Research Output

2019

Valence ππ∗ Excitations in Benzene Studied by Multiconfiguration Pair-Density Functional Theory

Sharma, P., Bernales, V., Truhlar, D. G. & Gagliardi, L., Jan 3 2019, In : Journal of Physical Chemistry Letters. 10, 1, p. 75-81 7 p.

Research output: Contribution to journalArticle

8 Scopus citations

Vibrational energy transfer and collision-induced dissociation in O + O2 collisions

Grover, M. S., Schwartzentruber, T. E., Varga, Z. & Truhlar, D. G., Jan 1 2019, In : Journal of thermophysics and heat transfer. 33, 3, p. 797-807 11 p.

Research output: Contribution to journalArticle

Open Access
3 Scopus citations

Weak interactions in alkaline earth metal dimers by pair-density functional theory

Bao, J. J., Gagliardi, L. & Truhlar, D. G., Feb 21 2019, In : Journal of Physical Chemistry Letters. 10, 4, p. 799-805 7 p.

Research output: Contribution to journalArticle

4 Scopus citations

What factors tune the chemical equilibrium between metal-iodosylarene oxidants and high-valent metal-oxo ones?

Yang, L., Wang, F., Gao, J. & Wang, Y., Jan 1 2019, In : Physical Chemistry Chemical Physics. 21, 3, p. 1271-1276 6 p.

Research output: Contribution to journalArticle

2 Scopus citations
2018

«it's a (Kinetic) Trap!» - Selectively Differentiating Allylic Azide Isomers

Topczewski, J. J. & Porter, M. R., Jul 24 2018, In : Synlett. 29, 12, p. 1537-1542 6 p.

Research output: Contribution to journalArticle

Open Access
3 Scopus citations

1,7-Dipyrene-Containing Aza-BODIPYs: Are Pyrene Groups Effective as Ligands to Promote and Direct Complex Formation with Common Nanocarbon Materials?

Zatsikha, Y. V., Blesener, T. S., Goff, P. C., Healy, A. T., Swedin, R. K., Herbert, D. E., Rohde, G. T., Chanawanno, K., Ziegler, C. J., Belosludov, R. V., Blank, D. A. & Nemykin, V. N., Dec 13 2018, In : Journal of Physical Chemistry C. 122, 49, p. 27893-27916 24 p.

Research output: Contribution to journalArticle

5 Scopus citations

19 F Magnetic Resonance Imaging of Injectable Polymeric Implants with Multiresponsive Behavior

Sedlacek, O., Jirak, D., Galisova, A., Jager, E., Laaser, J. E., Lodge, T. P., Stepanek, P. & Hruby, M., Aug 14 2018, In : Chemistry of Materials. 30, 15, p. 4892-4896

Research output: Contribution to journalArticle

5 Scopus citations

A 2,2′-bipyridine-containing covalent organic framework bearing rhenium(i) tricarbonyl moieties for CO2 reduction

Popov, D. A., Luna, J. M., Orchanian, N. M., Haiges, R., Downes, C. A. & Marinescu, S. C., Jan 1 2018, In : Dalton Transactions. 47, 48, p. 17450-17460 11 p.

Research output: Contribution to journalArticle

12 Scopus citations

A Carbomethoxylated Polyvalerolactone from Malic Acid: Synthesis and Divergent Chemical Recycling

Fahnhorst, G. W. & Hoye, T. R., Feb 20 2018, In : ACS Macro Letters. 7, 2, p. 143-147 5 p.

Research output: Contribution to journalArticle

11 Scopus citations

Accurate Ionization Energies for Mononuclear Copper Complexes Remain a Challenge for Density Functional Theory

Dereli, B., Ortuño, M. A. & Cramer, C., Apr 17 2018, In : ChemPhysChem. 19, 8, p. 959-966 8 p.

Research output: Contribution to journalArticle

1 Scopus citations

Achieving selectivity for copper over zinc with luminescent terbium probes bearing phenanthridine antennas

Harris, S. M., Srivastava, K., League, A. B., Ziebarth, K. E. & Pierre, V. C., Jan 1 2018, In : Dalton Transactions. 47, 7, p. 2202-2213 12 p.

Research output: Contribution to journalArticle

1 Scopus citations

Acid-Triggered O−O Bond Heterolysis of a Nonheme FeIII(OOH) Species for the Stereospecific Hydroxylation of Strong C−H Bonds

Serrano-Plana, J., Acuña-Parés, F., Dantignana, V., Oloo, W. N., Castillo, E., Draksharapu, A., Whiteoak, C. J., Martin-Diaconescu, V., Basallote, M. G., Luis, J. M., Que, L., Costas, M. & Company, A., Apr 6 2018, In : Chemistry - A European Journal. 24, 20, p. 5331-5340 10 p.

