Peter A. Monson. “Reactive Ensemble Monte Carlo Simulations of Silica Polymerization that Yield Zeolites and Related Crystalline Microporous Structures,” J. Phys. Chem. C 119, 26628-26635 (2015). [PDF]
• Szu-Chia Chien, Scott M. Auerbach, Peter A. Monson, “Modeling the Self-Assembly of Silica-Templated Nanoparticles in the Initial Stages of Zeolite Formation,” Langmuir 31, 4940-4949 (2015). [PDF]
• Angela Migues, Adina Muscat, Scott M. Auerbach, Woody Sherman, and S. Vaitheeswaran, “On the Rational Design of Zeolite Clusters,” ACS Catalysis 5, 2859-2865 (2015). [PDF]
• Scott M. Auerbach, Wei Fan, and Peter A. Monson, “Modeling the Assembly of Nanoporous Silica Materials,” (Invited by) International Reviews in Physical Chemistry 34, 35-70 (2015). [PDF]
• Mohammad Navaid Khan, Scott M. Auerbach, and Peter A. Monson, “Lattice Model for Silica Polymerization: Monte Carlo Simulations of the Transition between Gel and Nanoparticle Phases,” J. Phys. Chem. B 118, 10989-10999 (2014). [PDF]
• Angela Migues, S. Vaitheeswaran, and Scott M. Auerbach, “DFT Study of Aldol Condensation Catalyzed by Acidic Zeolites HY and HZSM-5,” J. Phys. Chem. C 118, 20283-20290 (2014). [PDF]
• Jacob A. Harvey and Scott M. Auerbach, “Simulating Hydrogen-Bond Structure and Dynamics in Glassy Solids Composed of Imidazole Oligomers,” J. Phys. Chem. B 118, 7609-7617 (2014). [PDF]
• Hongbo Shi, Angela N. Migues, and Scott M. Auerbach, “Ab Initio and Classical Simulations of the Temperature Dependence of Zeolite Pore Sizes,” Green Chemistry 16, 875-884 (2014). [PDF]
• S. Vaitheeswaran, Sara Green, Paul J. Dauenhauer, and Scott M. Auerbach, “Biofuels from Furan: Discriminating Diels-Alder and Ring-Opening Mechanisms,” ACS Catalysis 3, 2012-2019 (2013). [PDF]
• Julian E. Santander, Michael Tsapatsis, and Scott M. Auerbach, "Simulating Adsorptive Expansion of Zeolites: Application to Biomass-Derived Solutions in Contact with Silicalite," Langmuir,29, 4866-4876 (2013). [PDF]
• Lin Jin, Scott M. Auerbach, and Peter A. Monson, "Simulating the Formation of Surfactant-Templated Mesoporous Silica Materials: A Model with both Surfactant Self-assembly and Silica Polymerization," Langmuir 29, 766-780 (2013). [PDF]
• Vishal Agarwal, Paul J. Dauenhauer, George W. Huber, and Scott M. Auerbach, "Ab Initio Dynamics of Cellulose Pyrolysis: Nascent Decomposition Pathways at 327 oC and 600 oC," J. Am. Chem. Soc. 134, 14958-14972 (2012). [PDF]
• Dipankar Basak, Craig Versek, Jacob A. Harvey, Scott Christensen, Jibben Hillen, Scott M. Auerbach, Mark T. Tuominen, and D. Venkataraman, "Enhanced Anhydrous Proton Conduction in Binary Mixtures of 1H-Imidazole/1H-1,2,3-Triazole Based Compounds," J. Mater. Chem. 22, 20410-20417 (2012). [PDF]
• Jacob A. Harvey, Dipankar Basak, D. Venkataraman, and Scott M. Auerbach, "Simulating Hydrogen-Bond Clustering and Phase Behavior of Imidazole Oligomers," Mol. Phys. (Bill Miller Festschrift) 110, 957-966 (2012). [PDF]
