Karl Freed Papers


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Polymer Melt Near a Solid Wall. P. K. Brazhnik, K. F. Freed, and H. Tang, J. Chem. Phys. 101, 9143 (1994).

Application of Complete Space Multi-reference Many-body Perturbation Theory to N2: Dependence on Reference Space and H0. J. P. Finley and K. F. Freed, J. Chem. Phys.102, 1306 (1995).

Ab Initio Computation of Semiempirical Pi-electron Methods. IV. True and Approximate Effective Hamiltonians for Hexatriene and Related Conjugated Polyenes. C. H. Martin and K. F. Freed, J. Phys. Chem. 99, 2701 (1995).

Generalizations of Huggins-Guggenheim-Miller Type Theories to Describe the Architecture of Branched Lattice Chains. K. W. Foreman and K. F. Freed, J. Chem. Phys. 102, 4663 (1995).

Modification of the Phase Stability of Polymer Blends by Diblock Copolymer Additives. J. Dudowicz, K. F. Freed, and J. F. Douglas, Macromolecules 28, 2276 (1995).

Building a Bridge between Ab Initio and Semiempirical Theories of Molecular Electronic Structure. K. F. Freed, in Structure and Dynamics of Atoms and Molecules: Conceptual Trends, Eds. J. L. Calais and E. Kryachko (Kluwer, Netherlands, 1995).

Multiexponential Approximations to the Torsional Time Correlation Function for One-dimensional Systems with Many Barriers. R. Pratolongo, A. Perico, K. F. Freed, and A. Szabo, J. Chem. Phys. 102, 4683 (1995).

Hyperbolic Tangent Variational Approximation for Interfacial Profiles of Binary Polymer Blends. M. Lifschitz, K. F. Freed, and H. Tang, J. Chem. Phys. 103, 3767 (1995).

Interrelation between Density Functional and Self-consistent Field Formulations for Inhomogeneous Polymer Systems. K. F. Freed, J. Chem. Phys. 103, 3230 (1995).

A Lattice Model Molecular Theory for the Properties of Polymer Blends. K. F. Freed and J. Dudowicz, Trends Polym. Sci. 3, 248 (1995).

Application of Multireference Perturbation Methods to Potential Energy Surfaces by Optimal Partitioning of H: Intruder States Avoidance and Convergence Enhancement. J. P. Finley, R. K. Chaudhuri, and K. F. Freed, J. Chem. Phys. 103, 4990 (1995).

Latice Cluster Theory for Phase Behavior of Rectangular Mesogens II: Nearest Neighbor Interactions, Phase Diagrams, and Competative Nematic Orderings. W. Li and K. F. Freed, J. Chem. Phys. 103, 5693 (1995).

Pressure Dependence of Polymer Fluids: Application of the Lattice Cluster Theory. J. Dudowicz and K. F. Freed, Macromolecules 28, 6625 (1995).

Extended Molecular Dynamics and Optimized Rouse-Zimm Model Studies of a Short Peptide: Various Friction Approximations. Y. Hu, K. Kostov, A. Perico, S. Smithline, and K. F. Freed, J. Chem. Phys. 103, 9091 (1995).

Theory for Long Time Polymer and Protein Dynamics: Basis Functions and time Correlation Functions. W. H. Tang, X.-Y. Chang, and K. F. Freed, J. Chem. Phys. 103, 9492 (1995).

Response to "Draining in Dilute Polymer Solutions and Renormalization." K. F. Freed and J. F. Douglas, Macromolecules 28, 8460 (1995).

Influence of Short Chain Branching on Miscibility of Binary Polymer Blends: Application to Polyolefin Mixtures. K. F. Freed and J. Dudowicz, Macromolecules 29, 625 (1996).

Theory for Long Time Polymer and Protein Dynamics: Tests for All-atom Models of Alkane Dynamics. X. Y. Chang and K. F. Freed, J. Chem. Phys. 104, 3092 (1996).

Ab Initio Study of Cis-butadiene Valence and Rydberg States using the Effective Valence Shell Hamiltonian method. S. Y. Lee and K. F. Freed, J. Chem. Phys. 104, 3260 (1996).

