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Karl F. Freed - Related publications

Affiliations: 
University of Chicago, Chicago, IL 
Area:
statistical mechanics of polymers in the liquid phase, protein dynamics aggregation, and folding, equilibrium aggregation phenomena, and molecular electronic structure
Website:
http://chemistry.uchicago.edu/faculty/faculty/person/member/karl-f-freed.html
NOTE: We are testing a new system for identifying relevant work based on semantic analysis that identifies similarities between recently published papers and the current author's publications. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches.
50 most relevant papers in past 60 days:
Year Citation  Score
2021 Park J, Ramírez-Hernández A, Thapar V, Hur SM. Mesoscale Simulations of Polymer Solution Self-Assembly: Selection of Model Parameters within an Implicit Solvent Approximation. Polymers. 13. PMID 33808863 DOI: 10.3390/polym13060953   
2021 Li B, Daoulas K, Schmid F. Dynamic coarse-graining of polymer systems using mobility functions. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 33690176 DOI: 10.1088/1361-648X/abed1b   
2021 Li B, Daoulas K, Schmid F. Dynamic coarse-graining of polymer systems using mobility functions. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 33690176 DOI: 10.1088/1361-648X/abed1b   
2021 Shen Z, Ma J, Carrillo JY, Chen WR, Sumpter BG, Wang Y. Spatiotemporal mapping of mesoscopic liquid dynamics. Physical Review. E. 103: 022609. PMID 33736070 DOI: 10.1103/PhysRevE.103.022609   
2021 Ströker P, Hellmann R, Meier K. Systematic formulation of thermodynamic properties in the NpT ensemble. Physical Review. E. 103: 023305. PMID 33736048 DOI: 10.1103/PhysRevE.103.023305   
2021 Bari KJ, Prakashchand DD. Fundamental Challenges and Outlook in Simulating Liquid-Liquid Phase Separation of Intrinsically Disordered Proteins. The Journal of Physical Chemistry Letters. 12: 1644-1656. PMID 33555894 DOI: 10.1021/acs.jpclett.0c03404   
2021 Baptista LA, Dutta RC, Sevilla M, Heidari M, Potestio R, Kremer K, Cortes-Huerto R. Density-Functional-Theory Approach to the Hamiltonian Adaptive Resolution Simulation Method. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 33690194 DOI: 10.1088/1361-648X/abed1d   
2021 Peerless JS, Kwansa AL, Hawkins BS, Smith RC, Yingling YG. Uncertainty Quantification and Sensitivity Analysis of Partial Charges on Macroscopic Solvent Properties in Molecular Dynamics Simulations with a Machine Learning Model. Journal of Chemical Information and Modeling. PMID 33729778 DOI: 10.1021/acs.jcim.0c01204   
2021 Klein BP, Hall SJ, Maurer RJ. The nuts and bolts of core-hole constrained ab initio simulation for K-shell x-ray photoemission and absorption spectra. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 33: 154005. PMID 33682682 DOI: 10.1088/1361-648X/abdf00   
2021 Aina AA, Misquitta AJ, Price SL. A non-empirical intermolecular force-field for trinitrobenzene and its application in crystal structure prediction. The Journal of Chemical Physics. 154: 094123. PMID 33685142 DOI: 10.1063/5.0043746   
2021 Singh AN, Dyre JC, Pedersen UR. Solid-liquid coexistence of neon, argon, krypton, and xenon studied by simulations. The Journal of Chemical Physics. 154: 134501. PMID 33832228 DOI: 10.1063/5.0045398   
2021 Khairy Y, Alvarez F, Arbe A, Colmenero J. Disentangling Self-Atomic Motions in Polyisobutylene by Molecular Dynamics Simulations. Polymers. 13. PMID 33672368 DOI: 10.3390/polym13040670   
2021 Khairy Y, Alvarez F, Arbe A, Colmenero J. Disentangling Self-Atomic Motions in Polyisobutylene by Molecular Dynamics Simulations. Polymers. 13. PMID 33672368 DOI: 10.3390/polym13040670   
2021 Cats P, Evans R, Härtel A, van Roij R. Primitive model electrolytes in the near and far field: Decay lengths from DFT and simulations. The Journal of Chemical Physics. 154: 124504. PMID 33810662 DOI: 10.1063/5.0039619   
2021 Piskulich ZA, Thompson WH. Examining the Role of Different Molecular Interactions on Activation Energies and Activation Volumes in Liquid Water. Journal of Chemical Theory and Computation. PMID 33819026 DOI: 10.1021/acs.jctc.0c01217   