• Lin Jin, Scott M. Auerbach, and Peter A. Monson, "Emergence of Zeolite Analogs and other Microporous Crystals in an Atomic Lattice Model of Silica and Related Materials," J. Phys. Chem. Letters 3, 761-765 (2012). [PDF]
• Gustavo Lopez, Inara Colon-Dias, Anthony Cruz, Sumana Ghosh, Samantha Nicholls, Usha Viswanathan, Jeanne Hardy, and Scott M. Auerbach, "Modeling Non-Aqueous Proton Wires Built from Helical Peptides: Biased Proton Transfer Driven by Helical Dipoles," J. Phys. Chem. A 116, 1283-1288 (2012). [PDF]
• Vishal Agarwal, George W. Huber, W. Curtis Conner, Jr., and Scott M. Auerbach, "Simulating Infrared Spectra and Hydrogen Bonding in Cellulose I-Beta at Elevated Temperatures," J. Chem. Phys. 135, 134506 (2011). [PDF]
• Ateeque Malani, Peter A. Monson and Scott M. Auerbach, "Monte Carlo Simulations of Silica Polymerization and Network Formation," J. Phys. Chem. C 115, 15988-16000 (2011). [PDF]
• Usha Viswanathan, Dipankar Basak, D. Venkataraman, Justin T. Fermann and Scott M. Auerbach, "Modeling Energy Landscapes of Proton Motion in Non-Aqueous, Tethered Proton Wires," J. Phys. Chem. A 115, 5423-5434 (2011). [PDF]
• Chikkannagari Nagamani, Usha Viswanathan, Craig Versek, Mark T. Tuominen, Scott M. Auerbach and S. Thayumanavan, "Importance of dynamic hydrogen bonds and reorientation barriers in proton transport," Chem. Comm. 47, 6638-6640 (2011).[Paper] [Supplementary Info]
• Lin Jin, Scott M. Auerbach, and Peter A. Monson, "Modeling three-dimensional network formation with an atomic lattice model: Application to silicic acid polymerization," J. Chem. Phys. 134, 134703 (2011). [PDF]
• Hervé Jobic, Julian E. Santander, W. Curtis Conner, Jr., Gevin Wittaker, Gaetan Giriat, A. Harrison, J. Ollivier, and Scott M. Auerbach, "Experimental Evidence of Selective Heating of Molecules Adsorbed in Nanopores under Microwave Radiation," Phys. Rev. Lett. 106, 157401 (2011). [PDF]
• Jungho Jae, Geoffrey A. Tompsett, Andrew J. Foster, Karl D. Hammond, Scott M. Auerbach, Raul F. Lobo and George W. Huber, "Investigation into the Shape Selectivity of Zeolite Catalysts for Biomass Conversion," J. Catal. 279, 257-268 (2011). [PDF]
• Helen K. Gerardi, George H. Gardenier, Usha Viswanathan, Scott M. Auerbach and Mark A. Johnson, "Vibrational Predissociation Spectroscopy and Theory of Ar-tagged, Protonated Imidazole (Im) Im_(1-3)H⁺Ar Clusters," Chem. Phys. Lett. 501, 172-178 (2011). [PDF]
• Vishal Agarwal, W. Curtis Conner, Jr., and Scott M. Auerbach, "DFT Study of Nitrogen-Substituted FAU: Effects of Ion Exchange and Aluminum Content on Base Strength," J. Phys. Chem. C 115, 188-194 (2010). [PDF]
• Ateeque Malani, Scott M. Auerbach and Peter A. Monson, "Probing the Mechanism of Silica Polymerization at Ambient Temperatures Using Monte Carlo Simulations," J. Phys. Chem. Lett. 1, 3219-3224 (2010). [PDF]
• Wenqin Shen, Geoffrey A. Tompsett, Karl D. Hammond, Rong Xing, Fulya Dogan, Clare P. Grey, W. C. Conner, Jr., Scott M. Auerbach and George W. Huber, "Liquid Phase Aldol Condensation Reactions with MgO-ZrO₂ and Shape-Selective Amine-Substituted NaY," Applied Catalysis A 392, 57-68 (2011). [PDF]
