Publications

Publications List by Year

See also google scholar profile in reverse chronological order:
https://scholar.google.com/citations?user=ar_6eskAAAAJ&hl=en

Publications in reverse chronological order (most recent atop)

2021

  • Ban Xuan Dong, Christian Nowak, Jonathan W Onorato, Tengzhou Ma, Jens Niklas, Oleg G Poluektov, Garrett Grocke, Mark F DiTusa, Fernando A Escobedo, Christine K Luscombe, Paul F Nealey, Shrayesh N Patel. “Complex Relationship between Side-Chain Polarity, Conductivity, and Thermal Stability in Molecularly Doped Conjugated Polymers”. Chemistry of Materials (2021). https://doi.org/10.1021/acs.chemmater.0c04153.
  • BP Prajwal, FA Escobedo. “Bridging hexatic and tetratic phases in binary mixtures through near critical point fluctuations”. Physical Review Materials (2021).  https://doi.org/10.1103/PhysRevMaterials.5.024003.
  • Rohit Gupta, Mayank Misra, Wenxu Zhang, Ankita Mukhtyar, Samuel P Gido, Alexander Ribbe, Fernando A Escobedo, E Bryan Coughlin. “Topological Frustration as a New Parameter to Tune Morphology Revealed through Exploring the Continuum between ABC 3-Arm Star and Linear Triblock Polymers”. Macromolecules (2021). https://doi.org/10.1021/acs.macromol.1c00277 .
  • AK Sharma, FA Escobedo. “Low Interfacial Free Energy Describes the Bulk Ordering Transition in Colloidal Cubes”.  The Journal of Physical Chemistry B (2021). https://doi.org/10.1021/acs.jpcb.1c01737.

2020

  • M Misra, Z Liu, BX Dong, SN Patel, PF Nealey, CK Ober, FA Escobedo. “Thermal Stability of π-Conjugated n-Ethylene-Glycol-Terminated Quaterthiophene Oligomers: A Computational and Experimental Study”. ACS Macro Letters 9 (2020). https://doi.org/10.1021/acsmacrolett.9b00935.
  • CY Chen, FA Escobedo. “Molecular Simulations of Laser Spike Annealing of Block Copolymer Lamellar Thin-Films”. Langmuir (2020). https://doi.org/10.1021/acs.langmuir.0c00423.
  • U Gupta, FA Escobedo. “An Implicit-Solvent Model for the Interfacial Configuration of Colloidal Nanoparticles and Application to the Self-Assembly of Truncated Cubes”.Journal of Chemical Theory and Computation (2020). https://doi.org/10.1021/acs.jctc.0c00283.
  • I Quintela Matos, F Escobedo. “Congruent phase behavior of a binary compound crystal of colloidal spheres and dimpled cubes”. The Journal of Chemical Physics (2020).  https://doi.org/10.1063/5.0030174.

2019

  • B. X. Dong, Z. Liu, M. Misra, J. Strzalka, J. Niklas, O. G. Poluektov, F. A. Escobedo, C. K. Ober, P. F. Nealey, and S. N. Patel. “Structure Control of a π-Conjugated Oligothiophene-Based Liquid Crystal for Enhanced Mixed Ion/Electron Transport Characteristics”. ACS nano (2019). https://doi.org/10.1021/acs.chemmater.8b05257
  • B. X. Dong, C. Nowak, J. W. Onorato, J. Strzalka, F. A. Escobedo, C. K. Luscombe, P. F. Nealey, and S. N. Patel. “Influence of Side-Chain Chemistry on Structure and Ionic Conduction Characteristics of Polythiophene Derivatives: A Computational and Experimental Study”. Chemistry of Materials (2019). https://doi.org/10.1021/acs.chemmater.8b05257
  • Y. Xiong, Y. Yang, H. Joress, E. Padgett, U. Gupta, V. Yarlagadda, D. N. Agyeman-Budu, X. Huang, T. E. Moylan, R. Zeng, A. Kongkanand, F. A. Escobedo, J. D. Brock, F. J. DiSalvo, D. A .Muller, and H. D. Abruña. “Revealing the atomic ordering of binary intermetallics using in situ heating techniques at multilength scales”. PNAS (2019). https://doi.org/10.1073/pnas.1815643116
  • M. S. Alshammasi, and F. A. Escobedo, “Correlation between morphology and anisotropic transport properties of diblock copolymers melts.” Soft Matter (2019).  https://doi.org/10.1039/C8SM02095G
  • Z. Liu, B. X. Dong, M. Misra, Y. Sun, J. Strzalka, S. N. Patel, F. A. Escobedo, P. F. Nealey, and C. K. Ober, “Self‐Assembly Behavior of an Oligothiophene‐Based Conjugated Liquid Crystal and Its Implication for Ionic Conductivity Characteristics.” Advanced Functional Materials (2019). https://doi.org/10.1002/adfm.201805220