The Concentration Dependent Cooperative Friction Coefficient of Dilute Polymer Solutions at the Theta Point. B. J. Cherayil and K. F. Freed, J. Chem. Phys. 104, 5983 (1996).

Application of Graph Theory to the Statistical Thermodynamics of Lattice Polymers. I. Elements of Theory and Test for Dimers. O. D. Brazhnik and K. F. Freed, J. Chem. Phys. 105, 837 (1996).

Convergence Behavior of Multireference Perturbation Theory: Forced Degeneracy and Optimized Partitioning Applied to the Beryllium Atom. J. P. Finley, R. K. Chaudhuri, and K. F. Freed, Phys. Rev. A 54, 343 (1996).

Interfacial Behavior of Phase Separated Asymmetric Compressible Binary Polymer Blends. M. Lifschitz and K. F. Freed, J. Chem. Phys. 105, 1633 (1996).

Ab Initio Computation of Semiempirical Pi-electron methods. V Geometry Dependence of Pi-electron integrals. C. H. Martin and K. F. Freed, J. Chem. Phys. 105, 1437 (1996).

Extended Rotational Isomeric Model for Describing the Long Time Dynamics of Polymers. M. Guenza and K. F. Freed, J. Chem. Phys. 105, 3823 (1996).

Global Three-dimensional Potential Energy Surfaces of H2S from the Ab Initio Effective Valence Shell Hamiltonian Method. J. E. Stevens, R. K. Chaudhuri, and K. F. Freed, J. Chem. Phys. 105, 8754 (1996).

Molecular Origin of the Free Energy Dependence on the Monomer Sequence in Random Copolymer Systems. J. Dudowicz and K. F. Freed, Macromolecules 29, 7826 (1996).

Analytic theory of Surface Segregation in Compressible Polymer Blends. K. F. Freed, J. Chem. Phys. 105, 10572 (1996).

Molecular Modeling of Phase Behavior of Polymer Blends. K. F. Freed and J. Dudowicz, Macrom. Symp. 112, 17 (1966).

Mode Coupling Theory for Calculating the Memory Functions of Flexible Chain Molecules. Influence on the Long Time Dynamics of Oligioglycines. K. S. Kostov and K. F. Freed, J. Chem. Phys. 106, 771 (1997).

. Influence of Monomer Structure and Interaction Asymmetries on the Miscibility and Interfacial Properties of Polyolefin Blends. J. Dudowicz and K. F. Freed, Macromolecules 29, 8960 (1996).

Comparison of the Perturbative Convergence with Multireference Moller-Plesset, Epstein-Nesbet, Forced Degenerate and Optimized Zeroth Order Partitionings: The Excited BeH2 Surface. R. K. Chaudhuri, J. P. Finley, and K. F. Freed, J. Chem. Phys. 106, 4067 (1997).

Microscopic Parameters Influencing the Phase Separation in Compressible Binary Blends of Linear Semiflexible Polymers. K. W. Foreman and K. F. Freed, J. Chem. Phys. 106, 7422 (1997).

Modification of Continuum Chain Model of Surface Interacting Polymers to Describe the Crossover Behavior between Weak and Strong Adsorption. J. F. Douglas and K. F. Freed, Macromolecules 30, 1813 (1997).

Application of the Effective Valence Shell Hamiltonian Method to Accurate Estimation of Valence and Rydberg States Oscillator Strengths and Exictation Energies for Pi Electron Systems. R. K. Chaudhuri, A. Mudholkar, K. F. Freed, C. H. Martin, and H. Sun, J. Chem. Phys. 106, 9252 (1997).

Three-Dimensional Analytical Infinite Order Sudden Quantum Theory forTriatomic Indirect Photodissociation Processes. H. Grinberg, K. F. Freed, and C. J. Williams, J. Chem. Phys. 107, 1836 (1997).

Three-dimensional Infinite Order Sudden Quantum Theory for Indirect Photodissociation Processes. Application to the Photofragment Yield Spectrum of NOCl in the Region of the T1(13A'') -> S0(11A') Transition. Fragment Rotational Distributions and Thermal Averages. H. Grinberg, K. F. Freed, and C. J. Williams, J. Chem. Phys. 107, 1849 (1997).

