Research Output

2019

Dehydra-Decyclization of Tetrahydrofuran on H-ZSM5: Mechanisms, Pathways, and Transition State Entropy

Li, S., Abdelrahman, O. A., Kumar, G., Tsapatsis, M., Vlachos, D. G., Caratzoulas, S. & Dauenhauer, P. J., Jan 1 2019, In : ACS Catalysis. 9, 11, p. 10279-10293 15 p.

Research output: Contribution to journalArticle

1 Scopus citations

Delivery of Proteins and Nucleic Acids: Achievements and Challenges

Reineke, T. M., Raines, R. T. & Rotello, V. M., Feb 20 2019, In : Bioconjugate Chemistry. 30, 2, p. 261-262 2 p.

Research output: Contribution to journalEditorial

Open Access
2 Scopus citations

Density matrix renormalization group pair-density functional theory (DMRG-PDFT): Singlet-triplet gaps in polyacenes and polyacetylenes

Sharma, P., Bernales, V., Knecht, S., Truhlar, D. G. & Gagliardi, L., Jan 1 2019, In : Chemical Science. 10, 6, p. 1716-1723 8 p.

Research output: Contribution to journalArticle

Open Access
14 Scopus citations

Designer excipients enable oral delivery of poorly soluble drugs

Ting, J. M., Bates, F. S. & Reineke, T. M., Jan 1 2019, Society for Biomaterials Annual Meeting and Exposition 2019: The Pinnacle of Biomaterials Innovation and Excellence - Transactions of the 42nd Annual Meeting. Society for Biomaterials, 1 p. (Transactions of the Annual Meeting of the Society for Biomaterials and the Annual International Biomaterials Symposium; vol. 40).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2ς+ state of OH by molecular hydrogen

Shu, Y., Kryven, J., Sampaio De Oliveira-Filho, A. G., Zhang, L., Song, G. L., Li, S. L., Meana-Pañeda, R., Fu, B., Bowman, J. M. & Truhlar, D. G., Sep 14 2019, In : Journal of Chemical Physics. 151, 10, 104311.

Research output: Contribution to journalArticle

Open Access
2 Scopus citations

Dispersion Forces: Neither Fluctuating Nor Dispersing

Truhlar, D. G., Aug 13 2019, In : Journal of Chemical Education. 96, 8, p. 1671-1675 5 p.

Research output: Contribution to journalArticle

1 Scopus citations

Dispersity and architecture driven self-assembly and confined crystallization of symmetric branched block copolymers

Pitet, L. M., Chamberlain, B. M., Hauser, A. W. & Hillmyer, M. A., Oct 21 2019, In : Polymer Chemistry. 10, 39, p. 5385-5395 11 p.

Research output: Contribution to journalArticle

1 Scopus citations
2 Scopus citations

Double-click enables synthesis of chemical libraries for drug discovery

Topczewski, J. J. & Liu, E. C., Oct 1 2019, In : Nature. 574, 7776, p. 42-43 2 p.

Research output: Contribution to journalComment/debate

Open Access

Dual Lithiophilic Structure for Uniform Li Deposition

Yuan, S., Bao, J. L., Li, C., Xia, Y., Truhlar, D. G. & Wang, Y., Mar 20 2019, In : ACS Applied Materials and Interfaces. 11, 11, p. 10616-10623 8 p.

Research output: Contribution to journalArticle

9 Scopus citations

Dyeing to Degrade: A Bioplastics Experiment for College and High School Classrooms

Knutson, C. M., Hilker, A. P., Tolstyka, Z. P., Anderson, C. B., Wilbon, P. A., Mathers, R. T., Wentzel, M. T., Perkins, A. L. & Wissinger, J. E., Nov 12 2019, In : Journal of Chemical Education. 96, 11, p. 2565-2573 9 p.

Research output: Contribution to journalArticle

Editorial

Hillmyer, M. A., Apr 9 2019, In : Macromolecules. 52, 7, p. 2629-2630 2 p.

Research output: Contribution to journalEditorial

Open Access

Editorial

Hillmyer, M. A., Oct 8 2019, In : Macromolecules. 52, 19, 1 p.

Research output: Contribution to journalEditorial

Open Access

Editorial

Hillmyer, M. A., Aug 13 2019, In : Macromolecules. 52, 15, p. 5443-5444 2 p.