2018

  • S. P. Mahajan, B. Meksiriporn, D. Waraho-Zhmayev, K. B. Weyant, I. Kocer, D. C. Butler, A. Messer, F. A. Escobedo, and M. P. DeLisa, “Computational affinity maturation of camelid single-domain intrabodies against the nonamyloid component of alpha-synuclein.” Scientific Reports (2018). https://doi.org/10.1038/s41598-018-35464-7
  • A. J. Mukhtyar, and F. A. Escobedo, “Developing Local Order Parameters for Order–Disorder Transitions From Particles to Block Copolymers: Application to Macromolecular Systems.” Macromolecules (2018). https://doi.org/10.1021/acs.macromol.8b01683
  • A. J. Mukhtyar, and F. A. Escobedo, “Developing Local Order Parameters for Order Disorder Transitions From Particles to Block Copolymers: Methodological Framework.” Macromolecules (2018). https://doi.org/10.1021/acs.macromol.8b01682
  • M. S. Alshammasi, and F. A. Escobedo, “Correlation between Ionic Mobility and Microstructure in Block Copolymers. A Coarse-Grained Modeling Study.” Macromolecules (2018). https://doi.org/10.1021/acs.macromol.8b01488
  • C. Nowak, and F. A. Escobedo, “Stability of the Gyroid Phase in Rod-Coil Systems via Thermodynamic Integration with Molecular Dynamics.” Journal of chemical theory and computation (2018). https://doi.org/10.1021/acs.jctc.8b00419
  • A. K. Sharma, and F. A. Escobedo, “Disorder Foreshadows Order in Colloidal Cubes.” The Journal of Physical Chemistry B 122, 9264-9273 (2018). https://doi.org/10.1021/acs.jpcb.8b06207
  • C. Nowak, and F. A. Escobedo, “Effect of Block Immiscibility on Strain-Induced Microphase Segregation and Crystallization of Model Block Copolymer Elastomers.” Macromolecules 51, 5685-5693 (2018). https://doi.org/10.1021/acs.macromol.8b00965
  • A. K. Sharma, and F. A. Escobedo, “Nucleus-size pinning for determination of nucleation free-energy barriers and nucleus geometry.” The Journal of chemical physics 148, 184104 (2018). https://doi.org/10.1063/1.5021602
  • S. P. Mahajan, B. Meksiriporn, D. Waraho-Zhmayev, F. A. Escobedo, and M. P. Delisa, (2018). Successful Rational Affinity Maturation of an Alpha-Synuclein Antibody. Biophysical Journal114, 409a (2018). https://doi.org/10.1016/j.bpj.2017.11.2265
  • L. B. Stutzman, F. A. Escobedo, and J. W. Tester, (2018). Heat capacities of supercritical fluids via Grand Canonical ensemble simulations. Molecular Simulation44, 147-155 (2018). https://doi.org/10.1080/08927022.2017.1355553
  • A. K. Sharma, V. Thapar, and F. A. Escobedo, “Solid-phase nucleation free-energy barriers in truncated cubes: interplay of localized orientational order and facet alignment.” Soft matter 14, 1996-2005 (2018). https://doi.org/10.1039/C7SM02377D

2017

  • C. Liu, K. Kubo, E. Wang, F. Yang, G. Chen, F.A. Escobedo, G.W. Coates, and P. Chen, “Single polymer growth dynamics”, Science 358, 352-355 (2017). https://doi.org/10.1126/science.aan6837
  • Y. Sun, P. Padmanabhan, M. Misra, and F.A. Escobedo, “Molecular dynamics simulation of thermotropic bolaamphiphiles with a swallow-tail lateral chain: formation of cubic network phases” Soft Matter 13, 8542-8555 (2017) . https://doi.org/10.1039/C7SM01819C
  • U. Gupta, T. Hanrath, and F.A. Escobedo, “Modeling the orientational and positional behavior of polyhedral nanoparticles at fluid-fluid interfaces”, Phys. Rev. Materials 1, 055602 (2017). https://doi.org/10.1103/PhysRevMaterials.1.055602
  • F. A. Escobedo, “Optimizing the formation of colloidal compounds with components of different shape”, J. Chem. Phys147, 214501 (2017). https://doi.org/10.1063/1.5006047
  • C. Nowak and F.A. Escobedo, “Optimizing the network topology of block copolymer liquid crystal elastomers for enhanced extensibility and toughness”, Physical Rev. Materials 1, 0356601 (2017). https://doi.org/10.1103/PhysRevMaterials.1.035601
  • L. Stutzman, J.W. Tester and F.A. Escobedo, “Heat capacities of supercritical fluids via Grand Canonical ensemble”, Molecular Simulation44, 147-155 (2017). http://dx.doi.org/10.1080/08927022.2017.1355553
  • C. Avendano and F. A. Escobedo, “Packing and self-assembly of non-convex colloidal particles: a simulation perspective”, Current Opinion in Colloid & Interface Sci., 30, 62-69 (2017). https://doi.org/10.1016/j.cocis.2017.05.005
  • E. Wang and F.A. Escobedo, “Swelling and Tensile Properties of Tetra-Polyethylene Glycol via Coarse-grained Molecular Models”, Macromolecular Theory and Simulation 26, 1600098, (2017). https://doi.org/10.1002/mats.201600098
  • F.A. Escobedo, “Optimizing the formation of solid solutions with components of different shapes”, J. Chem. Phys146, 134508 (2017). https://doi.org/10.1063/1.4979091
  • M.P.E. Ishmael, L.B. Stutzman, M.Z. Lukawski, F.A. Escobedo, and J.W. Tester, “Heat capacities of supercritical fluid mixtures: Comparing experimental measurements with Monte Carlo molecular simulations for carbon dioxide-methanol mixtures”, J. Supercritical Fluids 123, 40-49 (2017). https://doi.org/10.1016/j.supflu.2016.11.013