• Lin Jin, Scott M. Auerbach and Peter A. Monson, "Modeling Nanoparticle Formation During Early Stages of Zeolite Growth: A Low-Coordination Lattice Model of Template Penetration," J. Phys. Chem. C 114, 14393-14401 (2010). [PDF]
• Vishal Agarwal, George W. Huber, W. Curtis Conner, Jr. and Scott M. Auerbach, "Kinetic Stability of Nitrogen-Substituted Sites in HY and Silicalite from First Principles," J. Catal. 270, 249-255 (2010).[PDF]
• Vishal Agarwal, George W. Huber, W. Curtis Conner, Jr. and Scott M. Auerbach, "DFT Study of Nitrided Zeolites: Mechanism of Nitrogen Substitution in HY and Silicalite," J. Catal. 269, 53-63 (2010). [PDF]
• Karl D. Hammond, Murad Gharibeh, Geoffrey A. Tompsett, Fulya Dogan, Autumn V. Brown, Clare P. Grey, Scott M. Auerbach, and W. Curtis Conner, Jr., "Optimizing the Synthesis of Nitrogen Substituted Zeolites," Chem. Mater. 22, 130-142 (2010). [PDF]
• Fulya Dogan, Karl D. Hammond, Geoffrey A. Tompsett, Huo Hua, W. Curtis Conner, Jr., Scott M. Auerbach and Clare P. Grey, "The Search for Microporous, Strongly Basic Catalysts: Experimental and Calculated 29Si NMR Spectra of Heavily Nitrogen-Doped Y Zeolites," J. Am. Chem. Soc. 131, 11062-11079 (2009).[PDF]
• Julian Santander, W. Curtis Conner, Jr., Herve Jobic and Scott M. Auerbach, "Simulating Microwave-Heated Open Systems: Tuning Competitive Sorption in Zeolites," J. Phys. Chem. B 113, 13776-13781 (2009). [PDF]
• Karl D. Hammond and Scott M. Auerbach, "Modeling the Structure and Spectroscopy of Alkaline Zeolites," in Silica and Silicates in Modern Catalysis, Ed. Istvan Halasz, Research Signpost (www.ressign.com), 29-48 (2010). [PDF]
• Murad Gharibeh, Geoffrey A. Tompsett, Fan Lu, Scott M. Auerbach, K. Sigrid Yngvesson and W. Curtis Conner, Jr., "Temperature Distributions within Zeolite Precursor Solutions in the Presence of Microwaves," J. Phys. Chem. B (cover feature) 113, 12506-12520 (2009).[PDF]
• Karl D. Hammond, Fulya Dogan, Geoffrey A. Tompsett, Vishal Agarwal, W. Curtis Conner, Jr., Clare P. Grey and Scott M. Auerbach, "Spectroscopic Signatures of Nitrogen-Substituted Zeolites," J. Am. Chem. Soc. Communications 130, 14912-14913 (2008). [PDF]
• Karl D. Hammond, Mei Hong, Geoffrey A. Tompsett, Scott M. Auerbach, John L. Falconer and W. Curtis Conner, Jr., "High-Resolution Physical Adsorption on Supported Borosilicate Zeolite Membranes," J. Membrane Sci. 325, 413-419 (2008). [PDF]
• N. Mohankumar and Scott M. Auerbach, "Some Comments on the Use of a Higher-Order Formula for Numerical Derivatives in Scientific Computing," Comput. Phys. Commun. 179, 773-776 (2008). [Preprint PDF]
• Andreas Schuring, Scott M. Auerbach and Siegfried Fritzsche, "A Simple Method for Sampling Partition Function Ratios," Chem. Phys. Lett. 450, 164-169 (2007). [PDF]
• Edward K. Nyutu, W. Curtis Conner, Scott M. Auerbach and Steven L. Suib, "Ultrasonic Nozzle Spray In-Situ Mixing and Microwave-Assisted Preparation of Nanocrystalline Spinel Metal Oxides: Nickel Ferrite and Zinc Aluminate," J. Phys. Chem. C 112, 1407-1414 (2008). [PDF]