Research output: Contribution to journalEditorial

Open Access

Editorial

Siepmann, J. I., Kofke, D. A. & Brennecke, J. F., Sep 12 2019, In : Journal of Chemical and Engineering Data. 64, 9, 1 p.

Research output: Contribution to journalEditorial

Open Access

Editorial

Hillmyer, M. A., Dec 24 2019, In : Macromolecules. 52, 24, p. 9425-9426 2 p.

Research output: Contribution to journalEditorial

Open Access

Editorial

Hillmyer, M. A., Jan 8 2019, In : Macromolecules. 52, 1, p. 1-2 2 p.

Research output: Contribution to journalEditorial

Open Access

Effective Electrochemical Charge Storage in the High-Lithium Compound Li 8 ZrO 6

Tran, N., Spindler, B. D., Yakovenko, A. A., Wiaderek, K. M., Chapman, K. W., Huang, S., Smyrl, W. H., Truhlar, D. G. & Stein, A., Feb 25 2019, In : ACS Applied Energy Materials. 2, 2, p. 1274-1287 14 p.

Research output: Contribution to journalArticle

Effect of extending conjugation: Via thiophene-based oligomers on the excited state electron transfer rates to ZnO nanocrystals

Oehrlein, A. N., Sanchez-Diaz, A., Goff, P. C., Planells, M., Robertson, N., Blank, D. A. & Gladfelter, W. L., Jan 1 2019, In : Physical Chemistry Chemical Physics. 21, 13, p. 6991-6998 8 p.

Research output: Contribution to journalArticle

Effect of Ion Concentration on the Formation of Bicontinuous Microemulsions in Partially Charged Ternary Polymer Blends

Shim, J., Xie, S., Bates, F. S. & Lodge, T. P., Dec 10 2019, In : Macromolecules. 52, 23, p. 9416-9424 9 p.

Research output: Contribution to journalArticle

Effect of Ionic Liquid Components on the Coil Dimensions of PEO

Kharel, A. & Lodge, T. P., Apr 23 2019, In : Macromolecules. 52, 8, p. 3123-3130 8 p.

Research output: Contribution to journalArticle

3 Scopus citations

Effect of primary particle size and aggregate size of modified graphene oxide on toughening of unsaturated polyester resin

He, S., Liu, K., Macosko, C. W. & Stein, A., Oct 1 2019, In : Polymer Composites. 40, 10, p. 3886-3894 9 p.

Research output: Contribution to journalArticle

Electrostatically enhanced phosphoric acids and their applications in asymmetric friedel-crafts alkylations

Ma, J. & Kass, S. R., Sep 6 2019, In : Journal of Organic Chemistry. 84, 17, p. 11125-11134 10 p.

Research output: Contribution to journalArticle

1 Scopus citations

Enantioselective Copper Catalyzed Alkyne-Azide Cycloaddition by Dynamic Kinetic Resolution

Liu, E. C. & Topczewski, J. J., Apr 3 2019, In : Journal of the American Chemical Society. 141, 13, p. 5135-5138 4 p.

Research output: Contribution to journalArticle

17 Scopus citations

Engineering in Vivo Production of α-Branched Polyesters

Dong, H., Liffland, S., Hillmyer, M. A. & Chang, M. C. Y., Oct 23 2019, In : Journal of the American Chemical Society. 141, 42, p. 16877-16883 7 p.

Research output: Contribution to journalArticle

Enhanced Activity of Heterogeneous Pd(II) Catalysts on Acid-Functionalized Metal-Organic Frameworks

Otake, K. I., Ye, J., Mandal, M., Islamoglu, T., Buru, C. T., Hupp, J. T., Delferro, M., Truhlar, D. G., Cramer, C. & Farha, O. K., Jan 1 2019, In : ACS Catalysis. p. 5383-5390 8 p.

Research output: Contribution to journalArticle

8 Scopus citations

Enhanced Fe-Centered Redox Flexibility in Fe-Ti Heterobimetallic Complexes

Moore, J. T., Chatterjee, S., Tarrago, M., Clouston, L. J., Sproules, S., Bill, E., Bernales, V., Gagliardi, L., Ye, S., Lancaster, K. M. & Lu, C. C., May 6 2019, In : Inorganic chemistry. 58, 9, p. 6199-6214 16 p.