2016

  • C. Avendano, G. Jackson, E.A. Muller, and F.A. Escobedo, “Assembly of highly open smectic structures formed from interlocking high-symmetry planar nanorings”, Proc. Natl. Acad. Sci. USA, 113, 9699-9703. https://doi.org/10.1073/pnas.1604717113
  • C. Nowak and F.A. Escobedo, “Tuning the saw-tooth tensile response and toughness of multiblock copolymer diamond networks”, Macromolecules, 49, 6711-6721, (2016). https://doi.org/10.1021/acs.macromol.6b00733.
  • P. Padmanabhan, F. Martinez-Veracoechea, and F. A. Escobedo, “Simulation of free-energies of bicontinuous phases for blends of diblock copolymer and selective homopolymer”, Macromolecules 49, 5232-5243 (2016). https://doi.org/10.1021/acs.macromol.6b00123
  • F.A. Escobedo, “Effect of inter-species selective interactions on the thermodynamics and nucleation free-energy barriers of a tessellating polyhedral compound”, J. Chem. Phys145, 211903 (2016). Highlighted as JCP Editors’ pick. https://doi.org/10.1063/1.4953862
  • E. Wang and F.A. Escobedo, “Mechanical properties of tetra-polyethylene and tetra-polyethylene oxide diamond networks via molecular dynamics simulations”, Macromolecules 49, 2375 (2016). https://doi.org/10.1021/acs.macromol.5b02516.
  • M. Khadilkar and F.A. Escobedo, “Phase behavior of polyhedral nanoparticles in parallel confinement”, Soft Matter 12, 1506 (2016). Published online on Dec. 2015. https://doi.org/10.1039/c5sm02570b.

2015

  • B. Savoy and F.A. Escobedo, “Molecular simulation of the effects of humidity and of interfacial Si- and B-hydroxyls on the adhesion energy between glass plates”, J. Colloid & Interface Sci. 465, 233 (2016). Published online November 2015. https://doi.org/10.1016/j.jcis.2015.11.024
  • V. Thapar and F.A. Escobedo, “Simultaneous estimation of free energies and rates using Forward Flux Sampling and Mean Free Passage Times”, J. Chem. Phys143, 244113 (2015). https://doi.org/10.1063/1.4938248
  • S. Turgman-Cohen, E. Giannelis, and F.A. Escobedo, “Transport properties of amine/Carbon diaoxide reactive mixtures and implication to carbon capture technologies”, ACS Appl. Mater. Interfaces 7, 17603-17613 (2015). https://doi.org/10.1021/acsami.5b04153
  • V. Thapar, T. Hanrath, and F.A. Escobedo, “Entropic self-assembly of freely rotating polyhedral particles confined to a flat interface”, Soft Matter 11, 1481 (2015). https://doi.org/10.1039/C4SM02641A

2014

  • K. Muangnapoh, C. Avendano, F. A. Escobedo and C. Liddell-Watson, “Degenerate crystals from colloidal dimers under confinement”, Soft Matter 10, 9729-38 (2014). http://dx.doi.org/10.1039/c4sm01895h
  • M. Khadilkar and F.A. Escobedo, “A heuristic rule for binary superlattice co-assembly: Mixed plastic mesophase of hard polyhedral nanoparticles”, Phys. Rev. Lett. 113, 165504 (2014). http://dx.doi.org/10.1103/PhysRevLett.113.165504
  • V. Thapar and F.A. Escobedo, “Extensions of the interfacial pinning method and application to hard core systems”, J. Chem. Phys141, 124117 (2014). http://dx.doi.org/10.1063/1.4896054
  • F.A. Escobedo, “Engineering Entropy in soft matter: The Bad, the Ugly, and the Good”, Tutorial Review, Soft Matter 10, 8388-8400 (2014). http://dx.doi.org/10.1039/C4SM01646G
  • V. Thapar and F.A. Escobedo, “Localized orientational order chaperons the nucleation of Rotator phases in hard polyhedral particles”, Phys. Rev. Lett112, 048301 (2014). http://dx.doi.org/10.1103/PhysRevLett.112.048301
  • P. Padmanabhan, M. Chavis, C. Ober, and F. Escobedo “Phase behavior of PMMA-b-HEMA with solvents methanol and THF: Modeling and comparison to experiment”, Soft Matter 10, 6172-6181 (2014). http://dx.doi.org/10.1039/c4sm00856a
  • B. M. Aguilera-Mercado, C. Cohen, and F. A. Escobedo, “Saw-tooth Tensile Response of Model Semi-flexible and Block-copolymer Elastomers”, Macromolecules 47, 840-850 (2014). http://dx.doi.org/10.1021/ma4020998
  • F.A. Escobedo, “Mapping coexistence lines via free-energy extrapolation. Application to order-disorder phase transitions of hard-core mixtures”, J. Chem. Phys. 140, 094102(2014). http://dx.doi.org/10.1063/1.4866764