• Usha Viswanathan, Leanna K. Toy, Justin T. Fermann, Scott M. Auerbach, Thom Vreven and Michael J. Frisch, "Modeling Proton Jumps in HY Zeolite: Effects of Acid Site Heterogeneity," J. Phys. Chem. C 111, 18341-18347 (2007). [PDF]
• Karl D. Hammond, Geoffrey A. Tompsett, Scott M. Auerbach and W. Curtis Conner, Jr., "Physical Adsorption Analysis of Intact Supported MFI Zeolite Membranes," Langmuir 23, 8371-8384 (2007). [PDF]
• Matthew H. Ford, Scott M. Auerbach and Peter A. Monson, "Further Studies of a Simple Atomistic Model of Silica: Thermodynamic Stability of Zeolite Frameworks as Silica Polymorphs," J. Chem. Phys. 126, 144701 (2007). [PDF]
• Karl D. Hammond, Geoffrey A. Tompsett, Scott M. Auerbach and W. Curtis Conner, Jr., "Apparatus for Measuring Physical Adsorption on Intact Supported Porous Membranes," J. Porous Mat. 14, 409-416 (2007). [PDF]
• N. Mohankumar and Scott M. Auerbach, "On Time-Step Bounds in Unitary Quantum Evolution Using the Lanczos Method," Comput. Phys. Commun. 175, 473-481 (2007). [PDF]
• Miguel Jorge, Scott M. Auerbacn and Peter A. Monson, "Modeling the Thermal Stability of Precursor Nanoparticles in Zeolite Synthesis," Mol. Phys. 104, 3513-3522 (2006). [PDF]
• Aldo F. Combariza, Ethan Sullivan and Scott M. Auerbach, "Simulating Non-Equilibrium Dynamics of Molecules Confined in Zeolite Nanopores: Effects of Implicit and Explicit Thermostats on Microwave Heated Fluids," Eur. Phys. J. Special Topics 141, 93-99 (2007). [Preprint]
• Herve Jobic, Harikrishnan Ramanan, Scott M. Auerbach, Michael Tsapatsis and Peter Fouquet, "Probing Cooperative Jump-Diffusion in Zeolites: Neutron Spin-Echo Measurements and Molecular Dynamics Simulations of Benzene in NaX," Microporous and Mesoporous Materials 90, 307-313 (2006). [PDF]
• Scott M. Auerbach, Matthew H. Ford and P. A. Monson, "New Insights into Zeolite Formation from Molecular Modeling," Curr. Opin. Colloid Inter. Sci. 10, 220-225 (2005). [PDF]
• Miguel Jorge, Scott M. Auerbach, Peter A. Monson, "Modeling Spontaneous Formation of Precursor Nanoparticles in Clear-Solution Zeolite Synthesis," J. Am. Chem. Soc. 127, 14388-14400 (2005).[PDF]
• Aldo F. Combariza, Ethan Sullivan, Scott M. Auerbach and Cristian Blanco, "Simulating the Relaxation Dynamics of Microwave Driven Zeolites," J. Phys. Chem. B 109, 18439-18444 (2005). [PDF]
• Justin T. Fermann, Teresa Moniz, Oliver Kiowski, Timothy J. McIntire, Scott M. Auerbach, Thom Vreven and Michael J. Frisch, "Modeling Proton Transfer in Zeolites: Convergence Behavior of Embedded and Constrained Cluster Calculations," J. Chem. Theory Comput. 1, 1232-1239 (2005). [PDF]
• Roope Astala, Scott M. Auerbach and Peter A. Monson, "Normal Mode Approach for Predicting the Mechanical Properties of Solids from First Principles: Application to Compressibility and Thermal Expansion of Zeolites," Phys. Rev. B 71, art. no. 014112 (2005). [PDF]