Research output: Contribution to journalArticle

Open Access
16 Scopus citations

ACS Virtual Issue on Multicomponent Systems: Absorption, Adsorption, and Diffusion

Siepmann, I., Brennecke, J. F., Allen, D. T., Klein, M. T., Savage, P. E., Schatz, G. C. & Winnik, F. M., Oct 11 2018, In : Journal of Chemical and Engineering Data. 63, 10, 1 p.

Research output: Contribution to journalEditorial

Open Access
3 Scopus citations

Activated Polyacrylamides as Versatile Substrates for Postpolymerization Modification

Larsen, M. B., Herzog, S. E., Quilter, H. C. & Hillmyer, M. A., Jan 16 2018, In : ACS Macro Letters. 7, 1, p. 122-126 5 p.

Research output: Contribution to journalArticle

10 Scopus citations

Active Space Dependence in Multiconfiguration Pair-Density Functional Theory

Sharma, P., Truhlar, D. G. & Gagliardi, L., Feb 13 2018, In : Journal of Chemical Theory and Computation. 14, 2, p. 660-669 10 p.

Research output: Contribution to journalArticle

11 Scopus citations

Advances in Polymer Design for Enhancing Oral Drug Solubility and Delivery

Ting, J. M., Porter, W. W., Mecca, J. M., Bates, F. S. & Reineke, T. M., Apr 18 2018, In : Bioconjugate Chemistry. 29, 4, p. 939-952 14 p.

Research output: Contribution to journalReview article

28 Scopus citations

A-Factor Analogues Containing Alkyne- and Azide-Functionalized Isoprenoids Are Efficiently Enzymatically Processed and Retain Wild-Type Bioactivity

Diaz-Rodriguez, V., Hsu, E. T., Ganusova, E., Werst, E. R., Becker, J. M., Hrycyna, C. A. & Distefano, M. D., Feb 21 2018, In : Bioconjugate Chemistry. 29, 2, p. 316-323 8 p.

Research output: Contribution to journalArticle

Open Access
5 Scopus citations

A General Protocol for Radical Anion [3+2] Cycloaddition Enabled by Tandem Lewis Acid Photoredox Catalysis

Amador, A. G., Sherbrook, E. M., Lu, Z. & Yoon, T. P., Feb 1 2018, In : Synthesis (Germany). 50, 3, p. 539-547 9 p., ss-2017-m0573-op.

Research output: Contribution to journalArticle

8 Scopus citations

Air Separation by Catechol-Ligated Transition Metals: A Quantum Chemical Screening

Stoneburner, S. J. & Gagliardi, L., Oct 4 2018, In : Journal of Physical Chemistry C. 122, 39, p. 22345-22351 7 p.

Research output: Contribution to journalArticle

3 Scopus citations

A Monte Carlo simulation study of the interfacial tension for water/oil mixtures at elevated temperatures and pressures: Water/n-dodecane, water/toluene, and water/(n-dodecane + toluene)

Chen, J. L., Xue, B., Harwood, D. B., Chen, Q. P., Peters, C. J. & Siepmann, J. I., Nov 25 2018, In : Fluid Phase Equilibria. 476, p. 16-24 9 p.

Research output: Contribution to journalArticle

7 Scopus citations

Analytic Gradients for Complete Active Space Pair-Density Functional Theory

Sand, A. M., Hoyer, C. E., Sharkas, K., Kidder, K. M., Lindh, R., Truhlar, D. G. & Gagliardi, L., Jan 9 2018, In : Journal of Chemical Theory and Computation. 14, 1, p. 126-138 13 p.

Research output: Contribution to journalArticle

11 Scopus citations

A new framework for X-ray photon correlation spectroscopy analysis from polycrystalline materials

Lewis, R. M., Jackson, G. L., Maher, M. J., Kim, K., Lodge, T. P., Mahanthappa, M. K., Narayanan, S. & Bates, F. S., Dec 1 2018, In : Review of Scientific Instruments. 89, 12, 123902.

Research output: Contribution to journalReview article

1 Scopus citations

Anomaly in the Chain Length Dependence of n-Alkane Diffusion in ZIF-4 Metal-Organic Frameworks

Hwang, S., Gopalan, A., Hovestadt, M., Piepenbreier, F., Chmelik, C., Hartmann, M., Snurr, R. & Kärger, J., 2018, In : Molecules. 23, 3

Research output: Contribution to journalArticle

Open Access
3 Scopus citations

A Non-Heme Iron Photocatalyst for Light-Driven Aerobic Oxidation of Methanol

Chen, J., Stepanovic, S., Draksharapu, A., Gruden, M. & Browne, W. R., Mar 12 2018, In : Angewandte Chemie - International Edition. 57, 12, p. 3207-3211 5 p.