2013

  • N.Y.C. Lin, S. Goyal, X. Cheng, R.N. Zia, F. A. Escobedo, and I. Cohen, “Far-from-equilibrium sheared colloidal liquids: Disentangling relaxation, advection, and shear-induced diffusion”, Phys. Rev. E 88, 062309 (2013). https://doi.org/10.1103/PhysRevE.88.062309
  • M. Khadilkar, U. Agarwal, and F.A. Escobedo, “Phase behavior of binary mixtures of hard convex polyhedra”, Soft Matter 9, 11557 (2013).  https://doi.org/10.1039/C3SM51822A
  • C. Avendano, C.M. Liddell Watson, and F.A. Escobedo, “Directed self-assembly of spherical caps via confinement”, Soft Matter 9, 9153-66 (2013). https://doi.org/10.1039/C3SM50833A
  • S. Pooja Mahajan, C. Velez-Vega and F.A. Escobedo, “Tilting the balance between Canonical and non-Canonical conformations for the H1 hypervariable loop of a Llama VHH through point mutations”, J. Phys. Chem. B . 117, 13-24 (2013). https://doi.org/10.1021/jp3075496
  • S. Turgman-Cohen, J.C. Araque, E. Hoek, and F.A. Escobedo, “Molecular Dynamics of Equilibrium and Pressure-Driven Transport Properties of Water through LTA-type Zeolites”, Langmuir 29, 12389-12399 (2013). https://doi.org/10.1021/la402895h

 

2012

  • M. Khaldikar and F.A. Escobedo, “Self-assembly of binary space-tessellating compounds”, J. Chem. Phys137, 194907 (2012). https://doi.org/10.1063/1.4765699
  • U. Agarwal and F.A. Escobedo, “Effect of quenched size polydispersity on the ordering transitions of hard polyhedral particles”, J. Chem. Phys137, 024905 (2012). https://doi.org/10.1063/1.4734021
  • U. Agarwal and F.A. Escobedo, “Yielding and shear induced melting of 2D mixed crystals of spheres and dimers”, Soft Matter 8, 5916 (2012). https://doi.org/10.1039/C2SM07318H
  • C. Avendaño and F.A. Escobedo, “Phase behavior of rounded hard squares”, Soft Matter 8, 4675 (2012). https://doi.org/10.1039/C2SM07428A 
  • P. Padmanabhan, F. Martinez-Veracoechea, J.C. Araque, and F.A.Escobedo, “A theoretical and simulation study of the self-assembly of a binary blend of diblock copolymers”, J. Chem. Phys136, 234905 (2012). https://doi.org/10.1063/1.4729159
  • K. Hur, R.G. Hennig, F.A. Escobedo, and U. Wiesner, “Predicting Chiral Nanostructures, Lattices and Superlattices in Complex Multicomponent Nanoparticle Self-Assembly”, Nano Letters 12, 3218 (2012).  https://doi.org/10.1021/nl301209c
  • B. Savoy and F.A. Escobedo, “Simulation study of free-energy barriers in the wetting transition of an oily fluid on a rough surface with re-entrant geometry”, Langmuir 28, 16080-90 (2012).  https://doi.org/10.1021/la303407r
  • S. L. Meadley and F.A. Escobedo, “Thermodynamics and kinetics of bubble nucleation: Simulation methodology”, J. Chem. Phys137, 074109 (2012). https://doi.org/10.1063/1.4745082
  • B. Savoy and F.A. Escobedo, “Molecular simulations of wetting of a rough surface by an oily fluid: Effect of topology, chemistry and droplet size on wetting transition rates”, Langmuir 28, 3412 (2012). https://doi.org/10.1021/la203921h

2011

  • U. Agarwal and F.A. Escobedo, “Mesophase behavior of polyhedral particles”, Nature Materials 10, 230 (2011). https://doi.org/10.1038/nmat2959
  • C. Velez-Vega and F.A. Escobedo, “Characterizing the structural behavior of selected A-42 monomers with different solubilities”, J. Phys. Chem. B 115, 4900 (2011). https://doi.org/10.1021/jp1086575
  • S. Goyal and F.A. Escobedo, “Structure and transport properties of polymer grafted nanoparticles”, J. Chem. Phys135, 184902 (2011). https://doi.org/10.1063/1.3657831
  • F.A. Escobedo, “Molecular Simulation as a Tool for Product Design in Chemical Engineering”, especial issue in “Revista Ingeniería Química UNSA” (50-year anniversary) edited by the Chemical Eng. Dept. of the National University of San Agustin, Arequipa, Peru, November 2011.