• Harikrishnan Ramanan, Michael Tsapatsis and Scott M. Auerbach, "Predicting Benzene Fluxes in NaX Membranes from Atomistic Simulations of Cooperative Diffusivities," J. Phys. Chem. B 108, 17179-17187 (2004). [PDF]
• Harikrishnan Ramanan, Michael Tsapatsis and Scott M. Auerbach, "Beyond Lattice Models of Activated Transport in Zeolites: High-temperature Molecular Dynamics of Self- and Cooperative-Diffusion of Benzene in NaX," J. Phys. Chem. B 108, 17171-17178 (2004). [PDF]
• Matthew H. Ford, Scott M. Auerbach and Peter A. Monson, "On the Mechanical Properties and Phase Behavior of Silica: A Simple Model Based on Low Coordination and Strong Association," J. Chem. Phys. 121, 8415-8422 (2004). [PDF]
• Andreas Schuring, Scott M. Auerbach, Siegfried Fritzsche and Reinhold Haberlandt, "Random Walk Treatment of Dumb-Bell Molecules in an LTA Zeolite and in Chabazite," Stud. Surf. Sci. Catal. 154, 2110-2117 (2004).[Preprint PDF]
• Roope Astala, Scott M. Auerbach and Peter A. Monson, "Density Functional Theory Study of Silica Zeolite Structures: Stabilities and Mechanical Properties of SOD, LTA, CHA, MOR and MFI," J. Phys. Chem. B 108, 9208-9215 (2004). [PDF]
• Cristian Blanco and Scott M. Auerbach, "Simulating Microwave-Heated Diffusion in Zeolite Nanopores," J. Comput. Theor. Nanosci. 1, 180-186 (2004).[Preprint PDF]
• N. Mohankumar and Scott M. Auerbach, "On the Use of Higher-Order Formulas for Numerical Derivatives in Scientific Computing," Comput. Phys. Commun. 161, 109-118 (2004). [PDF]
• Scott M. Auerbach, "Modeling Jump Diffusion in Zeolites: II. Applications," in NATO-ASI Series C: Fluid Transport in Nanopores, edited by J. Fraissard and W.C. Conner, Kluwer Academic Publishers, Dordrecht, The Netherlands, 535-551 (2006).* [PDF]
• Harikrishnan Ramanan and Scott M. Auerbach, "Modeling Jump Diffusion in Zeolites: I. Principles and Methods," in NATO-ASI Series C: Fluid Transport in Nanopores, edited by J. Fraissard and W.C. Conner, Kluwer Academic Publishers, Dordrecht, The Netherlands, 93-124 (2006).* [PDF]
• Roope Astala and Scott M. Auerbach, "The Properties of Methylene- and Amine-Substituted Zeolites from First Principles," J. Am. Chem. Soc. 126, 1843-1848 (2004). [PDF]
• Srinivas C. Turaga and Scott M. Auerbach, "Calculating Free Energies for Diffusion in Tight-Fitting Zeolite-Guest Systems: Local Normal-Mode Monte Carlo," J. Chem. Phys. 118, 6512-6517 (2003). [PDF]
• Cristian Blanco and Scott M. Auerbach, "Nonequilibrium Molecular Dynamics of Microwave-driven Zeolite-Guest Systems: Loading Dependence of Athermal Effects," J. Phys. Chem. B 107(22), 2490-2499 (2003). [Abstract and PDF]
• Jorg Karger, Sergey Vasenkov and Scott M. Auerbach, "Diffusion in Zeolites," in Handbook of Zeolite Science and Technology, Editors S. M. Auerbach, K. A. Carrado and P. K. Dutta, Marcel Dekker, Inc., New York, pp. 341-422 (2003). [Preprint PDF]
• Cristian Blanco and Scott M. Auerbach, "Microwave-Driven Zeolite-Guest Systems Show Athermal Effects from Non-Equilibrium Molecular Dynamics," J. Am. Chem. Soc. Communication 124(22), 6250-6251 (2002). [PDF]