Energetically Driven Asymmetries in Random Copolymer Miscibilities and Their Pressure Dependence, J. Dudowicz and K. F. Freed, Macromolecules 30, 5506 (1997).

Non-random Mixing in Polymer Blends: Implications for Phase Behavior. K. W. Foreman, K. F. Freed, and I M. Ngola, J. Chem. Phys. 107, 4688 (1997).

Surface Segregation in Polymer Blends. K. F. Freed, Polymer Preprints (Am. Chem. Soc., Div. Polym. Mat. Sci Engr.) 77, 638 (1997).

Comparison of High Order Perturbative Convergence of Multireference Perturbation Methods. Applicaion to Singlet States of CH2, R. K. Chaudhuri and K. F. Freed, J. Chem. Phys. 107, 6699 (1997).

Influence of Stiffness, Monomer Structure, and Energetic Asymmetries on Polymer Blend Miscibilities: Applications to Polyolefins, K. W. Foreman and K. F. Freed, Macromolecules 30, 7295 (1997).

Lattice Cluster Theory of Multicomponent Polymer Systems: Chain Semiflexibility and Specific Interactions. K. W. Foreman and K. F. Freed, Adv. Chem. Phys. 103, 335 (1998).

Application of the Effective Valence Shell Hamiltonian Method to Accurate Estimation of Oscillator Strengths and Excitation Energies of Mg-like Ions R. K.. Chaudhuri, B.P. Das, and K. F. Freed, J. Chem. Phys. 108, 2556 (1998).

Molecular Mechanisms for Disparate Miscibilities of Poly(propylene) and Head-to-Head Poly(propylene) with Other Polyolefins. K. F. Freed, J. Dudowicz and K. W. Foreman, J. Chem. Phys. 108, 7881 (1998).

Theory for the Nonequilibrium Dynamics of Flexible Chain Molecules: Relaxation to Equilibrium of Pentadecane from an All-trans Conformation. W. H. Tang.,K. S. Kostov, and K. F. Freed, J. Chem. Phys. 108, 8736 (1998).

Mode Coupling Theory for Calculating the Memory Functions of Flexible Polymers. Local Dynamics of Oligoglycines. K. S. Kostov and K. F. Freed, J. Chem. P hys. 108, 8277 (1998).

Dynamics of Linear and Branched Alkane Melts. Molecular Dynamics Test of Theory for Long Time Dynamics. K. S. Kostov, K. F. Freed, E. B. Webb, III, M. Mondello, and G. S. Grest, J. Chem. Phys. 108, 9155 (1998).

Molecular Influences on Miscibility Patterns in Random Copolymer/Homopolymer Binary Blends. J. Dudowicz and K. F. Freed, Macromolecules 31, 5094 (1998).

Molecular Factors Governing Miscibility of Polymer Blends. K. F. Freed, J. Dudowicz, and K. W. Foreman, Polym. Mat. Sci. Eng. 79, 68 (1998).

Molecular Modeling as an Aid to Controlling the Miscibility of Polymer Blends. K. F. Freed, J. Dudowicz, and K. W. Foreman, Polym. Mat. Sci. Eng. 79, 238 (1998).

Lattice Cluster Theory for Pedestrians: The Incompressible Limit and the Miscibility of Polyolefin Blends. K. F. Freed and J. Dudowicz, Macromolecules 31 , 6681 (1998).

Long Time Dynamics of Met-enkephalin: Comparison of Theory with Brownian Dynamics Simulations. K. S. Kostov and K. F. Freed, Biophys. J. 76, 149 (1999).

Evaluation of Analytic Molecular Orbital Derivatives and Gradients Using the Effective Valence Shell Hamiltonian Method. R. K. Chaudhuri, J. E. Stevens, a nd K. F. Freed, J. Chem. Phys. 109, 9685 (1998).

Pragmatic Analysis for the Range of Validity of the Lattice Cluster Theory. K. F. Freed and J. Dudowicz, J. Chem. Phys. 31, 6681 (1998).

