Research Output 1953 2019

2019

17 o solid-state nmr studies of zro 2 nanoparticles

Shen, L., Wu, X., Wang, Y., Wang, M., Chen, J., Li, Y., Huo, H., Hou, W., Ding, W., Gong, X. Q. & Peng, L., Feb 21 2019, In : Journal of Physical Chemistry C. 123, 7, p. 4158-4167 10 p.

Research output: Contribution to journalArticle

zirconium oxides
Zirconia
Oxygen
Nanoparticles
oxygen ions
methane monooxygenase
Methane
Iron
Chemical activation
Lewis Acids
2 Citations (Scopus)

Activation of Cellulose via Cooperative Hydroxyl-Catalyzed Transglycosylation of Glycosidic Bonds

Maliekkal, V., Maduskar, S., Saxon, D. J., Nasiri, M., Reineke, T. M., Neurock, M. & Dauenhauer, P. J., Mar 1 2019, In : ACS Catalysis. 9, 3, p. 1943-1955 13 p.

Research output: Contribution to journalArticle

Cellulose
Hydroxyl Radical
Chemical activation
Activation energy
Kinetics

Active-Site Heterogeneity of Lactate Dehydrogenase

Yin, H., Li, H., Grofe, A. & Gao, J., May 3 2019, In : ACS Catalysis. 9, 5, p. 4236-4246 11 p.

Research output: Contribution to journalArticle

L-Lactate Dehydrogenase
Conformations
Enzymes
Reaction rates
Infrared radiation

Activity-based protein profiling methods to study bacteria: The power of small-molecule electrophiles

Sharifzadeh, S., Shirley, J. D. & Carlson, E. E., Jan 1 2019, Current Topics in Microbiology and Immunology. Springer- Verlag, p. 23-48 26 p. (Current Topics in Microbiology and Immunology; vol. 420).

Research output: Chapter in Book/Report/Conference proceedingChapter

Biological Phenomena
Bacteria
Pharmaceutical Preparations
Proteins
Drug Discovery

Additive-Free Palladium-Catalyzed Decarboxylative Cross-Coupling of Aryl Chlorides

Daley, R. A., Liu, E. C. & Topczewski, J. J., Jun 21 2019, In : Organic Letters. 21, 12, p. 4734-4738 5 p.

Research output: Contribution to journalArticle

cross coupling
Palladium
carboxylates
Chlorides
palladium
1 Citation (Scopus)

Allylic azides: Synthesis, reactivity, and the Winstein rearrangement

Carlson, A. S. & Topczewski, J. J., Jan 1 2019, In : Organic and Biomolecular Chemistry. 17, 18, p. 4406-4429 24 p.

Research output: Contribution to journalReview article

Azides
azides (organic)
isomers
reactivity
synthesis

A Mn II Mn III -Peroxide Complex Capable of Aldehyde Deformylation

Magherusan, A. M., Kal, S., Nelis, D. N., Doyle, L. M., Farquhar, E. R., Que, L. & McDonald, A. R., Apr 16 2019, In : Angewandte Chemie - International Edition. 58, 17, p. 5718-5722 5 p.

Research output: Contribution to journalArticle

Peroxides
Aldehydes
Ribonucleotide Reductases
X ray absorption spectroscopy
Oxidants

A Multireference Ab Initio Study of the Diradical Isomers of Pyrazine

Scott, T., Nieman, R., Luxon, A., Zhang, B., Lischka, H., Gagliardi, L. & Parish, C. A., Mar 14 2019, In : Journal of Physical Chemistry A. 123, 10, p. 2049-2057 9 p.

Research output: Contribution to journalArticle

Pyrazines
pyrazines
Isomers
isomers
orbitals

A new equation of state for homo-polymers in dissipative particle dynamics

Minkara, M. S., Hembree, R., Jamadagni, S. N., Ghobadi, A. F., Eike, D. M. & Siepmann, I., Mar 28 2019, In : Journal of Chemical Physics. 150, 12, 124104.

Research output: Contribution to journalArticle

Open Access
Equations of state
Polymers
equations of state
polymers
virial coefficients

A Perfluorinated Carboxylic Sulfuric Anhydride: Microwave and Computational Studies of CF 3 COOSO 2 OH

Huff, A. K., MacKenzie, R. B., Smith, C. J. & Leopold, K. R., Mar 21 2019, In : Journal of Physical Chemistry A. 123, 11, p. 2237-2243 7 p.

