Publications
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1. "Sink Flows of
Viscoelastic Fluids", with A.B. Metzner, J. Rheo1., 30,
29 (1986).
2. "C02
Absorption in Aqueous Solutions of Sterically Hindered Amines ",
with G. Astarita and K.B. Bischoff, Chem. Eng Sci., 41,
997 (1986).
3. "Boundary Layer
Analysis for the Modeling of Non-Catalytic Gas-Solid Reactions",
with G. Astarita, I.E.C. Research, 26, 972 (1987).
4. "A Molecular Orbital
Approach to Substituent Effects in Amine - CO2
Interactions", with G. Astarita et al., J. Am. Chem. Soc.,
110, 6947 (1988).
5. "A Molecular Orbital
Study of the Interactions of Acrylic Polymers with Aluminum:
Implications for Adhesion", with H.T. Davis, M. Tirrell, J.
Polym. Sci.: Polym. Chem. Ed, 28, 3185 (1990).
6. "Energetics and Near -
Surface Structure at Polymer - Metal Interfaces", with J.S. Shaffer,
Polymer Preprints, 31, 546 (1990).
7. "Effect of Silicate
Ratio on the Distribution of Silicate and Aluminosilicate Anions in
TPA Aluminosilicate Solutions", with R.F. Mortlock et al., J.
Phys. Chem., 95, 4501 (1991).
8. "The Nature of the
Interactions of poly (methyl methacrylate) Oligomers with an
Aluminum Surface", with J. S. Shaffer et al., J. Chem. Phys.
95, 8616 (1991).
9. "On the Existence of
Non-Equilibrium, Glass-Like Structures at Strongly Interacting
Polymer‑Solid Interfaces", with J.S. Shaffer, P.M. Adriani,
Macromolecules, 24, 5226 (1991).
10. "Effects of Solvent
Polarity and Temperature on the Conformational Statistics of a
Simple Macrocyclic Polyether", with Y.L. Ha, J. Phys. Chem.,
95, 10781 (1991).
11. "The Effects of Local
Structural Relaxation on Aluminum Siting in H‑ZSM‑5", with S.R.
Lonsinger et al., Catalysis Letters, 11, 209 (1991).
12. "Progress and Future
Directions in the Theory of Strongly Interacting Polymer/Solid
Interfaces", Proceedings of the First International Conference on
Polymer/Solid Interfaces, page 3, I.O.P. Publishing Ltd.,
Bristol, U.K. (1992).
13. "Segment Level
Chemistry and Chain Conformation in the Reactive Adsorption of PMMA
on Aluminum Oxide Surfaces", with K. Konstandinidis et al.,
Langmuir, 8, 1307 (1992).
14. "Structure and Dynamics
at Polymer/Metal Interfaces", with P.M. Adriani, J.S. Shaffer,
Polymer Preprints, 33, 613 (1992).
15. "Glassy Relaxation at
Polymer ‑ Solid Interfaces", with P.M. Adriani, Macromolecules,
25, 2470 (1992).
16. "The Nature of the
Interactions of Ammonium Cations with 18‑Crown‑6", with Y.L. Ha,
J. Phys. Chem., 96, 6410 (1992).
17. "Dynamics of Relaxation
at Strongly Interacting Polymer‑ Solid Interfaces: Effects of Chain
Architecture", with P.M. Adriani, J. Chem. Phys., 98,
4263 (1993).
18. "Dynamics of PMMA
Chains Adsorbed on Aluminum Surfaces" with J.S. Shaffer,
Macromolecules, 26, 1120 (1993).
19. "Electronic and Structural
Features of the Acid Site in H‑ZSM‑5", with S.J. Cook et al., J.
Phys. Chem., 97, 6679 (1993).
20. "Complexation of
Ammonium Cations with 18‑Crown‑6: Simulations Using Proper
Potentials", with Y.L. Ha, J. Phys. Chem., 97, 11291
(1993).
21. "Diffusion of Ionic
Penetrants In Charged Disordered Media", with D. Bratko, David
Chandler, J. Chem. Phys., 100, 1528 (1994).