2010

  • S. J. Gerbode, U. Agarwal, D.C. Ong, C.M. Liddell, F.A. Escobedo and I. Cohen, “Glassy dislocation dynamics in colloidal dimer crystals”, Phys. Rev. Lett105, 078301 (2010). https://doi.org/10.1103/PhysRevLett.105.078301
  • C. Velez-Vega, E. E. Borrero and F.A. Escobedo, “Kinetics and mechanism of the unfolding N-L transition of Trp-cage in explicit solvent via optimized Forward Flux Sampling simulations”, J. Chem. Phys133, 105103 (2010). https://doi.org/10.1063/1.3474803
  • E. Borrero, L. Contreras, M. DeLisa and F.A. Escobedo, “Reaction coordinates and kinetics of protein-fragment reassembly via Forward-flux sampling”, Biophysical J98 1911 (2010). https://doi.org/10.1016/j.bpj.2009.12.4329
  • V. Kalra, F. A. Escobedo and Y.L. Joo, “Effect of shear on nanoparticle dispersion in polymer·melts: A coarse-grained molecular dynamics study”, J. Chem. Phys132, 024901 (2010). https://doi.org/10.1063/1.3277671
  • B. Hong, F. A. Escobedo and A.Z. Panagiotopoulos, “Diffusivities and Viscosities of Poly(ethylene oxide) Oligomers”, J. Chem. Eng. Data 55, 4273 (2010). https://doi.org/10.1021/je100430q
  • B. M. Aguilera-Mercado, G. D. Genesky, F. A. Escobedo, T. M. Duncan and C. Cohen, “2H-NMR and Simulation Studies of Chain Segment Orientation in PDMS Bimodal Networks”, Macromolecules 43, 7173 (2010). https://doi.org/10.1021/ma100744p
  • K. Hur, R. G. Hennig, F. A. Escobedo and U. Wiesner, “Mesoscopic Structure Prediction of Nanoparticle Assembly and Co-Assembly: Theoretical Foundation“, J. Chem. Phys133, 194108 (2010). https://doi.org/10.1063/1.3502680

2009

  •  I.D. Hosein, B.S. John, S.H. Lee, F.A. Escobedo and C.M. Liddell, “Rotator and crystalline films via self-assembly of short-bond length colloidal dimers”, J. Mat.Chem. 19, 344 (2009). https://doi.org/10.1039/B818613H
  • F.A. Escobedo, E. Borrero and J.C. Araque, “Transition path sampling and forward flux sampling.Applications to biological systems”, J. Physics – Cond. Matter 21, 333101 (2009). https://doi.org/10.1088/0953-8984/21/33/333101/
  • C. Velez-Vega, E. Borrero and F.A. Escobedo, “Kinetics and reaction coordinate for the isomerization of alanine dipeptide by a forward flux sampling protocol”, J. Chem. Phys.130, 225101 (2009). https://doi.org/10.1063/1.3147465
  • M.K. Fenwick and F.A. Escobedo, “Exploration of Factors Affecting the Onset of Follicular Lymphoma through Simulations of the Germinal Center”, Bulletin of Mathematical Biology 71, 1432 (2009). https://doi.org/10.1007/s11538-009-9408-8
  • C. Velez-Vega, M.K. Fenwick and F.A. Escobedo, “Simulated Mutagenesis of the Hypervariable Loops of a Llama VHH Domain for the Recovery of Canonical Conformations”, J. Phys. Chem. B 113, 1785 (2009). https://doi.org/10.1021/jp805866j
  • F. Martinez-Veracoechea and F.A. Escobedo, “The Plumber’s Nightmare Phase in DBC/Homopolymer blends. A Self-Consistent Field Theory Study”, Macromolecules 42, 9058(2009). https://doi.org/10.1021/ma901591r
  • F. Martinez-Veracoechea and F.A. Escobedo, “Bicontinuous Phases in Diblock Copolymer/ Homopolymer Blends: Simulation and Self-Consistent Field Theory”, Macromolecules 42, 1775 (2009). https://doi.org/10.1021/ma802427a
  • B. Aguilera, C. Cohen and F.A. Escobedo “Segment orientation distributions in polymer networks via inversion of 2H-NMR spectra through the Maximum-Entropy method”, Macromolecules 42, 8889 (2009). https://doi.org/10.1021/ma9017179
  • E. E. Borrero and F.A. Escobedo, “Simulating the kinetics and thermodynamics of transitions via forward flux/umbrella sampling”, J. Phys. Chem. B 113, 6434 (2009). https://doi.org/10.1021/jp809103k