Research output: Contribution to journalArticle

Anhydrides
anhydrides
Microwaves
microwaves
Cycloaddition

A quantitative FRET assay for the upstream cleavage activity of the integral membrane proteases human ZMPSTE24 and yeast Ste24

Hsu, E. T., Vervacke, J. S., Distefano, M. D. & Hrycyna, C. A., Jan 1 2019, Methods in Molecular Biology. Humana Press Inc., p. 279-293 15 p. (Methods in Molecular Biology; vol. 2009).

Research output: Chapter in Book/Report/Conference proceedingChapter

Peptide Hydrolases
Yeasts
Membranes
Mating Factor
Enzymes
1 Citation (Scopus)

Architectural Control of Isosorbide-Based Polyethers via Ring-Opening Polymerization

Saxon, D. J., Nasiri, M., Mandal, M., Maduskar, S., Dauenhauer, P. J., Cramer, C., Lapointe, A. M. & Reineke, T. M., Apr 3 2019, In : Journal of the American Chemical Society. 141, 13, p. 5107-5111 5 p.

Research output: Contribution to journalArticle

Open Access
Isosorbide
Polyethers
Ring opening polymerization
Polymerization
Sublimation
Open Access
Hamiltonians
Wave functions
Excited states
Absorption spectra
wave functions

Assessment of MC-PDFT Excitation Energies for a Set of QM/MM Models of Rhodopsins

Marín, M. D. C., De Vico, L., Dong, S., Gagliardi, L., Truhlar, D. G. & Olivucci, M., Mar 12 2019, In : Journal of Chemical Theory and Computation. 15, 3, p. 1915-1923 9 p.

Research output: Contribution to journalArticle

Rhodopsin
Excitation energy
Density functional theory
Chromophores
density functional theory

A strong dependence of the CH 3 internal rotation barrier on conformation in thioacetic acid: Microwave measurements and an energy decomposition analysis

Smith, C. J., Huff, A. K., Zhang, H., Mo, Y. & Leopold, K. R., Apr 7 2019, In : Journal of Chemical Physics. 150, 13, 134302.

Research output: Contribution to journalArticle

Open Access
Microwave measurement
Conformations
Microwave spectroscopy
methylidyne
Decomposition

Benzyne Cascade Reactions via Benzoxetenonium Ions and Their Rearrangements to o-Quinone Methides

Shen, H., Xiao, X. & Hoye, T. R., Mar 15 2019, In : Organic Letters. 21, 6, p. 1672-1675 4 p.

Research output: Contribution to journalArticle

quinones
cascades
Ions
carbon
isomerization
1 Citation (Scopus)

Bimetallic nickel-lutetium complexes: tuning the properties and catalytic hydrogenation activity of the Ni site by varying the Lu coordination environment

Ramirez, B. L., Sharma, P., Eisenhart, R. J., Gagliardi, L. & Lu, C. C., Jan 1 2019, In : Chemical Science. 10, 11, p. 3375-3384 10 p.

Research output: Contribution to journalArticle

Open Access
Lutetium
Styrene
Nickel
Catalyst supports
Cyclic voltammetry
2 Citations (Scopus)

Biological impact of nanoscale lithium intercalating complex metal oxides to model bacterium B. subtilis

Feng, Z. V., Miller, B. R., Linn, T. G., Pho, T., Hoang, K. N. L., Hang, M. N., Mitchell, S. L., Hernandez, R. T., Carlson, E. E. & Hamers, R. J., Jan 1 2019, In : Environmental Science: Nano. 6, 1, p. 305-314 10 p.

Research output: Contribution to journalArticle

Coordination Complexes
Metal complexes
lithium
Lithium
Oxides

Bis(imido)vanadium(V)-Catalyzed [2+2+1] Coupling of Alkynes and Azobenzenes Giving Multisubstituted Pyrroles

Kawakita, K., Beaumier, E. P., Kakiuchi, Y., Tsurugi, H., Tonks, I. & Mashima, K., Mar 13 2019, In : Journal of the American Chemical Society. 141, 10, p. 4194-4198 5 p.