Lattice Model of Living Polymerization. I: Basic thermodynamic Properties. J. Dudowicz, K. F. Freed, and J. F. Douglas, J. Chem. Phys. 111, 7116 (1999).

Lattice Cluster Theory for Pedestrians: Models for Random Copolymer Blends. K. F. Freed and J. Dudowicz, Macromol. Symp. (in press).

Molecular Factors Affecting the Miscibility Behavior of Cycloolefin Copolymers. C. Delfolie, L. C. Dickinson, K. F. Freed, J. Dudowicz, and W. J. MacKnight, Macromolecules 32, 7781 (1999).

Lattice Model of Living Polymerization. 2: Interplay between Polymerization and Phase Stability. J. Dudowicz, K. F. Freed, and J. F. Douglas, J. Chem. Phys. 112, 1002 (2000).

Thermodynamic Properties of Lattice Polymers: Monte Carlo Simulations and Mean Field Theories Theory. D Buta, K. F. Freed, and I. Szleifer, J. Chem. Phys. 112, 6040 (2000).

Polymer Melts and Polymer Solutions Near Patterned Surfaces. C. Seok, K. F. Freed, and I. Szleifer, J. Chem. Phys. 112, 6443 (2000).

Polymer Bends Near Patterned Surfaces. C. Seok, K. F. Freed, and I. Szleifer, J. Chem. Phys. 112, 6452 (2000).

Theoretical Studies on Excited States of a Phenolate Anion in the Environment of Photoactive Yellow Protein. Z. He, C. H. Martin, R. Birge, and K. F. Freed, J. Phys. Chem. A 104, 2939 (2000).

Lattice Cluster Theory for Pedestrians: II. Random Copolymer Systems. J. Dudowicz and K. F. Freed, Macromolecules 33, 3467-77 (2000).

Determination of Conformational Energy Differences of Propynlidyne Isomers Using the Effective Valence Shell Hamiltonian Method. R. K. Chaudhuri, S. Mazumder, and K. F. Freed, J. Chem. Phys. 112, 9301-9 (2000).

Lattice Model of Living Polymerization. III: Evidence for Particle Clustering from Phase Separation Properties and "Rounding" of the Dynamical Clustering Transition. J. Dudowicz, K. F. Freed, and J. F. Douglas, J. Chem. Phys. 113, 434-46 (2000).

Explanation for the Unusual Phase Behavior of Polystyrene-b-Poly(n-alkyl methacrylate) Diblock Copolymers: Specific Interactions. J. Dudowicz and K. F. Freed, Macromolecules 33, 5292-9 (2000).

Monte Carlo Test of the Lattice Cluster Theory: Thermodynamic Properties of Binary Polymer Blends. D. Buta, K. F. Freed, and I. Szleifer, J. Chem. Phys. 114, 1424 (2001).

Explanation for the Inversion of an UCST Phase Diagram to a LCST Phase Diagram in Binary Polybutadiene Blends. J. Dudowicz and K. F. Freed, Macromolecules 33, 9777 (2000).

The Improved Virtual Orbital-Complete Active Space Configuration Interaction Method, A "Packageable" Efficient Ab Initio Many-body Method for Describing Electronically Excited States, D. M. Potts, C. M. Taylor, R. K. Chaudhuri, and K. F. Freed, J. Chem. Phys. 114, 2592 (2001).

A Critical Comparison of Theoretical and Experimental Electronic Spectrum and Potential Energy Curves of HF Molecule and Its Positive and Negative Ions. R. K. Chaudhuri, K. F. Freed, S. A. Abrash, and D. M. Potts, THEOCHEM (in press).

Lattice Cluster Theory for Copolymer Blends: General Theory in the Incompressible System, Long Chain Limit. J. Dudowicz and K. F. Freed, Polish J. Chem. 75, 527 (2001).

Quantum Interference and Asymptotic Interactions in the Photodissociation of SH: Total Cross Section and Branching Ratios. S. Lee, H. Sun., B. Kim, and K. F. Freed, J. Chem. Phys.114, 5537 (2001).