2008

  • S.H. Lee, S.J. Gerbode, B.S. John, A.K. Wolfang, I. Cohen, F.A. Escobedo and C.M. Liddell, “Synthesis and assembly of nonspherical hollow silica colloids under confinement”, J. Mater. Chem. 18, 4912 (2008). https://doi.org/10.1039/B812406J
  • B.S. John, C. Juhlin and F.A. Escobedo, “Phase behavior of colloidal hard perfect tetragonal parallelepides”, J. Chem. Phys128, 044909 (2008). https://doi.org/10.1063/1.2819091
  • L. Contreras Martinez, E.E. Borrero, F.A. Escobedo and M.P. DeLisa, “In silico protein fragmentation reveals the importance of critical nuclei on domain reassembly”, Biophysical J94, 1575 (2008). https://doi.org/10.1529/biophysj.107.119651
  • V. Kalra, S. Mendez, F.A. Escobedo and Y.L. Yoo “Coarse-grained molecular dynamics simulation on the placement within symmetric diblock copolymers under flow”, J. Chem. Phys128, 164909 (2008). https://doi.org/10.1063/1.2911690
  • M. Kobaslija, A.R. Bogdan, S.L. Poe, F.A. Escobedo and D.T. McQuade, “Creating microenvironments using encapsulated polymers”, J. Polymer Sci. A 46, 2309 (2008). https://doi.org/10.1002/pola.22630
  • G.D. Genesky, B.M. Aguilera-Mercado, D.M. Bhawe, F.A. Escobedo and C. Cohen “Experiments and Simulations: Enhanced Mechanical Properties of End-Linked Bimodal Elastomers”, Macromolecules 41, 8231 (2008). https://doi.org/10.1021/ma801065x
  • E. E. Borrero and F.A. Escobedo “Optimizing the sampling and staging for simulations of rare events via forward flux sampling schemes”, J. Chem. Phys129, 024115 (2008). https://doi.org/10.1063/1.2953325
  • F.A. Escobedo and F.J. Martinez-Veracoechea “Optimization of expanded ensemble methods”, J. Chem. Phys. 129, 154107 (2008). https://doi.org/10.1063/1.2994717
  • F.J. Martinez-Veracoechea and F.A. Escobedo “Variance Minimization of Free Energy Estimates from Optimized Expanded Ensembles”, J. Phys. Chem. B112, 8120 (2008). https://doi.org/10.1021/jp801688p

2007

  • F. Martinez-Veracoechea and F.A. Escobedo “Monte Carlo study of the stabilization of complex bicontinuous phases in Diblock Copolymer Systems” Macromolecules 40, 7354 (2007). https://doi.org/10.1021/ma071449g
  • E. E. Borrero and F.A. Escobedo “Reaction coordinates and transition pathways of rare events via forward flux sampling”, J. Chem. Phys. 127, 164101 (2007). https://doi.org/10.1063/1.2776270
  • F.A. Escobedo and F. Martinez-Veracoechea, “Optimized expanded ensembles for simulations involving molecular insertions & deletions. I. closed systems”, J. Chem. Phys127, 174103 (2007). https://doi.org/10.1063/1.2800320
  • F.A. Escobedo”Optimized expanded ensembles for simulations involving molecular insertions and deletions. II. Open systems”, J. Chem. Phys127, 174104 (2007). https://doi.org/10.1063/1.2800321

2006

  • E. Borrero and F.A. Escobedo, “Folding kinetics of a lattice protein via a forward flux sampling approach”, J. Chem. Phys125, 164904 (2006). https://doi.org/10.1021/ma071449g
  • L. Contreras, F. Martinez-Veracoechea, P. Pohkarel, A.D. Stroock, F.A. Escobedo and M.P. DeLisa “Protein translocation through a tunnel induces changes in folding kinetics: a lattice model study”, Biotechnology and Bioengineering94, 105 (2006). https://doi.org/10.1002/bit.20832
  • F. Martinez-Veracoechea and F.A. Escobedo, “Simulation of the Gyroid phase in off-lattice models of pure diblock copolymer melts”, J. Chem. Phys125, 104907 (2006). https://doi.org/10.1063/1.2345652
  • D. Choudhary, P. Clancy, R. Shetty and F.A. Escobedo “Computational study of sub-monolayer growth of pentacene”, Advanced Functional Materials 16, 1768 (2006). https://doi.org/10.1002/adfm.200500148
  • F.A. Escobedo and C.R.A. Abreu, “On the use of Transition Matrix methods with extended ensembles”, J. Chem. Phys124, 104110 (2006). https://doi.org/10.1063/1.2174010
  • F.A. Escobedo “Simulation of the density of states in isothermal and adiabatic ensembles”, Phys. Rev. E 73, 056701 (2006). https://doi.org/10.1103/PhysRevE.73.056701
  • C.R.A. Abreu and F.A. Escobedo “A general framework for non-Boltzmann Monte Carlo sampling”, J. Chem. Phys. 124, 054116 (2006). https://doi.org/10.1063/1.2165188

2005

  • B. John and F.A. Escobedo “Phase behavior of hard colloidal tetragonal prisms – A Monte Carlo simulation study”, J. Phys. Chem. B 109, 23008 (2005). https://doi.org/10.1021/jp0551521
  • F.J. Martinez-Veracoechea and F.A. Escobedo “Lattice Monte Carlo simulations of the Gyroid phase in monodisperse and bidisperse block copolymer systems”, Macromolecules38, 8522 (2005). https://doi.org/10.1021/ma051214+
  • D. Bhawe, C. Cohen and F.A. Escobedo, “Effect of chain stiffness and entanglements on the elastic behavior of model elastomers”, J. Chem. Phys123, 014909 (2005). https://doi.org/10.1063/1.1949210
  • Gospodinov and F.A. Escobedo “Probability density of macrostates and density of states for multicomponent mixtures from semi-empirical equations of state”, Molecular Phys., 103, 3115 (2005). https://doi.org/10.1080/00268970500243812
  • C.R.A. Abreu and F.A. Escobedo “A novel Configurational-Bias Monte Carlo method for lattice polymers”, Macromolecules38, 8532 (2005). https://doi.org/10.1021/ma050725t
  • Gospodinov and F.A. Escobedo, “Multicanonical schemes for mapping out free energy landscapes of single and multi-component systems”, J. Chem. Phys122, 164103 (2005). https://doi.org/10.1063/1.1884594
  • F.A. Escobedo, “A unified methodological framework for the simulation of nonisothermal ensembles”, J. Chem. Phys123, 044110 (2005). https://doi.org/10.1063/1.1938190