Research output: Contribution to journalArticle

Vanadium
Pyrroles
Azobenzene
Alkynes
Aniline

Carbohydrate-Based Polymer Brushes Prevent Viral Adsorption on Electrostatically Heterogeneous Interfaces

Kumar, R., Kratzer, D., Cheng, K., Prisby, J., Sugai, J., Giannobile, W. V. & Lahann, J., Jan 1 2019, In : Macromolecular Rapid Communications. 40, 1, 1800530.

Research output: Contribution to journalArticle

Brushes
Carbohydrates
Polymers
Adsorption
Binding sites

Carborane RAFT agents as tunable and functional molecular probes for polymer materials

Messina, M. S., Graefe, C. T., Chong, P., Ebrahim, O. M., Pathuri, R. S., Bernier, N. A., Mills, H. A., Rheingold, A. L., Frontiera, R. R., Maynard, H. D. & Spokoyny, A. M., Apr 7 2019, In : Polymer Chemistry. 10, 13, p. 1660-1667 8 p.

Research output: Contribution to journalArticle

Molecular Probes
Polymers
Affinity Labels
Polymerization
Labels

Cardiac Muscle Membrane Stabilization in Myocardial Reperfusion Injury

Houang, E. M., Bartos, J. A., Hackel, B. J., Lodge, T. P., Yannopoulos, D., Bates, F. S. & Metzger, J. M., Apr 1 2019, In : JACC: Basic to Translational Science. 4, 2, p. 275-287 13 p.

Research output: Contribution to journalReview article

Open Access
Myocardial Reperfusion Injury
Myocardium
Membranes
Muscles
Heart Diseases
1 Citation (Scopus)

Catalytic hydrogen atom transfer from hydrosilanes to vinylarenes for hydrosilylation and polymerization

Asgari, P., Hua, Y., Bokka, A., Thiamsiri, C., Prasitwatcharakorn, W., Karedath, A., Chen, X., Sardar, S., Yum, K., Leem, G., Pierce, B. S., Nam, K., Gao, J. & Jeon, J., Feb 1 2019, In : Nature Catalysis. 2, 2, p. 164-173 10 p.

Research output: Contribution to journalArticle

Hydrosilylation
Lewis Bases
Polymerization
Hydrogen
Atoms
1 Citation (Scopus)

Chemiresistive Detection of Gaseous Hydrocarbons and Interrogation of Charge Transport in Cu[Ni(2,3-pyrazinedithiolate) 2 ] by Gas Adsorption

Aubrey, M. L., Kapelewski, M. T., Melville, J. F., Oktawiec, J., Presti, D., Gagliardi, L. & Long, J. R., Mar 27 2019, In : Journal of the American Chemical Society. 141, 12, p. 5005-5013 9 p.

Research output: Contribution to journalArticle

Gas adsorption
Adsorbates
Hydrocarbons
Adsorption
Charge transfer

Chemoselectivity for Alkene Cleavage by Palladium-Catalyzed Intramolecular Diazo Group Transfer from Azide to Alkene

Frost, G. B., Mittelstaedt, M. N. & Douglas, C. J., Feb 1 2019, In : Chemistry - A European Journal. 25, 7, p. 1727-1732 6 p.

Research output: Contribution to journalArticle

Azides
Palladium
Alkenes
Olefins
Cycloaddition
1 Citation (Scopus)

Column selection for comprehensive two-dimensional liquid chromatography using the hydrophobic subtraction model

Lindsey, R. K., Eggimann, B. L., Stoll, D. R., Carr, P. W., Schure, M. R. & Siepmann, I., Mar 29 2019, In : Journal of Chromatography A. 1589, p. 47-55 9 p.

Research output: Contribution to journalArticle

Liquid chromatography
Liquid Chromatography
Screening
Intuition

Computational Prediction and Experimental Verification of ϵ-Caprolactone Ring-Opening Polymerization Activity by an Aluminum Complex of an Indolide/Schiff-Base Ligand

Mandal, M., Luke, A. M., Dereli, B., Elwell, C. E., Reineke, T. M., Tolman, W. B. & Cramer, C., Feb 1 2019, In : ACS Catalysis. 9, 2, p. 885-889 5 p.