• Andreas Schuring, Scott M. Auerbach, Siegfried Fritzsche and Reinhold Haberlandt, "On Entropic Barriers for Diffusion in Zeolites: A Molecular Dynamics Study," J. Chem. Phys. 116, 10890-10894 (2002). [PDF]
• Eugenio Jaramillo, Clare P. Grey and Scott M. Auerbach, "Molecular Dynamics Studies of Hydrofluorocarbons in Faujasite-type Zeolites: Modeling Guest-induced Cation Migration in Dry Zeolites," J. Phys. Chem. B 105, 12319-12329 (2001). [PDF]
• Justin T. Fermann and Scott M. Auerbach, "Reaction Dynamics in Acidic Zeolites: Room Temperature Tunneling Effects," in Zeolites and Mesoporous Materials at the Dawn of the 21^st Century: Proceedings of the 13^th International Zeolite Conference, A. Galarneau, F. Di Renzo, F. Fajula and J. Vedrine (editors), Stud. Surf. Sci. Catal. 135, Elsevier, Amsterdam, 2001. [PDF]
• Kwang H. Lim, Fabien Jousse, Scott M. Auerbach and Clare P. Grey, "Double Resonance NMR and Molecular Simulations of Hydrofluorocarbon Binding on Faujasite Zeolites NaX and NaY: The Importance of Hydrogen Bonding in Controlling Adsorption Geometries," J. Phys. Chem. B 105, 9918-9929 (2001). [PDF]
• Scott M. Auerbach, Fabien Jousse and Daniel P. Vercauteren, "Dynamics of Sorbed Molecules in Zeolites," in Computer Modelling of Microporous and Mesoporous Materials," edited by C. R. A. Catlow, R. A. van Santen and B. Smit, Elsevier, Amsterdam, pp. 49-108 (2004).* [Preprint PDF]
• Scott M. Auerbach, "Changing Chemistry's Hidden Curriculum," Chemical & Engineering News, March 26, 2001, 214.* [PDF]
• Justin T. Fermann and Scott M. Auerbach, "Modeling Proton Mobility in Acidic Zeolite Clusters: III. A Sudden Approximation via Semiclassical Rate Theory," J. Phys. Chem. A 105, 2879-2884 (2001). [PDF]
• Peter H. Nelson, Michael Tsapatsis and Scott M. Auerbach, "Modeling Permeation Through Anisotropic Zeolite Membranes with Nanoscopic Defects," J. Membrane Sci. 184(2), 245-255 (2001). [PDF]
• Cristian Blanco, Chandra Saravanan, Melissa Allen and Scott M. Auerbach, "Modeling Benzene Orientational Randomization in Na-Y Zeolite at Finite Loadings with Kinetic Monte Carlo and Master Equation Methods," J. Chem. Phys. 113, 9778-9787 (2000). [PDF]
• Fabien Jousse, Daniel P. Vercauteren and Scott M. Auerbach, "How Does Benzene in Na-Y Couple to Zeolite Framework Vibrations," J. Phys. Chem. B 104, 8768-8778 (2000). [PDF]
• Ilija Dukovski, Jon Machta, Chandra Saravanan and Scott M. Auerbach, "Cluster Monte Carlo Simulations of Phase Transitions and Critical Phenomena in Zeolites," J. Chem. Phys. 113, 3697-3703 (2000). [PDF]
• Fabien Jousse, Scott M. Auerbach, Herve Jobic and Daniel P. Vercauteren, "Simulations of Low-frequency Vibrations of Adsorbed Molecules in Zeolites," J. Phys. IV France 10, 147-150 (2000). [Reprint Request]
• Scott M. Auerbach, "Theory and Simulation of Jump Dynamics, Diffusion and Phase Equilibrium in Nanopores," invited by International Reviews in Phys. Chem. 19(12), 155-198 (2000).* [Preprint PDF]