2021 Li H, Jin Y, Jiang Y, Chen JZY. Determining the nonequilibrium criticality of a Gardner transition via a hybrid study of molecular simulations and machine learning. Proceedings of the National Academy of Sciences of the United States of America. 118. PMID 33836583 DOI: 10.1073/pnas.2017392118   
2021 Zhao M, Li X, Cho J. Pressure Effects on Self-Assembly in Mixtures Containing Zwitterionic Amphiphiles. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 33754727 DOI: 10.1021/acs.langmuir.1c00024   
2021 Lundin F, Hansen HW, Adrjanowicz K, Frick B, Rauber D, Hempelmann R, Shebanova O, Niss K, Matic A. Pressure and Temperature Dependence of Local Structure and Dynamics in an Ionic Liquid. The Journal of Physical Chemistry. B. 125: 2719-2728. PMID 33656344 DOI: 10.1021/acs.jpcb.1c00147   
2021 Song J, Wan M, Yang Y, Gao L, Fang W. Development of accurate coarse-grained force fields for weakly polar groups by an indirect parameterization strategy. Physical Chemistry Chemical Physics : Pccp. PMID 33720253 DOI: 10.1039/d1cp00032b   
2021 Huang J, Zhang L, Wang H, Zhao J, Cheng J, E W. Deep potential generation scheme and simulation protocol for the LiGePS-type superionic conductors. The Journal of Chemical Physics. 154: 094703. PMID 33685134 DOI: 10.1063/5.0041849   
2021 Brunk A, Duenweg B, Egger H, Habrich O, Lukacova-Medvidova M, Spiller D. Analysis of a viscoelastic phase separation model. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 33650988 DOI: 10.1088/1361-648X/abeb13   
2021 Lindorff-Larsen K, Teilum K. Linking thermodynamics and measurements of protein stability. Protein Engineering, Design & Selection : Peds. 34. PMID 33724431 DOI: 10.1093/protein/gzab002   
2021 Avanzini F, Penocchio E, Falasco G, Esposito M. Nonequilibrium thermodynamics of non-ideal chemical reaction networks. The Journal of Chemical Physics. 154: 094114. PMID 33685183 DOI: 10.1063/5.0041225   
2021 Jiang J, Gillespie D. Revisiting the Charged Shell Model: A Density Functional Theory for Electrolytes. Journal of Chemical Theory and Computation. PMID 33783216 DOI: 10.1021/acs.jctc.1c00052   
2021 Begušić T, Vaníček J. Finite-Temperature, Anharmonicity, and Duschinsky Effects on the Two-Dimensional Electronic Spectra from Ab Initio Thermo-Field Gaussian Wavepacket Dynamics. The Journal of Physical Chemistry Letters. 2997-3005. PMID 33733773 DOI: 10.1021/acs.jpclett.1c00123   
2021 Perdomo-Hurtado L, Valadez-Pérez NE, Millan-Malo B, Castañeda-Priego R. Generalized equation of state for fluids: From molecular liquids to colloidal dispersions. The Journal of Chemical Physics. 154: 084902. PMID 33639744 DOI: 10.1063/5.0037630   
2021 Ramos MC, Quoika PK, Horta VAC, Dias DM, Costa EG, do Amaral JLM, Ribeiro LM, Liedl KR, Horta BAC. pyPolyBuilder: Automated Preparation of Molecular Topologies and Initial Configurations for Molecular Dynamics Simulations of Arbitrary Supramolecules. Journal of Chemical Information and Modeling. PMID 33819017 DOI: 10.1021/acs.jcim.0c01438   
2021 Ghosh PS, Arya A, Basak CB, Poswal AK, Banerjee S. Chemical Ordering as a Precursor to Formation of Ordered δ-UZrPhase: A Theoretical and Experimental Study. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 33765664 DOI: 10.1088/1361-648X/abf20b   
2021 Rejali NA, Ye FD, Zuiter AM, Keller CC, Wittwer CT. Nearest-neighbour transition-state analysis for nucleic acid kinetics. Nucleic Acids Research. PMID 33823552 DOI: 10.1093/nar/gkab205   
2021 Lanigan-Atkins T, He X, Krogstad MJ, Pajerowski DM, Abernathy DL, Xu GNMN, Xu Z, Chung DY, Kanatzidis MG, Rosenkranz S, Osborn R, Delaire O. Two-dimensional overdamped fluctuations of the soft perovskite lattice in CsPbBr. Nature Materials. PMID 33723420 DOI: 10.1038/s41563-021-00947-y   
2021 Ghalambaz M, Mohammed HI, Naghizadeh A, Islam MS, Younis O, Mahdi JM, Chatroudi IS, Talebizadehsardari P. Optimum Placement of Heating Tubes in a Multi-Tube Latent Heat Thermal Energy Storage. Materials (Basel, Switzerland). 14. PMID 33807894 DOI: 10.3390/ma14051232   
2021 Rahman H, Yarali E, Zolfagharian A, Serjouei A, Bodaghi M. Energy Absorption and Mechanical Performance of Functionally Graded Soft-Hard Lattice Structures. Materials (Basel, Switzerland). 14. PMID 33799821 DOI: 10.3390/ma14061366   