Research output: Contribution to journalArticle

Open Access
6 Scopus citations

A Path to Ultraselectivity: Support Layer Properties to Maximize Performance of Biomimetic Desalination Membranes

Werber, J., Porter, C. J. & Elimelech, M., Sep 18 2018, In : Environmental Science and Technology. 52, 18, p. 10737-10747 11 p.

Research output: Contribution to journalArticle

7 Scopus citations

A porous, electrically conductive hexa-zirconium(iv) metal-organic framework

Goswami, S., Ray, D., Otake, K. I., Kung, C. W., Garibay, S. J., Islamoglu, T., Atilgan, A., Cui, Y., Cramer, C., Farha, O. K. & Hupp, J. T., Jan 1 2018, In : Chemical Science. 9, 19, p. 4477-4482 6 p.

Research output: Contribution to journalArticle

Open Access
45 Scopus citations

Application and Limitations of Nanocasting in Metal-Organic Frameworks

Malonzo, C. D., Wang, Z., Duan, J., Zhao, W., Webber, T. E., Li, Z., Kim, I. S., Kumar, A., Bhan, A., Platero-Prats, A. E., Chapman, K. W., Farha, O. K., Hupp, J. T., Martinson, A. B. F., Penn, L. & Stein, A., Mar 5 2018, In : Inorganic chemistry. 57, 5, p. 2782-2790 9 p.

Research output: Contribution to journalArticle

3 Scopus citations

Approaches to Sustainable and Continually Recyclable Cross-Linked Polymers

Fortman, D. J., Brutman, J. P., De Hoe, G. X., Snyder, R. L., Dichtel, W. R. & Hillmyer, M. A., Sep 4 2018, In : ACS Sustainable Chemistry and Engineering. 6, 9, p. 11145-11159 15 p.

Research output: Contribution to journalReview article

Open Access
48 Scopus citations

A study of peak capacity optimization in one-dimensional gradient elution reversed-phase chromatography: A memorial to Eli Grushka

Carr, P. W. & Stoll, D. R., Jan 1 2018, Advances in Chromatography. CRC Press, p. 1-22 22 p. (Advances in Chromatography; vol. 55).

Research output: Chapter in Book/Report/Conference proceedingChapter

Asymmetric Arylation of 2,2,2-Trifluoroacetophenones Catalyzed by Chiral Electrostatically-Enhanced Phosphoric Acids

Ma, J. & Kass, S. R., May 4 2018, In : Organic Letters. 20, 9, p. 2689-2692 4 p.

Research output: Contribution to journalArticle

10 Scopus citations

A Traceless Tether Strategy for Achieving Formal Intermolecular Hexadehydro-Diels-Alder Reactions

Smela, M. P. & Hoye, T. R., Sep 7 2018, In : Organic Letters. 20, 17, p. 5502-5505 4 p.

Research output: Contribution to journalArticle

2 Scopus citations

A turn-on luminescent europium probe for cyanide detection in water

Huang, S. Y. & Pierre, V. C., Jan 1 2018, In : Chemical Communications. 54, 66, p. 9210-9213 4 p.

Research output: Contribution to journalArticle

11 Scopus citations

Atypical Mode of [3 + 2]-Cycloaddition: Pseudo-1,3-dipole Behavior in Reactions of Electron-Deficient Thioamides with Benzynes

Zhang, J., Page, A. C. S., Palani, V., Chen, J. & Hoye, T. R., Sep 21 2018, In : Organic Letters. 20, 18, p. 5550-5553 4 p.

Research output: Contribution to journalArticle

4 Scopus citations

Automatic Selection of an Active Space for Calculating Electronic Excitation Spectra by MS-CASPT2 or MC-PDFT

Bao, J. J., Dong, S. S., Gagliardi, L. & Truhlar, D. G., Apr 10 2018, In : Journal of Chemical Theory and Computation. 14, 4, p. 2017-2025 9 p.

Research output: Contribution to journalArticle

23 Scopus citations

Benzocyclobutadienes: An Unusual Mode of Access Reveals Unusual Modes of Reactivity

Xiao, X., Woods, B. P., Xiu, W. & Hoye, T. R., Jul 26 2018, In : Angewandte Chemie - International Edition. 57, 31, p. 9901-9905 5 p.

Research output: Contribution to journalArticle

Open Access
9 Scopus citations

Beyond the Active Site: Tuning the Activity and Selectivity of a Metal-Organic Framework-Supported Ni Catalyst for Ethylene Dimerization

Liu, J., Ye, J., Li, Z., Otake, K. I., Liao, Y., Peters, A. W., Noh, H., Truhlar, D. G., Gagliardi, L., Cramer, C. J., Farha, O. K. & Hupp, J. T., Sep 12 2018, In : Journal of the American Chemical Society. 140, 36, p. 11174-11178 5 p.