• Justin T. Fermann and Scott M. Auerbach, "Modeling Proton Mobility in Acidic Zeolite Clusters: II. Room Temperature Tunneling Effects from Semiclassical Rate Theory," J. Chem. Phys. 112, 6787-6794 (2000). [PDF]
• Justin T. Fermann, Cristian Blanco and Scott M. Auerbach, "Modeling Proton Mobility in Acidic Zeolite Clusters: I. Convergence of Transition State Parameters from Quantum Chemistry," J. Chem. Phys. 112, 6779-6786 (2000). [PDF]
• Fabien Jousse, Scott M. Auerbach and Daniel P. Vercauteren, "Adsorption Sites and Diffusion Rates of Benzene in HY by Forcefield-Based Simulations," J. Phys. Chem. B 104, 2360-2370 (2000). [PDF]
• Fabien Jousse, Scott M. Auerbach and Daniel P. Vercauteren, "Correlation Effects in Molecular Diffusion in Zeolites at Infinite Dilution," J. Chem. Phys. 112, 1531-1540 (2000). [PDF]
• Eugenio Jaramillo and Scott M. Auerbach, "New Forcefield for Na Cations in Faujasite-type Zeolites," J. Phys. Chem. B 103, 9589-9594 (1999). [PDF]
• Amy H. Roy, Rachel R. Broudy, Scott M. Auerbach and William J. Vining, "Teaching Materials that Matter: An Interactive, Multi-media Module on Zeolites in General Chemistry," Chemical Educator 4(3), 1-14 (1999). [PDF]
• Chandra Saravanan and Scott M. Auerbach, "Theory and Simulation of Cohesive Diffusion in Nanopores: Transport in Subcritical and Supercritical Regimes," J. Chem. Phys. 110, 11000-11010 (1999). [PDF]
• Peter H. Nelson and Scott M. Auerbach, "Self Diffusion in Single-File Zeolite Membranes is Fickian at Long Times," J. Chem. Phys. 110, 9235-9243 (1999). [PDF]
• Peter H. Nelson and Scott M. Auerbach, "Modeling Tracer Counter-Permeation through Anisotropic Zeolite Membranes: From Mean Field Theory to Single File Diffusion," invited by Chem. Eng. J. 74, 43-56 (1999). [Reprint Request]
• Chandra Saravanan, Fabien Jousse and Scott M. Auerbach, "Kinetic Theory and Transition State Simulation of Dynamics in Zeolites," in Transition State Modeling for Catalysis, edited by Donald G. Truhlar and Keiji Morokuma, ACS Symp. Ser. 721, 296-306 (1999). [Reprint Request]
• Scott M. Auerbach, Chandra Saravanan and Fabien Jousse, "Modeling Benzene Diffusion in Na-X and Na-Y Zeolites at Finite Loadings," in Proceedings of the 12th International Zeolite Conference, vol. I, edited by M. M. J. Treacy, B. Marcus, J.  B. Higgins and M. E. Bisher (Materials Research Society: Warrendale, PA, 1999) pp. 357-362. [Reprint Request]
• Daniel E. Favre, Dieter J. Schaefer, Scott M. Auerbach and Bradley F. Chmelka, "Direct Measurement of Intercage Hopping in Strongly Adsorbing Guest-Zeolite Systems," Phys. Rev. Lett. 81, 5852-5855 (1998). [PDF]
• Chandra Saravanan and Scott M. Auerbach, "Simulations of High T_c Vapor-Liquid Phase Transitions in Nanoporous Materials," J. Chem. Phys. 109, 8755-8758 (1998). [PDF]
• Fabien Jousse, Scott M. Auerbach and Daniel P. Vercauteren, "Capturing the Concentration Dependence of Trans-2-butene Diffusion in Silicalite-2 with a Jump Diffusion Model," J. Phys. Chem. B 102, 6507-6514 (1998). [PDF]