Research output: Contribution to journalArticle

Schiff Bases
Transesterification
Ring opening polymerization
Aluminum
Screening

Computational Thermochemistry of Mono- and Dinuclear Tin Alkyls Used in Vapor Deposition Processes

Harkins, R. P., Cramer, C. & Gladfelter, W. L., Feb 21 2019, In : Journal of Physical Chemistry A. 123, 7, p. 1451-1460 10 p.

Research output: Contribution to journalArticle

Thermochemistry
Vapor deposition
Tin
thermochemistry
tin
Open Access
Physical chemistry
Potential energy surfaces
physical chemistry
electronic spectra
Physics
Scattering
Angular distribution
Computer simulation
products
scattering

Cross-linker Chemistry Determines the Uptake Potential of Perfluorinated Alkyl Substances by β-Cyclodextrin Polymers

Xiao, L., Ching, C., Ling, Y., Nasiri, M., Klemes, M. J., Reineke, T. M., Helbling, D. E. & Dichtel, W. R., Jan 1 2019, In : Macromolecules.

Research output: Contribution to journalArticle

Cyclodextrins
perfluorooctanoic acid
Polymers
Cytidine Diphosphate
Acids

Cysteine-ethylation of tissue-extracted membrane proteins as a tool to detect conformational states by solid-state NMR spectroscopy

Weber, D. K., Bader, T., Larsen, E. K., Wang, S., Tata, G., Distefano, M. D. & Veglia, G., Jan 1 2019, Methods in Enzymology. Shukla, A. K. (ed.). Academic Press Inc., p. 281-304 24 p. (Methods in Enzymology; vol. 621).

Research output: Chapter in Book/Report/Conference proceedingChapter

Nuclear magnetic resonance spectroscopy
Cysteine
Membrane Proteins
Magnetic Resonance Spectroscopy
Nuclear magnetic resonance
Sarcomeres
Nucleic Acids
Troponin
Cytoplasm
Biological Phenomena
1 Citation (Scopus)

Dative Directing Group Effects in Ti-Catalyzed [2+2+1] Pyrrole Synthesis: Chemo- and Regioselective Alkyne Heterocoupling

Chiu, H. C., See, X. Y. & Tonks, I., Jan 4 2019, In : ACS Catalysis. 9, 1, p. 216-223 8 p.

Research output: Contribution to journalArticle

Regioselectivity
Pyrroles
Alkynes
Catalysts
Cycloaddition

Deep neural network learning of complex binary sorption equilibria from molecular simulation data

Sun, Y., Dejaco, R. F. & Siepmann, I., Jan 1 2019, In : Chemical Science. 10, 16, p. 4377-4388 12 p.

Research output: Contribution to journalArticle

Open Access
Zeolites
Sorption
Silicon Dioxide
Neural networks
Water
1 Citation (Scopus)

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

Nucleic acids
Nucleic Acids
Proteins
2 Citations (Scopus)

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

Polyacetylenes
Aromatic polymers
Density functional theory
Wave functions

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

Excipients
Dispersions
Solubility
Molecules
Nanostructured materials
glycidol
Cyclic Ethers
Ethylene Oxide
Ethers
cleavage
3 Citations (Scopus)

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

Metals
Binding energy
Nucleation
Dendrites (metallography)
Lithium

Editorial

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

Research output: Contribution to journalEditorial

Editorial

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

Research output: Contribution to journalEditorial

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

Research output: Contribution to journalArticle

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

Lithium Compounds
Lithium compounds
Electrodes
Cathodes
X ray diffraction

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

Thiophenes
thiophenes
conjugation
oligomers
Oligomers

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

Ionic Liquids
Polyethylene oxides
Ionic liquids
Anions
Cations

Enantioselective C2-Alkylation of Indoles through a Redox-Relay Heck Reaction of 2-Indole Triflates

Race, N. J., Yuan, Q. & Sigman, M. S., Jan 7 2019, In : Chemistry - A European Journal. 25, 2, p. 512-515 4 p.

Research output: Contribution to journalArticle

Indoles
Alkylation
Olefins
Bearings (structural)
Enantioselectivity
2 Citations (Scopus)

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

Triazoles
Alkynes
Azides
Cycloaddition
Cycloaddition Reaction

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

Metals
Catalysts
Acids
Density functional theory
Hafnium