2004

  • F.A. Escobedo and Z. Chen, “Liquid crystalline behavior of a semifluorinated oligomer”, J. Chem. Phys121, 11463 (2004). https://doi.org/10.1063/1.1811071
  • B. John, A. Stroock and F.A. Escobedo, “Cubatic Liquid crystalline behavior in a system of hard cuboids”, J. Chem. Phys120, 9383 (2004). https://doi.org/10.1063/1.1711594
  • D. Bhawe, C. Cohen and F.A. Escobedo, “Step-wise elastic behavior in a model elastomer”, Phys. Rev. Lett93, 257804 (2004). https://doi.org/10.1103/PhysRevLett.93.257804
  • D. Bhawe, C. Cohen and F.A. Escobedo, “Formation and characterization of semi-flexible networks via Monte Carlo simulations”, Macromolecules 37, 3924 (2004). https://doi.org/10.1021/ma0354896
  • Z. Chen and F.A. Escobedo, “Influence of polymer architecture and polymer-wall interaction on partitioning of polymers into a slit”, Phys. Rev. E69, 021802 (2004). https://doi.org/10.1103/PhysRevE.69.021802
  • Gospodinov and F.A. Escobedo, “Bridging continuum and statistical thermodynamics via equations of states and the density of states”, J. Chem. Phys120, 10699 (2004). https://doi.org/10.1063/1.1738108
  • M. Fenwick and F.A. Escobedo, “On the use of Acceptance Ratio methods in Multicanonical type simulations”, J. Chem. Phys., 120, 3066 (2004). https://doi.org/10.1063/1.1641000

2003

  • F.A. Escobedo, “Lyotropic isotropic-nematic transitions in polydisperse chain systems; A simulation study”, J. Chem. Phys118, 10262 (2003).https://doi.org/10.1063/1.1571811
  • M. Fenwick and F.A. Escobedo, “Hybrid Monte Carlo with Multidimensional Replica Exchanges: Conformational equilibria of the hypervariabe regions of a Llama VHH antibody domain”, Biopolymers 68, 160 (2003). https://doi.org/10.1002/bip.10291
  • Z. Chen and F.A. Escobedo, “Simulation of chain-length partitioning in a microfabricated channel via entropic trapping”, Molecular Simulation29, 417 (2003). https://doi.org/10.1080/0892702031000117117
  • M. Fenwick and F.A. Escobedo, “Expanded Ensemble and Replica Exchange methods for simulation of protein-like systems”, J. Chem. Phys110, 11998 (2003). https://doi.org/10.1063/1.1624822

2002

  • Z. Chen, I. Gospodinov and F.A. Escobedo, “Monte Carlo simulation of the topology and conformational behavior of hyperbranched molecules: Pd-Diimine catalyzed polyethylene”, Macromol. Theory & Simul. 11, 126 (2002). https://doi.org/10.1002/1521-3919(20020201)11:2<136::AID-MATS136>3.0.CO;2-6
  • Z. Chen, C. Cohen and F.A. Escobedo, “Monte Carlo simulation of the effect of entanglements on the swelling & deformation of end-linked polymeric networks”, Macromolecules 35, 3296 (2002). https://doi.org/10.1021/ma012048i
  • R. Shetty, F.A. Escobedo, D. Choudhary and P. Clancy, “Characterization of order in simple materials. A pattern recognition approach”, J. Chem. Phys. 117, 4000 (2002). https://doi.org/10.1063/1.1494986
  • R. Shetty and F.A. Escobedo, “On the use of Virtual Gibbs ensembles for the direct simulation of fluid-fluid and solid-fluid phase coexistence”, J. Chem. Phys116, 7957 (2002). https://doi.org/10.1063/1.1467899
  • J. J. de Pablo and F.A. Escobedo, “Perspective: Molecular Simulations in Chemical Engineering: Present and Future”, AIChE J. 48, 2716 (2002). https://doi.org/10.1002/aic.690481202

2001

  • Z. Chen and F.A. Escobedo, “Conformational Properties and Entropic Partitioning of Topologically Complex Polymers under Confinement”, Macromolecules 34, 8802 (2001). https://doi.org/10.1021/ma011283y
  • F.A. Escobedo and Z. Chen, “Simulation of Isoenthalps and Joule-Thomson Inversion Curves of Pure Fluids and Mixtures”, Molecular Simulation26, 395 (2001). https://doi.org/10.1080/08927020108024513
  • F.A. Escobedo, “Simulation of Bulk, Confined, and Polydisperse Systems. I. A Unified Methodological Framework”, J. Chem. Phys. 115, 5642 (2001). https://doi.org/10.1063/1.1397330
  • F.A. Escobedo, “Simulation of Bulk, Confined, and Polydisperse Systems. II. Application to Chain Systems”, J. Chem. Phys. 115, 5653 (2001). https://doi.org/10.1063/1.1397331

