Research Output 1953 2019

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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

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
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
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
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
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
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
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

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

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

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

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

flexibility
Density functional theory
Metals
density functional theory
X ray absorption spectroscopy

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

glycolic acid
Polyesters
Macrolides
Copolymers
Titanium

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

Thermodynamics
Students
Economics
STEM (science, technology, engineering and mathematics)
Demonstrations

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., Cramer, C. & Que, L., Feb 11 2019, In : Angewandte Chemie - International Edition. 58, 7, p. 1995-1999 5 p.

Research output: Contribution to journalArticle

Isomers
Isomerization
Ligands
Atoms
Water
Ladders
Density functional theory
density functional theory
Electron correlations
Wave functions
1 Citation (Scopus)

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

Wang, Y., V.S, M., Kim, J. 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
Entropy
enzymes
Phosphotransferases
entropy
cycles

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

Methacrylates
DNA
Polymers
Genes
Coagulation
1 Citation (Scopus)

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

Carbon Monoxide
Discrete Fourier transforms
Metals
Adsorption
heat

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 Nano Materials. 2, 1, p. 93-103

Research output: Contribution to journalArticle

Indirect potentiometric determination of polyquaternium polymer concentrations by equilibrium binding to 1-dodecyl sulfate

Anderson, E. L., Samaniego, P. D. & Buhlmann, P., Jan 1 2019, In : Analytical Sciences. 35, 6, p. 679-684 6 p.

Research output: Contribution to journalArticle

Open Access
Polymers
Anionic surfactants
Epichlorohydrin
Membranes
Ion exchangers

Influence of Cholesterol and Bilayer Curvature on the Interaction of PPO-PEO Block Copolymers with Liposomes

Zhang, W., Coughlin, M. L., Metzger, J. M., Hackel, B. J., Bates, F. S. & Lodge, T. P., Jun 4 2019, In : Langmuir. 35, 22, p. 7231-7241 11 p.

Research output: Contribution to journalArticle

Polyphenylene oxides
Liposomes
Cholesterol
cholesterol
Polyethylene oxides