22. "Characterization of
Crown Ethers as Macrocyclic Elements for Rotaxane Preparation: A
Monte - Carlo Simulation", with Y.L. Ha, Chem. Eng Sci.,
49, 2859 (1994).
23. "Solvation of Simple
Crown Ethers using the XRISM method", with Y.L. Ha, J. Phys.
Chem., 98, 11193 (1994).
24. "Surface-Induced
Ordering for Adsorbed Random Block Copolymers", with L. Gutman,
J. Chem. Phys., 101, 10074 (1994).
25. "Elastic Constants for
Random Block Copolymers in the Strong Segregation Limit: Effects of
Sequence Distribution", with G.H. Fredrickson, Macromolecules,
27, 7079 (1994).
26. "Electronic Structure
Calculations for Ammonia Adsorption in H-ZSM-5", with A. Kyrlidis,
A.T. Bell, S.J. Cook, J. Phys. Chem., 99, 1505 (1995).
27. "Polyelectrolyte
Configuration in Disordered Media", with D. Bratko, Phys. Rev. E.,
51, 5805 (1995).
28. "Phase Behavior of
Random Copolymers in Quenched Random Media", with E.I. Shakhnovich,
J. Chem. Phys., 103, 10751 (1995).
29. "A Field Theory for
Random Copolymers Near Solid Surfaces: Analysis of Interfacial
Chain Organization and Adsorption-Desorption Phase Diagram", with L.
Gutman, J. Chem. Phys., 103, 10733 (1995).
30. "Schrodinger Equations
and Diffusion Theory by M. Nagasawa", AIChE Journal, 41,
2665 (1995).
31. "Polymer Adsorption",
with M. Tirrell, feature article in Special issue of the MRS
Bulletin on Polymer Surfaces and Interfaces, 21, 28
(1996).
32. "Frozen Phases of
Random Heteropolymers in Disordered Media", with D. Bratko, E.I.
Shakhnovich, Phys. Rev. Letts., 76, 1844 (1996).
33. "A Numerical Study of
Polyampholyte Configuration", with D. Bratko, J. Phys. Chem.,
100, 1164 (1996).
34. "Local Spin-Density
Functional Theory Study of Copper Ion-Exchanged ZSM-5", with B.L.
Trout, A.T. Bell, J. Phys. Chem., 100, 4173 (1996).
35. "Sequence Fluctuation
Dependent Adsorption-Depletion Transition for Random Heteropolymers",
with L. Gutman, J. Chem. Phys., 104, 7306 (1996).
36. "Morton M. Denn -
Teacher and Scholar", with A.B. Metzner, T.W.F. Russell, Chem.
Eng. Educ.,
30, 88 (1996).
37. "Ion-Ion Correlations
in Quenched Disordered Media", with D. Bratko, J. Chem. Phys.,
104, 7700 (1996).
38. “Adsorption / Freezing
Transition for Random Heteropolymers Near Disordered 2-D Manifolds
Due to Pattern Matching", with S. Srebnik, E.I. Shakhnovich,
Phys. Rev. Letts, 77, 3157 (1996).
39. “Exotic Surface
Transitions of Random Heteropolymers Near Smooth Surfaces”, with L.
Gutman, J. Chem. Phys., 105, 7842 (1996).
40. “Analysis of the Thermochemistry of NOx
Decomposition Over Cu-ZSM-5 Based on Quantum Chemical and
Statistical Mechanical Calculations”, with B.L. Trout, A.T.
Bell, J. Phys. Chem.,
100, 17582 (1996).
41. “The Structure of a
Random Heteropolymer in a Disordered Medium: Ensemble Growth
Simulation”, with D. Bratko, E.I. Shakhnovich, J. Chem. Phys.,
106, 1264 (1997).
42.
“Diffusion and Reaction
in ZSM-5 Studied by Dynamic Monte Carlo", with B.L. Trout, A.T.
Bell, Chem. Eng.