2021 Xia C, Kang W, Wang J, Wang W. Temperature Dependence of Internal Friction of Peptides. The Journal of Physical Chemistry. B. PMID 33689339 DOI: 10.1021/acs.jpcb.0c09056   
2021 Zhu Y, Chapman WG. Phase behavior and percolation in mixed patchy colloids. The Journal of Chemical Physics. 154: 134901. PMID 33832229 DOI: 10.1063/5.0039287   
2021 Ma F, Wang P. Power-law graphs with small diameter: Framework, structural properties, and average trapping time. Physical Review. E. 103: 022318. PMID 33736093 DOI: 10.1103/PhysRevE.103.022318   
2021 Luo K, Subhash G, Spearot DE. On shockwave propagation and attenuation in poly(ethylene glycol) diacrylate hydrogels. Journal of the Mechanical Behavior of Biomedical Materials. 118: 104423. PMID 33752092 DOI: 10.1016/j.jmbbm.2021.104423   
2021 Abdallah MM, Müller S, González de Castilla A, Gurikov P, Matias AA, Bronze MDR, Fernández N. Physicochemical Characterization and Simulation of the Solid-Liquid Equilibrium Phase Diagram of Terpene-Based Eutectic Solvent Systems. Molecules (Basel, Switzerland). 26. PMID 33806853 DOI: 10.3390/molecules26061801   
2021 Chu W, Prezhdo OV. Concentric Approximation for Fast and Accurate Numerical Evaluation of Nonadiabatic Coupling with Projector Augmented-Wave Pseudopotentials. The Journal of Physical Chemistry Letters. 3082-3089. PMID 33750138 DOI: 10.1021/acs.jpclett.0c03853   
2021 Tabe H, Kobayashi K, Fujii H, Watanabe M. Molecular dynamics study on characteristics of reflection and condensation molecules at vapor-liquid equilibrium state. Plos One. 16: e0248660. PMID 33725026 DOI: 10.1371/journal.pone.0248660   
2021 Saller MAC, Kelly A, Geva E. Benchmarking Quasiclassical Mapping Hamiltonian Methods for Simulating Cavity-Modified Molecular Dynamics. The Journal of Physical Chemistry Letters. 3163-3170. PMID 33755487 DOI: 10.1021/acs.jpclett.1c00158   
2021 Yagi T, Sato H. Self-consistent construction of bridge functional based on the weighted density approximation. The Journal of Chemical Physics. 154: 124113. PMID 33810648 DOI: 10.1063/5.0046630   
2021 Liu L, Gadde SN, Stevens RJAM. Universal Wind Profile for Conventionally Neutral Atmospheric Boundary Layers. Physical Review Letters. 126: 104502. PMID 33784136 DOI: 10.1103/PhysRevLett.126.104502   
2021 Serejo JAS, Pereira JS, Mouta R, Rego LGC. Sluggish anion transport provides good kinetic stability to the anhydrous anti-perovskite solid electrolyte LiOCl. Physical Chemistry Chemical Physics : Pccp. PMID 33730138 DOI: 10.1039/d1cp00593f   
2021 Burrows SA, Korotkin I, Smoukov SK, Boek E, Karabasov S. Benchmarking of Molecular Dynamics Force Fields for Solid-Liquid and Solid-Solid Phase Transitions in Alkanes. The Journal of Physical Chemistry. B. PMID 33724846 DOI: 10.1021/acs.jpcb.0c07587   
2021 Armstrong C, Peng Y. Numerical simulations of capsule deformation using a dual time-stepping lattice Boltzmann method. Physical Review. E. 103: 023309. PMID 33735988 DOI: 10.1103/PhysRevE.103.023309   
2021 Pepona M, Shek ACM, Semprebon C, Krüger T, Kusumaatmaja H. Modeling ternary fluids in contact with elastic membranes. Physical Review. E. 103: 022112. PMID 33735964 DOI: 10.1103/PhysRevE.103.022112   
2021 Enninful HRNB, Schneider D, Enke D, Valiullin R. Impact of Geometrical Disorder on Phase Equilibria of Fluids and Solids Confined in Mesoporous Materials. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 33724041 DOI: 10.1021/acs.langmuir.0c03047   
2021 Dohm V, Wessel S. Exact Critical Casimir Amplitude of Anisotropic Systems from Conformal Field Theory and Self-Similarity of Finite-Size Scaling Functions in d≥2 Dimensions. Physical Review Letters. 126: 060601. PMID 33635708 DOI: 10.1103/PhysRevLett.126.060601   
2021 Kumar V, Sai GM, Verma R, Mitchell-Koch KR, Ray D, Aswal VK, Thareja P, Kuperkar K, Bahadur P. Tuning Cationic Micelle Properties with an Antioxidant Additive: A Molecular Perspective. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 33843215 DOI: 10.1021/acs.langmuir.1c00290   
2021 Peng J, Xie Y, Hu D, Lan Z. Analysis of bath motion in MM-SQC dynamics via dimensionality reduction approach: Principal component analysis. The Journal of Chemical Physics. 154: 094122. PMID 33685149 DOI: 10.1063/5.0039743