Research output: Contribution to journalArticle

Open Access
5 Scopus citations

Entropically Driven Macrolide Polymerizations for the Synthesis of Aliphatic Polyester Copolymers Using Titanium Isopropoxide

Amador, A. G., Watts, A., Neitzel, A. E. & Hillmyer, M. A., Mar 26 2019, In : Macromolecules. 52, 6, p. 2371-2383 13 p.

Research output: Contribution to journalArticle

3 Scopus citations

Evaluating Large-Scale STEM Outreach Efficacy with a Consistent Theme: Thermodynamics for Elementary School Students

Dewilde, J. F., Rangnekar, E. P., Ting, J. M., Franek, J. E., Bates, F. S., Hillmyer, M. A. & Blank, D. A., Feb 5 2019, In : ACS Omega. 4, 2, p. 2661-2668 8 p.

Research output: Contribution to journalArticle

Open Access
1 Scopus citations

Evaluating the Advantages of Using 3D-Enriched Fragments for Targeting BET Bromodomains

Johnson, J. A., Nicolaou, C. A., Kirberger, S. E., Pandey, A. K., Hu, H. & Pomerantz, W. C. K., Dec 12 2019, In : ACS Medicinal Chemistry Letters. 10, 12, p. 1648-1654 7 p.

Research output: Contribution to journalArticle

1 Scopus citations

Facile background discrimination in femtosecond stimulated raman spectroscopy using a dual-frequency raman pump technique

Bera, K., Kwang, S. Y., Cassabaum, A. A., Rich, C. C. & Frontiera, R. R., Sep 19 2019, In : Journal of Physical Chemistry A. 123, 37, p. 7932-7939 8 p.

Research output: Contribution to journalArticle

1 Scopus citations

Facile benchtop reactor design using dendrimer-templating technology for the fabrication of polyethyleneimine-coated CuO nanoparticles on the gram scale

Ethridge, A. L., Gallagher, M. J., Hudson-Smith, N. V., Finley, D., Ahsan, A., Howard Fairbrother, D., Haynes, C. L., Hamers, R. J. & Curry, M. L., Jul 1 2019, In : Journal of Vacuum Science and Technology A: Vacuum, Surfaces and Films. 37, 4, 041402.

Research output: Contribution to journalArticle

Facile Conversion of syn-[Fe IV (O)(TMC)] 2+ into the anti Isomer via Meunier's Oxo–Hydroxo Tautomerism Mechanism

Prakash, J., Sheng, Y., Draksharapu, A., Klein, J. E. M. N., Cramer, C. J. & Que, L., Feb 11 2019, In : Angewandte Chemie - International Edition. 58, 7, p. 1995-1999 5 p.

Research output: Contribution to journalArticle

Open Access
1 Scopus citations

Far-Field Super-Resolution Vibrational Spectroscopy

Graefe, C. T., Punihaole, D., Harris, C. M., Lynch, M. J., Leighton, R. & Frontiera, R. R., Jun 28 2019, In : Analytical chemistry. 91, 14, p. 8723-8731 9 p.

Research output: Contribution to journalArticle

Open Access
5 Scopus citations

Ferrocene Acidity and C-H Bond Dissociation Energy via Experiment and Theory #

Speetzen, B. & Kass, S. R., Jun 21 2019, In : Journal of Physical Chemistry A. 123, 28, p. 6016-6021 6 p.

Research output: Contribution to journalArticle

1 Scopus citations

Fragmentation of 1,2-Polybutadiene- block-Poly(ethylene oxide) Micelles in Imidazolium-Based Ionic Liquids

Early, J. T. & Lodge, T. P., Sep 24 2019, In : Macromolecules. 52, 18, p. 7089-7101 13 p.

Research output: Contribution to journalArticle

2 Scopus citations

Full-dimensional three-state potential energy surfaces and state couplings for photodissociation of thiophenol

Zhang, L., Truhlar, D. G. & Sun, S., Oct 21 2019, In : Journal of Chemical Physics. 151, 15, 154306.

Research output: Contribution to journalArticle

Open Access

Fully Quantum Embedding with Density Functional Theory for Full Configuration Interaction Quantum Monte Carlo

Petras, H. R., Graham, D. S., Ramadugu, S. K., Goodpaster, J. D. & Shepherd, J. J., Oct 8 2019, In : Journal of Chemical Theory and Computation. 15, 10, p. 5332-5342 11 p.