2000

  • Z. Chen and F.A. Escobedo, “A Configurational-bias Approach for the Simulation of Inner sections of Linear and Cyclic Molecules”, J. Chem. Phys113, 11382 (2000). https://doi.org/10.1063/1.1328069
  • F.A. Escobedo, “Molecular & Macroscopic Modeling of Phase Separation”, AIChE J46, 2086 (2000). https://doi.org/10.1002/aic.690461019
  • F.A. Escobedo, “Simulation and Extrapolation of Coexistence Properties with Single-phase and Two-phase ensembles”, J. Chem. Phys113, 8444 (2000). https://doi.org/10.1063/1.1319171

1999

  • F.A. Escobedo, “Tracing Coexistence Lines in Multicomponent Fluid Mixtures by Molecular Simulation”, J. Chem. Phys110, 11999 (1999). https://doi.org/10.1063/1.479137
  • F.A. Escobedo and J.J. de Pablo, “On the Scaling of the Upper Critical Solution Temperature of Binary Polymer Blends with Chain Length”, Macromolecules 32, 900 (1999). https://doi.org/10.1021/ma9812276
  • F.A. Escobedo and J.J. de Pablo, “Molecular Simulation of Polymeric Networks and Gels: Phase behavior and Swelling”, Physics Reports 318, 85 (1999). https://doi.org/10.1016/S0370-1573(99)00012-5
  • F.A. Escobedo and J.J. de Pablo, “Simulation of Swelling in Polymeric Gels with Sub- & Super-critical Solvents”, J. Chem. Phys110, 1290 (1999). https://doi.org/10.1063/1.478188
  • J.J. de Pablo, Q.L. Yan and F.A. Escobedo, “Simulation of Phase Transitions in Fluids”, Annual Rev. Phys. Chem. 50, 377 (1999). https://doi.org/10.1146/annurev.physchem.50.1.377
  • J.J. de Pablo and F.A. Escobedo, “Monte Carlo Simulation Methods for Polymers”, chapter in the Encyclopedia of Computational Chemistry, Ed. G. Schaeffer, J. Wiley & Sons, England, 1999.
  • J.J. de Pablo and F.A. Escobedo, “Monte Carlo Methods for Polymeric Systems”, in Monte Carlo Methods in Chemical Physics; Adv. Chem. Phys. 105, 337 (1999). https://doi.org/10.1002/9780470141649.ch11

1998

1997

  • F.A. Escobedo and J.J. de Pablo, “Monte Carlo Simulation of Athermal Mesogenic Chains. Pure Systems, Mixtures, and Constrained Environments”, J. Chem. Phys106, 9858 (1997). https://doi.org/10.1063/1.473874
  • J.K. Suen, F.A. Escobedo and J.J. de Pablo, “Monte Carlo Simulation of Polymer Chain Collapse in an Athermal Solvent”, J. Chem. Phys. 106, 1288 (1997). https://doi.org/10.1063/1.473225
  • F.A. Escobedo and J.J. de Pablo, “Simulation and Theory of the Swelling of Athermal Gels”, J. Chem. Phys. 106, 793 (1997). https://doi.org/10.1063/1.473166
  • F.A. Escobedo and J.J. de Pablo, “Phase Behavior of Model Polymeric Networks and Gels”, Molec. Phys. 90, 437 (1997). https://doi.org/10.1080/002689797172561
  • F.A. Escobedo and J.J. de Pablo, “Pseudo Ensemble Simulations and Gibbs-Duhem Integrations for Polymers” J. Chem. Phys106, 2911 (1997). https://doi.org/10.1063/1.473353
  • F.A. Escobedo, “Gibbs-Duhem Integrations in Lattice Systems”, Europhys. Lett40, 111 (1997). https://doi.org/10.1209/epl/i1997-00432-x/

1996

1995

  • F.A. Escobedo and J.J. de Pablo, “Chemical Potential and Equations of State of Hard Core Chain Molecules”, J. Chem. Phys103, 1946 (1995). https://doi.org/10.1063/1.469719
  • F.A. Escobedo and J.J. de Pablo, “Monte Carlo Simulation of the Chemical Potential of Polymers in an Expanded Ensemble”, J. Chem. Phys.103, 2703 (1995). https://doi.org/10.1063/1.470504
  • F.A. Escobedo and J.J. de Pablo, “Extended Configurational Bias Monte Carlo Methods for Simulation of Flexible Molecules”, J. Chem. Phys102, 2636 (1995). https://doi.org/10.1063/1.468695
  • F.A. Escobedo and J.J. de Pablo, “A New Method for Generating Volume Changes in Isobaric-Isothermal Monte Carlo Simulation”, Macromol. Theory Simul. 4, 691 (1995). https://doi.org/10.1002/mats.1995.040040407
  • F.A. Escobedo and H.J. Viljoen, “Reaction Fronts in a Porous Medium. Approximation Techniques versus Numerical Solution”, Ind. Eng. Chem. Res34, 794 (1995). https://doi.org/10.1021/ie00042a011

1994

  • F.A. Escobedo and H.J. Viljoen, “Modeling of Porous Radiant Burners with Large Extinction Coefficients”, Canandian J. of Chem. Eng72, 805 (1994). https://doi.org/10.1002/cjce.5450720506

1993