Research Output 1953 2020

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2020

Biorelevant polyanions stabilize fibrin against mechanical and proteolytic decomposition: Effects of polymer size and electric charge

Komorowicz, E., Balázs, N., Tanka-Salamon, A., Varga, Z., Szabó, L., Bóta, A., Longstaff, C. & Kolev, K., Feb 2020, In : Journal of the Mechanical Behavior of Biomedical Materials. 102, 103459.

Research output: Contribution to journalArticle

Electric charge
Fibrin
Heparin
Polymers
Polyphosphates

DJ-1 can form β-sheet structured aggregates that co-localize with pathological amyloid deposits

Solti, K., Kuan, W. L., Fórizs, B., Kustos, G., Mihály, J., Varga, Z., Herberth, B., Moravcsik, É., Kiss, R., Kárpáti, M., Mikes, A., Zhao, Y., Imre, T., Rochet, J. C., Aigbirhio, F., Williams-Gray, C. H., Barker, R. A. & Tóth, G., Feb 2020, In : Neurobiology of Disease. 134, 104629.

Research output: Contribution to journalArticle

Open Access
Physiological Phenomena
Lewy Bodies
Neurofibrillary Tangles
Amyloid Plaques
Neurodegenerative Diseases
2019
2 Citations (Scopus)

(CDC)-Rhodium-catalyzed hydroallylation of vinylarenes and 1,3-dienes with allyltrifluoroborates

Marcum, J. S., Cervarich, T. N., Manan, R. S., Roberts, C. C. & Meek, S. J., May 22 2019, In : ACS Catalysis. 9, 7, p. 5881-5889 9 p.

Research output: Contribution to journalArticle

Rhodium
Hydrides
Nucleophiles
Deuterium
Protonation
1 Citation (Scopus)

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

3-Amino-chromanes and Tetrahydroquinolines as Selective 5-HT2B, 5-HT7, or σ1 Receptor Ligands

Porter, M. R., Xiao, H., Wang, J., Smith, S. B. & Topczewski, J. J., Oct 10 2019, In : ACS Medicinal Chemistry Letters. 10, 10, p. 1436-1442 7 p.

Research output: Contribution to journalArticle

G-Protein-Coupled Receptors
Ligands
Oxidative stress
Neurotransmitter Agents
Assays

Accurate Binding Energies for Lithium Polysulfides and Assessment of Density Functionals for Lithium-Sulfur Battery Research

He, Q., Liao, X., Xia, L., Li, Z., Wang, H., Zhao, Y. & Truhlar, D. G., Aug 29 2019, In : Journal of Physical Chemistry C. 123, 34, p. 20737-20747 11 p.

Research output: Contribution to journalArticle

lithium sulfur batteries
polysulfides
Polysulfides
Atomization
Binding energy

Acid p Ka Dependence in O-O Bond Heterolysis of a Nonheme FeIII-OOH Intermediate to Form a Potent FeV=O Oxidant with Heme Compound I-Like Reactivity

Xu, S., Draksharapu, A., Rasheed, W. & Que, L., Oct 9 2019, In : Journal of the American Chemical Society. 141, 40, p. 16093-16107 15 p.

Research output: Contribution to journalArticle

Heme
Oxidants
ethylenediamine
Cyclohexane
Ketones
2 Citations (Scopus)
methane monooxygenase
Methane
Iron
Chemical activation
Lewis Acids
3 Citations (Scopus)

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

Maliekkal, V. J., Maduskar, S., Saxon, D., 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

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
Chlorides
palladium
Salts

Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal-Organic Framework Database: CoRE MOF 2019

Chung, Y. G., Haldoupis, E., Bucior, B. J., Haranczyk, M., Lee, S., Zhang, H., Vogiatzis, K. D., Milisavljevic, M., Ling, S., Camp, J. S., Slater, B., Siepmann, J. I., Sholl, D. S. & Snurr, R. Q., Jan 1 2019, In : Journal of Chemical and Engineering Data.

Research output: Contribution to journalArticle

Metals
Physical properties
Crystal structure
Topology
Crystals
carbopol 940
Caco-2 Cells
Maintenance
Cell Membrane
Pharmaceutical Preparations
2 Citations (Scopus)

Aliphatic Polyester Thermoplastic Elastomers Containing Hydrogen-Bonding Ureidopyrimidinone Endgroups

Watts, A. & Hillmyer, M. A., Jul 8 2019, In : Biomacromolecules. 20, 7, p. 2598-2609 12 p.

Research output: Contribution to journalArticle

Thermoplastic elastomers
Polyesters
Stress relaxation
Hydrogen bonds
Homopolymerization

A microwave and computational study of trifluoroacetic anhydride

Love, N., Smith, C. J., Huff, A. K. & Leopold, K. R., Nov 2019, In : Journal of molecular spectroscopy. 365, 111210.

Research output: Contribution to journalArticle

trifluoroacetic anhydride
Microwave spectroscopy
Hamiltonians
microwave spectra
anhydrides
1 Citation (Scopus)

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
2 Citations (Scopus)

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
1 Citation (Scopus)

An improved 96 well plate format lipid quantification assay for standardisation of experiments with extracellular vesicles

Visnovitz, T., Osteikoetxea, X., Sódar, B. W., Mihály, J., Lőrincz, P., Vukman, K. V., Tóth, E. Á., Koncz, A., Székács, I., Horváth, R., Varga, Z. & Buzás, E. I., Jan 1 2019, In : Journal of Extracellular Vesicles. 8, 1, 1565263.