Research output: Contribution to journalArticle

2 Scopus citations
Open Access

Globally correlated conformational entropy underlies positive and negative cooperativity in a kinase’s enzymatic cycle

Wang, Y., V.S, M., Kim, J., Li, G., Ahuja, L. G., Aoto, P., Taylor, S. S. & Veglia, G., Dec 1 2019, In : Nature communications. 10, 1, 799.

Research output: Contribution to journalArticle

Open Access
5 Scopus citations

Glycopolycation-DNA Polyplex Formulation N/P Ratio Affects Stability, Hemocompatibility, and in Vivo Biodistribution

Phillips, H. R., Tolstyka, Z. P., Hall, B. C., Hexum, J. K., Hackett, P. B. & Reineke, T. M., Apr 8 2019, In : Biomacromolecules. 20, 4, p. 1530-1544 15 p.

Research output: Contribution to journalArticle

2 Scopus citations

Group 4 Diarylmetallocenes as Bespoke Aryne Precursors for Titanium-Catalyzed [2 + 2 + 2] Cycloaddition of Arynes and Alkynes

Reiner, B. R. & Tonks, I. A., Aug 19 2019, In : Inorganic chemistry. 58, 16, p. 10508-10515 8 p.

Research output: Contribution to journalArticle

1 Scopus citations

Heats of Adsorption of N2, CO, Ar, and CH4 versus Coverage on the Zr-Based MOF NU-1000: Measurements and DFT Calculations

Vissers, G. O., Zhang, W., Vilches, O. E., Liu, W-G., Yu, H. S., Truhlar, D. G. & Campbell, C. T., Mar 21 2019, In : Journal of Physical Chemistry C. 123, 11, p. 6586-6591 6 p.

Research output: Contribution to journalArticle

1 Scopus citations

Highlighting 10 Years of NIST Cooperation and Service to the Thermophysical Properties Data Community

Brennecke, J. F., Kofke, D. A., Kroon, M., Mathias, P. M., Paulechka, E., Sadowski, G., Siepmann, J. I. & Wu, J., Oct 10 2019, In : Journal of Chemical and Engineering Data. 64, 10, p. 4191-4192 2 p.

Research output: Contribution to journalEditorial

Open Access

HLE17: An Efficient Way to Predict Band Gaps of Complex Materials

Choudhuri, I. & Truhlar, D. G., Jun 18 2019, In : Journal of Physical Chemistry C. 123, 28, p. 17416-17424 9 p.

Research output: Contribution to journalArticle

2 Scopus citations

Hydrogen Atom or Proton Coupled Electron Transfer? C-H Bond Activation by Transition-Metal Oxides

Gaggioli, C. A., Sauer, J. & Gagliardi, L., Jan 1 2019, In : Journal of the American Chemical Society. 141, 37, p. 14603-14611 9 p.

Research output: Contribution to journalArticle

Hydrolytically-degradable homo- and copolymers of a strained exocyclic hemiacetal ester

Neitzel, A. E., Barreda, L., Trotta, J. T., Fahnhorst, G. W., Haversang, T. J., Hoye, T. R., Fors, B. P. & Hillmyer, M. A., Sep 7 2019, In : Polymer Chemistry. 10, 33, p. 4573-4583 11 p.

Research output: Contribution to journalArticle

1 Scopus citations

Identification Schemes for Metal-Organic Frameworks To Enable Rapid Search and Cheminformatics Analysis

Bucior, B. J., Rosen, A. S., Haranczyk, M., Yao, Z., Ziebel, M. E., Farha, O. K., Hupp, J. T., Siepmann, J. I., Aspuru-Guzik, A. & Snurr, R. Q., Nov 6 2019, In : Crystal Growth and Design. 19, 11, p. 6682-6697 16 p.

Research output: Contribution to journalArticle

2 Scopus citations

Immunological Properties of Protein-Polymer Nanoparticles

Crooke, S. N., Zheng, J., Ganewatta, M. S., Guldberg, S. M., Reineke, T. M. & Finn, M. G., Jan 22 2019, In : ACS Applied Bio Materials. 2, 1, p. 93-103 11 p.

Research output: Contribution to journalArticle

1 Scopus citations