Research output: Contribution to journalArticle

33 Scopus citations

BF3-Promoted, Carbene-like, C-H Insertion Reactions of Benzynes

Shen, H., Xiao, X., Haj, M. K., Willoughby, P. H. & Hoye, T. R., Nov 21 2018, In : Journal of the American Chemical Society. 140, 46, p. 15616-15620 5 p.

Research output: Contribution to journalArticle

6 Scopus citations

Biochemical markers of striatal desensitization in cortical-limbic hyperglutamatergic TS- & OCD-like transgenic mice

O'Brien, K. B., Sharrief, A. Z., Nordstrom, E. J., Travanty, A. J., Huynh, M., Romero, M. P., Bittner, K. C., Bowser, M. T. & Burton, F. H., Apr 2018, In : Journal of Chemical Neuroanatomy. 89, p. 11-20 10 p.

Research output: Contribution to journalArticle

Open Access
2 Scopus citations

Bioderived Acrylates from Alkyl Lactates via Pd-Catalyzed Hydroesterification

Yee, G. M., Hillmyer, M. A. & Tonks, I. A., Aug 6 2018, In : ACS Sustainable Chemistry and Engineering. 6, 8, p. 9579-9584 6 p.

Research output: Contribution to journalArticle

3 Scopus citations

C2 adsorption in zeolites:: In silico screening and sensitivity to molecular models

Shah, M. S., Fetisov, E. O., Tsapatsis, M. & Siepmann, I., Aug 2018, In : Molecular Systems Design and Engineering. 3, 4, p. 619-626 8 p.

Research output: Contribution to journalArticle

12 Scopus citations

Catalytic chemoselective functionalization of methane in a metal−organic framework

Zhang, X., Huang, Z., Ferrandon, M., Yang, D., Robison, L., Li, P., Wang, T. C., Delferro, M. & Farha, O. K., 2018, In : Nature Catalysis. 1, 5, p. 356-362 7 p.

Research output: Contribution to journalArticle

50 Scopus citations

Catalytic descriptors and electronic properties of single-site catalysts for ethene dimerization to 1-butene

Pellizzeri, S., Barona, M., Bernales, V., Miró, P., Liao, P., Gagliardi, L., Snurr, R. Q. & Getman, R. B., Aug 15 2018, In : Catalysis Today. 312, p. 149-157 9 p.

Research output: Contribution to journalArticle

Open Access
3 Scopus citations

Catalytic Racemization of Activated Organic Azides

Ott, A. A. & Topczewski, J. J., Nov 16 2018, In : Organic Letters. 20, 22, p. 7253-7256 4 p.

Research output: Contribution to journalArticle

4 Scopus citations

Cerium Metal-Organic Framework for Photocatalysis

Wu, X., Gagliardi, L. & Truhlar, D. G., Jun 27 2018, In : Journal of the American Chemical Society. 140, 25, p. 7904-7912 9 p.

Research output: Contribution to journalArticle

52 Scopus citations

Chain elongation influence in copolymerization with different diesters of norbornene 2,3-dicarboxylic acid monomers via romp under air atmosphere

Braga, S. D., Vieira, V. B., Silva-Neta, C. V., Batista, N. C., Fonseca, L. R., Lima-Neto, B. S., Luz, G. E. & Sá, J. L. S., Jun 2018, In : Journal of the Brazilian Chemical Society. 29, 6, p. 1344-1348 5 p.

Research output: Contribution to journalArticle

Open Access
1 Scopus citations

Challenges in Multireference Perturbation Theory for the Calculations of the g-Tensor of First-Row Transition-Metal Complexes

Singh, S. K., Atanasov, M. & Neese, F., Sep 11 2018, In : Journal of Chemical Theory and Computation. 14, 9, p. 4662-4677 16 p.

Research output: Contribution to journalArticle

8 Scopus citations

Charge Delocalization and Bulk Electronic Conductivity in the Mixed-Valence Metal–Organic Framework Fe(1,2,3-triazolate) 2 (BF 4 ) x

Park, J. G., Aubrey, M. L., Oktawiec, J., Chakarawet, K., Darago, L. E., Grandjean, F., Long, G. J. & Long, J. R., 2018, In : Journal of the American Chemical Society. 140, 27, p. 8526-8534 9 p.

Research output: Contribution to journalArticle

31 Scopus citations

C-H Bond Activation on Bimetallic Two-Atom Co-M Oxide Clusters Deposited on Zr-Based MOF Nodes: Effects of Doping at the Molecular Level

Simons, M. C., Ortuño, M. A., Bernales, V., Gaggioli, C. A., Cramer, C. J., Bhan, A. & Gagliardi, L., Apr 6 2018, In : ACS Catalysis. 8, 4, p. 2864-2869 6 p.

Research output: Contribution to journalArticle

11 Scopus citations