Sci., 52 , 2265
(1997).
43.
“Recognition Between Random Heteropolymers and Multifunctional
Disordered Surfaces", with E.I. Shakhnovich and D. Bratko, Chem.
Phys. Lett., 280, 46 (1997).
44.
“Density Functional Theory Calculations of the Effects of Local
Composition and Defect Structure on the Proton Affinity of H-ZSM-5”,
with N. Gonzales, A.T. Bell, J. Phys. Chem. B., 101,
10058 (1997).
45.
“Giovanni Astarita”, with T.W.F. Russell, A. B. Metzner, Physics
Today 50, 84 (1997).
46. “Polymer Adsorption on Disordered Substrates”, with E.I. Shakhnovich, Phys. Rev. Lett. 79, 4931(1997).
47.
“A Simple Theory and
Monte-Carlo Simulations for Recognition Between Random Heteropolymers and Disordered Surfaces”, with D. Bratko, J.
Chem. Phys., 108, 1676 (1998).
48.
“Freezing of Compact
Random Heteropolymers with Correlated Sequence Fluctuations”, with
E. I. Shakhnovich, V. S. Pande, J. Chem. Phys., 108,
1683 (1998).
49.
“A Density Functional
Theory Study of the Effects of Metal Cations on the Bronsted Acidity
of H-ZSM-5”, with N. O. Gonzales, A. T. Bell, Catalysis Letters,
50, 135 (1998).
50.
“Adsorption of Random Heteropolymers on Disordered Surfaces”, with D. Bratko, E. I.
Shakhnovich, Theor. and Comp. Polym. Sci., 8, 113
(1998).
51. “Effect of Topology and
Molecular Occupancy on Self-Diffusion in Lattice Models of Zeolites”,
with M.O. Coppens, A.T. Bell, Chem.
Eng. Sci.,
53, 2053 (1998).
52.
“A Density Functional
Theory Study of the Interactions of H2O with H-ZSM-5,
Cu-ZSM-5, and Co-ZSM-5”, with M.J. Rice, A.T. Bell, J. Phys.
Chem., 102, 7498 (1998).
53. “Random Heteropolymer
Adsorption on Disordered Multifunctional Surfaces: Effect of
Specific Intersegment Interactions”, with S. Srebnik, D. Bratko,
J. Chem. Phys., 109, 6415 (1998).
54. “Adhesion Promotion at
a Homopolymer-Solid Interface Using Random Heteropolymers”, with R.E.
Simmons, J. Chem. Phys., 109, 8667 (1998).
55. “Applications of
Density Functional Theory to Study the Physical and Chemical
Properties of Transition Metal Cation-Exchanged Zeolites”, with M.J.
Rice, N.O. Gonzales, A.T. Bell, Proc. of 12th
International Zeolite Conference, 1, 393-400 (1999).
56.
“Microphase Ordering in
Melts of Randomly Grafted Copolymers”, with S. Qi, et al.,
Phys. Rev. Lett., 82, 2896 (1999).
57. “Dynamic Monte-Carlo
and Mean-field Study of the Effect of Strong Adsorption Sites on
Self-Diffusion in Zeolites”, with M.-O. Coppens, A.T. Bell, Chem.
Eng. Sci.,
54,
3455 (1999).
58.
“Behavior of a Random Heteropolymer in Mixed Solvents”, J. Chem. Phys. 111,
5232 (1999).
59.
“Al Next Nearest
Neighbor, Ring Occupation, and Proximity Statistics in ZSM-5”, with M. J. Rice, A. T. Bell,
J.Catal., 186, 222 (1999).
60. “A Density Functional
Theory Study of Hydrogen Recombination and Hydrogen-Deuterium
Exchange on Ga/H-ZSM-5”, with N. O. Gonzales, A. T. Bell,
Topics in Catalysis, 9, 207 (1999).
61.
“Simulation of Biomimetic Recognition Between Polymers and Surfaces”, with A. Golumbfskie and V. Pande, Featured Article, Proc. Natl. Acad. Sci.,
96, 11707 (1999).