Small Angle Neutron Scattering Studies of Polybutadiene/Polystyrene Blends as a Function of Pressure and Microstructure: Comparison of Experiment and Theory. H. Frielinghaus, D. Schwahn, J. Dudowicz, K. F. Freed, and K. W. Foreman, J. Chem. Phys. 114, 5016 (2001).

Thermodynamic regulation of actin polymerization. P. S. Niranjan, J. G. Forbes, S. C. Greer, J. Dudowicz, K. F. Freed, and J. F. Douglas, J. Chem. Phys. 114, 10573 (2001).

Excited and Ion States of Allene. R. K. Chaudhuri, K. F. Freed, and D. M. Potts, ACS Symposium Volume " Accurate description of low-lying electronic states and potential energy surfaces," Eds. M. R. Hoffmann, and K. Dyall, ACS Symp. Series 828, 154 (2002).

Small Angle Neutron Scattering Studies of a Polytadiene/Polystyrene Blend with Small Additions of Ortho-di-chloro-benzend in Varying Temperature and Pressure Fields. II: Phase Boundaries and Flory-Huggins Parameter. H. Frielinghaus, D. Schwahn, L. Willner, and K. F. Freed, J. Chem. Phys. 116, 2241 (2002)

Long Time Dynamics of Met-Enkephalin: Comparison of Explicit and Implicit Solvent Models. M. Y. Shen and K. F. Freed, Biophys. J. 22, 1791-1808 (2002).

A Comparison of Self-assembly in Lattice and off-lattice Model Amphiphile solutions. D. Bedrov, G. D. Smith, K. F. Freed, and J. Dudowicz, J. Chem. Phys. 116, 4765 (2002).

Beyond Flory-Huggins Theory: New Classes of Blend Miscibility Associated with Monomer Structural Asymmetry. J. Dudowicz, K. F. Freed, and J. F. Douglas, Phys. Rev. Lett. 88, 095503 (2002).

New patterns of Polymer Blend Miscibility Associated with Monomer Shape and Size asymmetry. J. Dudowicz, K. F. Freed, and J. F. Douglas, J. Chem. Phys. 116, 9983 (2002).

Liquid State Theory Derivation of Surface Accessible Solvation Potential Models for proteins. K. F. Freed, J. Chem. Phys. 116, 10475 (2002); also appearing in Virtual J. Biol. Phys. Res. June 1, 2002.

Lattice Polymers with Structured Monomers: A Monte Carlo Study of Thermodynamic Properties of Melts and Blends. D. Buta and K. F. Freed, J. Chem. Phys. 116, 10959 (2002).

All-atom Fast Protein Folding: The Villin Headpiece. M.-y. Shen and K. F. Freed, PROTEINS: Structure, Function and Genetics 49, 439-445 (2002).

Analytical Solution for Steady-state Populations in the Self-assembly of Microtubules from Nucleating Sites, K. F. Freed, Phys. Rev. E 66, 061916 (2002). Also appears in the Virtual J. Bio. Phys. Res. (Jan. 1, 2003).

Hydration Structure of Met-enkephalin: A Molecular Dynamics Study. J. Dudowicz, K. F. Freed, and M. Y. Shen, J. Chem. Phys. 118, 1989-95 (2003); also in Virtual J. Bio. Phys. Res., Jan. 15, 2003.

Large-scale Context in Protein Folding: Villin Headpiece. A Fernndez, M.-y. Shen, A. Colubri, T. R. Sosnick, R. S. Berry, and K. F. Freed, Biochemistry 42, 664-71 (2003).

Computer Simulation of Met-Enkephalin Using Explicit Atom and United Atom Potentitals: Similarities, Differences and Suggestions for Improvement. M. H. Zaman, M.-Y. Shen, R. S. Berry, and K. F. Freed, J. Phys. Chem. B 107, 1685-91(2003).

Long time dynamics of Met-enkephalin: Test of mode-coupling theory and implicit solvent models. M.-y. Shen and K. F. Freed, J. Chem. Phys. 118, 5143-56 (2003).

The Effective Valence Shell Hamiltonian for Spin-orbit Coupling. H. Sun and K. F. Freed 118, 8281-8289 (2003).