Research output: Contribution to journalArticle

Lipids
Proteins
Extracellular Vesicles
Lipid Bilayers
Liposomes
1 Citation (Scopus)

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
4 Citations (Scopus)

A quantitative study of the structure–activity relationship in hierarchical zeolites using liquid-phase reactions

Xu, D., Abdelrahman, O., Ahn, S. H., Guefrachi, Y., Kuznetsov, A., Ren, L., Hwang, S., Khaleel, M., Al Hassan, S., Liu, D., Hong, S. B., Dauenhauer, P. & Tsapatsis, M., Mar 2019, In : AIChE Journal. 65, 3, p. 1067-1075 9 p.

Research output: Contribution to journalArticle

Zeolites
Liquids
Benzyl Alcohol
Alkylation
Multicarrier modulation
5 Citations (Scopus)

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

Saxon, D., 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

Assessing the Quality of Molecular Simulations for Vapor-Liquid Equilibria: An Analysis of the TraPPE Database

Eggimann, B. L., Sun, Y., Dejaco, R. F., Singh, R., Ahsan, M., Josephson, T. R. & Siepmann, I., Jan 1 2019, (Accepted/In press) In : Journal of Chemical and Engineering Data.

Research output: Contribution to journalArticle

Phase equilibria
Molecular modeling
Vapor pressure
Compressibility
Data acquisition
1 Citation (Scopus)

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
1 Citation (Scopus)

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
Excitation energy
Wave functions
Density functional theory
orbitals
self consistent fields

A versatile single-ion electrolyte with a Grotthuss-like Li conduction mechanism for dendrite-free Li metal batteries

Yuan, S., Bao, J. L., Wei, J., Xia, Y., Truhlar, D. G. & Wang, Y., Sep 2019, In : Energy and Environmental Science. 12, 9, p. 2741-2750 10 p.

Research output: Contribution to journalArticle

Dendrites (metallography)
electrolyte
Electrolytes
Metals
Ions

Bacterial Toxicity of Germanium Nanocrystals Induced by Doping with Boron and Phosphorus

Zhi, B., Yang, Y., Hudson-smith, N. V., Kortshagen, U. R. & Haynes, C. L., Aug 23 2019, In : ACS Applied Nano Materials. 2, 8, p. 4744-4755

Research output: Contribution to journalArticle

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

Bicontinuous Microemulsions in Partially Charged Ternary Polymer Blends

Shim, J., Bates, F. S. & Lodge, T. P., Jan 1 2019, (Accepted/In press) In : ACS Macro Letters. p. 1166-1171 6 p.

Research output: Contribution to journalArticle

Microemulsions
Polymer blends
Homopolymerization
Methacrylates
Polymers
6 Citations (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
1 Citation (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
3 Citations (Scopus)

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
Density functional theory
Chemical reactions
chemical reactions
density functional theory
Electron correlations

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
2 Citations (Scopus)

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
2 Citations (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

CdSe/CdS-poly(cyclohexylethylene) thin film luminescent solar concentrators

Connell, R., Keil, J., Peterson, C., Hillmyer, M. A. & Ferry, V. E., Oct 1 2019, In : APL Materials. 7, 10, 101123.

Research output: Contribution to journalArticle

Open Access
Solar concentrators
Thin films
Nanocrystals
Refractive index
Scattering
2 Citations (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

Chronic exposure to complex metal oxide nanoparticles elicits rapid resistance in: Shewanella oneidensis MR-1

Mitchell, S. L., Hudson-Smith, N. V., Cahill, M. S., Reynolds, B. N., Frand, S. D., Green, C. M., Wang, C., Hang, M. N., Hernandez, R. T., Hamers, R. J., Feng, Z. V., Haynes, C. L. & Carlson, E. E., Jan 1 2019, In : Chemical Science. 10, 42, p. 9768-9781 14 p.

Research output: Contribution to journalArticle

Open Access
Coordination Complexes
Oxides
Manganese
Nickel
Nanoparticles

Coating iron oxide nanoparticles with mesoporous silica reduces their interaction and impact on S. oneidensis MR-1

Buchman, J. T., Pho, T., Rodriguez, R. S., Feng, Z. V. & Haynes, C. L., Dec 2019, In : Chemosphere. 237, 124511.

Research output: Contribution to journalArticle

Iron oxides
Silicon Dioxide
Nanoparticles
iron oxide
coating
2 Citations (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
3 Citations (Scopus)

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. J., 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

Controlled Growth of Silver Nanoparticle Seeds Using Green Solvents

Chen, S. & Penn, L., Aug 7 2019, In : Crystal Growth and Design. 19, 8, p. 4332-4339 8 p.

Research output: Contribution to journalArticle

Silver
Seed
seeds
silver
Nanoparticles

Correlating Atomic-Scale Lattice and Nanoscale Structural Dynamics with Ultrafast Electron Microscopy

Reisbick, S. A. & Flannigan, D. J., Aug 1 2019, In : Microscopy and Microanalysis. 25, S2, p. 950-951

Research output: Contribution to journalArticle

Scattering
Angular distribution
Computer simulation
products
scattering