• Chandra Saravanan, Fabien Jousse and Scott M. Auerbach, "Ising Model of Diffusion in Molecular Sieves," Phys. Rev. Lett. 80, 5754-5757 (1998). [PDF]
• Chandra Saravanan, Fabien Jousse and Scott M. Auerbach, "Modeling the Concentration Dependence of Diffusion in Zeolites: III. Testing Mean Field Theory for Benzene in Na-Y with Simulation," J. Chem. Phys. 108, 2162-2169 (1998). [PDF]
• Fabien Jousse and Scott M. Auerbach, "Activated Diffusion of Benzene in Na-Y: Rate Constants from Transition State Theory with Dynamical Corrections," J. Chem. Phys. 107, 9629-9639 (1997). [PDF]
• Chandra Saravanan and Scott M. Auerbach, "Modeling the Concentration Dependence of Diffusion in Zeolites: II. Kinetic Monte Carlo Simulations of Benzene in Na-Y," J. Chem. Phys. 107, 8132-8137 (1997). [PDF]
• Chandra Saravanan and Scott M. Auerbach, "Modeling the Concentration Dependence of Diffusion in Zeolites: I. Analytical Theory for Benzene in Na-Y," J. Chem. Phys. 107, 8120-8131 (1997). [PDF]
• Scott M. Auerbach, "Analytical theory of benzene diffusion in Na-Y zeolite," J. Chem. Phys. 106, 7810-7815 (1997). [PDF]
• Scott M. Auerbach and Horia I. Metiu, "Modeling orientational randomization in zeolites: A new probe of intracage motion, diffusion and cation disorder," J. Chem. Phys. 106, 2893-2905 (1997). [PDF]
• Scott M. Auerbach and Horia I. Metiu, "Diffusion in zeolites via cage-to-cage kinetics: Modeling benzene diffusion in Na-Y," J. Chem. Phys. 105, 3753-3760 (1996). [PDF]
• Scott M. Auerbach, Lucy M. Bull, Neil J. Henson, Horia I. Metiu, and Anthony K. Cheetham, "Behavior of benzene in Na-X and Na-Y zeolites: A comparative study by ²H NMR and molecular mechanics," J. Phys. Chem. 100, 5923-5930 (1996). [PDF]
• Scott M. Auerbach, Neil J. Henson, Anthony K. Cheetham, and Horia I. Metiu, "Transport theory for cationic zeolites: Diffusion of benzene in Na-Y," J. Phys. Chem. 99, 10600-10608 (1995). [PDF]
• Scott M. Auerbach and William H. Miller, "Efficient polynomial expansion of the scattering Green's function: Application to the D+H₂ (n=1) rate constant," J. Chem. Phys. 100, 1103-1112 (1994). [PDF]
• Scott M. Auerbach and Claude Leforestier, "A new computational algorithm for Green's functions: Fourier transform of the Newton polynomial expansion," Comput. Phys. Commun. 78, 55-66 (1993). [Reprint Request]
• Scott M. Auerbach and William H. Miller, "Quantum mechanical reaction probabilities with a power series Green's function," J. Chem. Phys. 98, 6917-6928 (1993). [PDF]
• Scott M. Auerbach, John Z. H. Zhang, and William H. Miller, "Comparison of quantum scattering calculations for the reaction H+H₂ (para) -> H+H₂ (ortho) using the LSTH and the DMBE potentials," J. Chem. Soc., Faraday Trans. 86, 1701-1704 (1990). [Reprint Request]
• Scott M. Auerbach and Wise Young, "Total phosphate determination in brain tissue: A method for regional determination ot total phosphate in rat brain," CNS Trauma 4, 53-61 (1987). [Reprint Request]

Updated September 2020