Folding and Misfolding of the Papillomavirus E6 Interacting Peptide E6ap. B. Cui, M.-y. Shen, and K. F. Freed, Proc. Natl. Acad. Sci. (US) 100, 7087 (2003).

Vector Properties of S(3P) and S(1D) in the Photodissociation of SH: Quantum Interference and Overlapping Resonances. S. Lee, H. Sun, B. Kim, and K. F. Freed, J. Chem. Phys. 116, 10656-10663 (2002).

The Polymerization of Actin: Thermodynamics near the Polymerization Line, P. S. Niranjan, P. B. Yim, J. G. Forbes, S. C. Greer, J. Dudowicz, K. F. Freed, and J. F. Douglas, J. Chem. Phys. 119, 4070-84 (2003).

Investigations into Sequence and Conformational Dependence of Backbone Entropy, Inter-Basin Dynamics and the Flory Isolated-Pair Hypothesis for Peptides, M. H. Zaman,, M.-Y. Shen, R. S. Berry, K. F. Freed, and T. R. Sosnick, J. Mol. Bio. 331, 693-711 (2003).

A Critical Analysis of the Ground and Excited States of Transition Metal Nitrides using Relativistic Effective Hamiltonian Method, R. K. Chaudhuri and K. F. Freed, J. Chem. Phys. 119, 5995-6002 (2003).

Influence of Monomer Molecular Structure on the Glass Transition in Polymers: I. Lattice Cluster Theory for the Configurational Entropy, K. F. Freed, J. Chem. Phys. 119, 5730-9 (2003); also in Virt. J. Biol. Phys. Res., Sept. 1 (2003).

Influence of Frequency Shifts on Electron Transfer Processes. K. F. Freed, J. Phys. Chem. B 107, 10341-3 (2003).

Lattice Model of Equilibrium Polymerization. IV. Influence of Activation, Chemical Initiation, Chain Scission and Fusion, and Chain Stiffness on Polymerization and Phase Separation. J. Dudowicz, K. F. Freed, and J. F. Douglas, J. Chem. Phys. 119, 12645-12666 (2003).

Flory-Huggins Model of Equilibrium Polymerization and Phase Separation in Stockmayer Fluid. J. Dudowicz, K. F. Freed, and J. F. Douglas, Phys. Rev. Lett. 92, 045502 (2004).

Mixtures of Lattice Polymers with Structured Monomers. D. Buta and K. F. Freed, J. Chem. Phys. 120, 6288-98 (2004).

Analytic Density Functional Self-consistent Field Theory of Diblock Copolymers near Patterned Surfaces, C. Seok, K. F. Freed, and I. Szleifer, J. Chem. Phys. 120, 7174-82 (2004).

Influence of Monomer Molecular Structure on the Miscibility of Polymer Blends. K. F. Freed and J. Dudowicz, Adv. Polym. Sci. 183, xxx (2005).

Electronic Structure of the Calcium Monohydroxide Radical. C. M. Taylor, R. K. Chaudhuri, and K. F. Freed, J. Chem. Phys. 122, 044317 1-17 (2005).

A Simpler Method for Faster Nonbonded Force Evaluations. M.-y. Shen, and K. F. Freed, J. Comput. Chem. 26, 691-8 (2005).

Comparison of Low-order Multireference Many-body Perturbation Theories. R. K. Chaudhuri, K. F. Freed, G. Hose, P. Piecuch, K. Kowalski, M. Wloch, S. Chattopadhyay, D Mukherjee, Z. Rolik, A. Szabados, G. Toth, and P. R. Surjan, J. Chem. Phys. 112, 134105 1-9 (2005).

Generation of Potential Energy Curves for the X1Sigmag+, B1Δg+, and B’1Σg+ States of C2 Using the Effective Valence Shell Hamiltonian Method. R. K. Chaudhuri and K. F. Freed, J. Chem. Phys. 122, 154310 1-5 (2005).

Quadratic Pade Approximants and the Intruder State Problem of Multireference Perturbation Methods. T. Perrine, R. K. Chaudhuri, and K. F. Freed, Int. J. Quantum Chem. 105, 18-33 (2005).