62. “Design and
Synthesis of Materials with Precise Macroscopic Properties -
Theoretical and Computational Approaches to Assist Rational Design:
Biomimetic Recognition and Controlling Self-Assembly Processes by
Tuning Polymer Architecture”, Frontiers of Engineering,
(1999).
63.
“Density
Functional Theory Calculations of the Oxidative Dehydrogenation of
Propane on the (010) Surface of V2O5”, with F. Gilardoni, A.T. Bell,
and P. Boulet, J. Phys. Chem. B., 104, 12250 (2000).
64.
“Theoretical Studies of the Coordination and Stability of Divalent Cations in ZSM-5”, with M.J. Rice and A.T. Bell, J. Phys. Chem B,
104, 9987 (2000).
65.
“Site Availability and Competitive Siting of Divalent Metal Cations
in ZSM-5”, with M.J. Rice and A.T. Bell, J. Catal , 194,
278 (2000).
66.
“Density Functional Theory Study of Proton Mobility in Zeolites:
Proton Migration and Hydrogen Exchange in ZSM-5”, with J.A. Ryder
and A.T. Bell, J. Phys. Chem. B., 104, 6998 (2000).
67.
“Theoretical Study of Polymeric Mixtures with Different Sequence
Statistics: I. Ising class, Linear Random Copolymers with Different
Statistical Sequences and Ternary Blends of Linear Random Copolymers
with Homopolymers”, with S.Y. Qi, J. Chem. Phys., 112,
1598 (2000).
68.
“Theoretical Study of
Polymeric Mixtures with Different Sequence Statistics: II. Brazovskii Class, Linear Random Copolymers with Diblock
Copolymers”, with S.Y. Qi, J. Chem. Phys., 112, 1598
(2000).
69.
“Disordered Heteropolymers:
Models for Biomimetic Polymers and Polymers with Frustrating
Quenched Disorder”, Physics Reports, 342, 1 (2000).
70.
"Origin of Nanomechanical Cantilever
Motion Generated from Biomolecular Interactions", G. Wu, et al.,
Proc. Natl. Acad. Sci., 98,
1560
(2001).
71.
"Polymer Adsorption Driven Self-Assembly of Nanostructures", with A.J. Golumbfskie, Ann. Rev. Phys. Chem., 52, 537-573
(2001).
72.
"Synaptic Pattern Formation During Cellular Recognition", with S.Y.
Qi et al., Proc. Natl. Acad. Sci., 98, 6548 (2001).
73.
"Microphase
segregation in Molten Randomly Grafted Copolymers", S.Y. Qi and N.
Balsara, J. Chem. Phys., 115, 3387 (2001).
74.
"The Phase Diagram of Molten Randomly Grafted Copolymers",
with S.Y. Qi, J. Chem. Phys., 115, 3401 (2001).
75.
"Molecular Architecture can
Control Surfactant Properties of Macromolecules", with A. Kreig,
et al., J. Chem. Phys., 115, 6243 (2001).
76.
“Immunological Synapse Formation: Physical Chemistry
Meets Cell Biology”, Science STKE PE10 (2002).
77.
“Lighting up TCR Takes
Advantage of Serial Triggering”, Nature Immunology, 3,
895 (2002).
78.
“Correlation of a
Dynamic Model for Synapse Formation with Effector Functions: Two
Roads to Synapse Formation”, with S.J. Lee et al., Trends
in Immunology, 23 , 492 (2002).
79. “The Synapse Assembly
Model”, with S.J. Lee et al., Trends in Immunology, 23
, 500 (2002).
80.
“Density Functional
Study of Nitrous Oxide Decomposition over Fe and Co-ZSM-5”, with J.
Ryder and A.T. Bell, J. Phys. Chem., 100, 4173
(2002).
81.
“Nanomechanical Forces
Generated by Surface Grafted DNA”, with M.F. Hagan and A. Majumdar,
J. Phys. Chem. B, 106, 10163 (2002).
82.