Relativistic Effective Valence Shell Hamiltonian Method: Excitation and Ionization Energies of Heavy Metal Atoms. R. K. Chaudhuri and K. F. Freed, J. Chem. Phys. 122, 20411 1-6 (2005).

Helix, Sheet, and Polyproline II Frequencies and Strong Nearest Neighbor Effects in a Restricted Coil Library. A. Jha, A. Colubri, M. H. Zaman, S. Koide, T. R. Sosnick, and K. F. Freed, Biochemistry 44, 9691-9702 (2005).

The Glass Transition Temperature of Polymer Melts. J. Dudowicz, K. F. Freed, and J. F. Douglas, J. Phys. Chem. B 109, 21285-92 (2005).

Direct Computation of Characteristic Temperatures and Relaxation Times for Glass-Forming Polymer Liquids. J. Dudowicz, K. F. Freed, and J. F. Douglas, J. Chem. Phys. 123, 111102 1-4 (2005).

Statistical Coil Model of the Unfolded State: Resolving the Reconciliation Problem. A Jha, A. Colubri, K. F. Freed, and T. R. Sosnick, Proc. Natl. Acad. Sci. (US) 102, 13099-104 (2005).

Fragility of Glass-forming Polymer Liquids. J. Dudowicz, K. F. Freed, and J. F. Douglas, J. Phys. Chem. B 109, 21350-6 (2005).

Compressible Models of Equilibrium Polymerization. M. N. Artyomov and K. F. Freed, J. Chem. Phys. 123, 194906 1-13 (2005).

Entropy Theory of Polymer Glass-Formation: I. General Formulation. J. Dudowicz, K. F. Freed, and J. F. Douglas, J. Chem. Phys. 124, 064901 1-14 (2006).

Lattice Model of Equilibrium Polymerization. V. Scattering Properties and the Width of the Critical Regime for Phase Separation. K. Rah, K. F. Freed, J. Dudowicz, and J. F. Douglas, J. Chem. Phys. 124, 144906 (2006); also appears in Virt. J. Nanoscale Sci. Techn. Apr. 26 (2006).

Ab initio Description of the Ground and Excited States of Cyanogen Isomers, R. K. Chaudhuri, S. L.N.G. Krishnamachari, K. F. Freed, J. Mol. Spectr. THEOCHEM 768, 119-26 (2006).

The Consensus Folding Transition State of Acyl Phosphatase Discerned Using ψ-analysis. A. Pandit, A. Jha, K. F Freed, and T. R. Sosnick, J. Mol. Biol. 361, 755-70 (2006).

Generalized Entropy Theory of Polymer Glass-Formation. J. Dudowicz, K. F. Freed, and J. F. Douglas, Adv. Chem. Phys. (in press).

Minimalist representations and the importance of nearest neighbor effects in protein folding simulations. A. Colubri, A. Jha, M.-y. Shen, A. Sali, R. S. Berry, T. R. Sosnick, and K. F Freed, J. Mol. Biol. 363, 835—57 (2006).

Does Equilibrium Polymerization Describe the Dynamic Heterogeneity of Glass-forming Liquids? J. F. Douglas, J. Dudowicz, and K. F. Freed, J. Chem. Phys. 125, 144907 (2006). Also appears in Virt. J. Nanoscale Sci. Techn. Oct. 30 (2006).

Minimal Model of Relaxation in an Associating Fluid: Viscoelastic and Dielectric Relaxation in Equilibrium Polymer Solutions. E. B. Stukalin and K. F. Freed, J. Chem.. Phys. 125,184905 (2006).

Polypeptide motions are dominated by peptide group oscillations resulting from dihedral angle correlations between nearest neighbors. J. E. Fitzgerald, A. Jha, T. R. Sosnick, and K. F. Freed, Biochemistry (in press).

Actin Polymerization under Pressure: A Theoretical Study. M. N. Artyomov and K. F. Freed, J. Chem. Phys. 126, 024908 (2007).

Geometry Optimization using Improved Virtual Orbitals: A Complete Active Space Numerical Gradient Approach. R. K. Chaudhuri and K. F. Freed, J. Chem. Phys. (in press).

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