“Thermodynamics and Phase
Behavior of Block Copolymer/Homopolymer Blends”,with Attractive
and Repulsive Interactions”, with J.H. Lee et al., Macromolecules,
35, 7748 (2002).
83.
“Analysis of Pattern
Formation and Phase Separation in the Immunological Synapse”, with
Y. Hori and S. Raychaudhuri, J. Chem. Phys., 117, 9491
(2002).
84.
“Sequence Dependence of
Polymer Dynamics in Disordered Media”, with S.J. Lee, J. Chem.
Phys., in press (2002).
85.
“Low TCR Expression
Contributes to Dynamic Multifocal Synapses in Thymocytes”, with S.J.
Lee, Yuko Hori, Proc. Natl. Acad. Sci., in press
(2003).
86.
“Biasing a Transition State Search
to locate multiple reaction pathways”, with B. Peters et al., J. Chem. Phys.,
118, 9533 (2003).
87.
“Decoding Communications Between
Cells in the Immune System Using Principles of Chemical Engineering”,
AIChE J. , 49, 1614 (2003).
88.
“In Silico Models in Molecular and
Cellular Immunology: Successes, Promises, and Challenges”,
Nature Immunology, 4, 933 (2003).
89.
“Macromolecules at Surfaces: Research Challenges and Opportunities
from Tribology to Biology”, with S. Granick et al., J. Polym.
Sci. Part B: Polym. Phys., 41, 2755 (2003).
90. “The Immunological Synapse
Balances T Cell Receptor Signaling and Degradation”, with K.H. Lee,
et al., Science,302, 1218 (2003).
91.
“An
Effective Membrane Model for the Immunological Synapse”, with S.
Raychaudhuri, M. Kardar, Phys. Rev. Lett., 91, 208101
(2003).
92.
“Density
Functional Theory Study of Benzene Oxidation over Fe-ZSM-5”,
with J. Ryder et al., J. Catalysis, in press (2003).
93.
“Atomistic
Simulation of Kinetic Pathways for DNA Unbinding and Hybridization”,
with M. Hagan et al., Proc. Natl. Acad. Sci., 100,
13922 (2003).
94.
“Hybridization Dynamics of Surface
Immobilized DNA”, with M. Hagan, J. Chem. Phys., 120,
4958 (2004).
94. “Phase Diagram of Randomly
Crosslinked Diblock Copolymers: The Origin of Solid-Solid Phase
Transitions”, with J. Das et al., Macromolecules, submitted
(2003).
95. “Density
Functional Theory Studies of the Direct Oxidation of Methane on a
Fe-Exchanged Zeolite”, with J. Ryder et al., J. Phys. Chem.,
in press (2004).
96.
“A Growing String Method for Determining Transition States:
Comparison to the Nudged Elastic Band and String Methods”, with B.
Peters et al., J. Chem. Phys., in press (2004).
97. “Lck Accumulation in the
Immunological Synapse: Implications for the Sensitivity of T Cells
to Antigen”, with Q. Li et al., Nature Immunol., submitted
(2004).
98. “Dipolar Interactions Could
Be Important for Raft Formation on Cell Membranes”, with J. Liu et
al., Phys. Rev. Lett., submitted (2004).
99. “Phase Diagram of Randomly
Crosslinked Diblock Copolymers: The Origin of Solid-Solid Phase
Transitions”, with J. Das et al., J. Chem. Phys., submitted
(2004).
100. “Signatures of the
Order-Disorder Transition in Copolymers with Quenched Sequence
Disorder”, with H.B. Eitouni et al., Phys. Rev. Lett.,
submitted (2004).
101. "Density
Functional Theory Investigations of the Direct Oxidation of Methane
on an Fe-Exchanged Zeolite", Liang, W. et al., J. Phys. Chem.
B, 108, 4362 (2004).
102. "Rate constants from
the reaction path Hamiltonian. II. Nonseperable semiclassical
transition state theory", Peters, B et al., J. Chem. Phys.,
121, 4461 (2004).
