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2017
27 Citations (Scopus)

Mechanistic Insights into the Alternating Copolymerization of Epoxides and Cyclic Anhydrides Using a (Salph)AlCl and Iminium Salt Catalytic System

Fieser, M. E., Sanford, M. J., Mitchell, L. A., Dunbar, C. R., Mandal, M., Van Zee, N. J., Urness, D. M., Cramer, C., Coates, G. W. & Tolman, W. B., Oct 25 2017, In : Journal of the American Chemical Society. 139, 42, p. 15222-15231 10 p.

Research output: Contribution to journalArticle

Anhydrides
Epoxy Compounds
Copolymerization
1,2-epoxybutane
Salts
34 Citations (Scopus)

Mechanistic Study of Cp∗CoIII/RhIII-Catalyzed Directed C-H Functionalization with Diazo Compounds

Qu, S. & Cramer, C., Jan 20 2017, In : Journal of Organic Chemistry. 82, 2, p. 1195-1204 10 p.

Research output: Contribution to journalArticle

Chemical activation
Acidity
Catalysis
Methanol
Trifluoroethanol
87 Citations (Scopus)

Metal-Organic Framework Supported Cobalt Catalysts for the Oxidative Dehydrogenation of Propane at Low Temperature

Li, Z., Peters, A. W., Bernales, V., Ortuño, M. A., Schweitzer, N. M., Destefano, M. R., Gallington, L. C., Platero-Prats, A. E., Chapman, K. W., Cramer, C. J., Gagliardi, L., Hupp, J. T. & Farha, O. K., Jan 25 2017, In : ACS Central Science. 3, 1, p. 31-38 8 p.

Research output: Contribution to journalArticle

Propane
Dehydrogenation
Cobalt
Metals
Catalysts
77 Citations (Scopus)

Methane Oxidation to Methanol Catalyzed by Cu-Oxo Clusters Stabilized in NU-1000 Metal-Organic Framework

Ikuno, T., Zheng, J., Vjunov, A., Sanchez-Sanchez, M., Ortuño, M. A., Pahls, D. R., Fulton, J. L., Camaioni, D. M., Li, Z., Ray, D., Mehdi, B. L., Browning, N. D., Farha, O. K., Hupp, J. T., Cramer, C. J., Gagliardi, L. & Lercher, J. A., Aug 2 2017, In : Journal of the American Chemical Society. 139, 30, p. 10294-10301 8 p.

Research output: Contribution to journalArticle

Methane
Methanol
Metals
Oxidation
X-Ray Absorption Spectroscopy
4 Citations (Scopus)

Modeling Optical Spectra of Large Organic Systems Using Real-Time Propagation of Semiempirical Effective Hamiltonians

Ghosh, S., Andersen, A., Gagliardi, L., Cramer, C. J. & Govind, N., Sep 12 2017, In : Journal of Chemical Theory and Computation. 13, 9, p. 4410-4420 11 p.

Research output: Contribution to journalArticle

Hamiltonians
Real time systems
optical spectrum
propagation
Chromophores
23 Citations (Scopus)

Molecular rhodium complexes supported on the metal-oxide-like nodes of metal organic frameworks and on zeolite HY: Catalysts for ethylene hydrogenation and dimerization

Bernales, V., Yang, D., Yu, J., Gümüşlu, G., Cramer, C., Gates, B. C. & Gagliardi, L., Jan 1 2017, In : ACS Applied Materials and Interfaces. 9, 39, p. 33511-33520 10 p.

Research output: Contribution to journalArticle

Zeolites
Rhodium
Dimerization
Oxides
Hydrogenation
8 Citations (Scopus)

Multireference Electronic Structures of Fe-Pyridine(diimine) Complexes over Multiple Oxidation States

Ortuno Maqueda, M. A. & Cramer, C., Aug 10 2017, In : Journal of Physical Chemistry A. 121, 31, p. 5932-5939 8 p.

Research output: Contribution to journalArticle

Electronic structure
pyridines
Charge distribution
electronic structure
Oxidation
10 Citations (Scopus)

Partial Fluorination as a Strategy for Crystal Engineering of Rubrene Derivatives

Ogden, W. A., Ghosh, S., Bruzek, M. J., Mcgarry, K. A., Balhorn, L., Young, V., Purvis, L. J., Wegwerth, S. E., Zhang, Z., Serratore, N. A., Cramer, C. J., Gagliardi, L. & Douglas, C. J., Feb 1 2017, In : Crystal Growth and Design. 17, 2, p. 643-658 16 p.

Research output: Contribution to journalArticle

Crystal engineering
Fluorination
fluorination
engineering
Derivatives
2 Citations (Scopus)

Prediction of Mass Spectral Response Factors from Predicted Chemometric Data for Druglike Molecules

Cramer, C., Johnson, J. L. & Kamel, A. M., Feb 1 2017, In : Journal of the American Society for Mass Spectrometry. 28, 2, p. 278-285 8 p.

Research output: Contribution to journalArticle

Ions
Protons
Molecules
Pharmaceutical Preparations
Computer Simulation
8 Citations (Scopus)

Quantum Chemical Characterization of Single Molecule Magnets Based on Uranium

Spivak, M., Vogiatzis, K. D., Cramer, C. J., Graaf, C. D. & Gagliardi, L., Mar 2 2017, In : Journal of Physical Chemistry A. 121, 8, p. 1726-1733 8 p.

Research output: Contribution to journalArticle

Uranium
Magnetic susceptibility
uranium
Magnets
Orbits
10 Citations (Scopus)

Selective Decarbonylation of Fatty Acid Esters to Linear α-Olefins

John, A., Dereli, B., OrtunÌo, M. A., Johnson, H. E., Hillmyer, M. A., Cramer, C. J. & Tolman, W. B., Aug 14 2017, In : Organometallics. 36, 15, p. 2956-2964 9 p.

Research output: Contribution to journalArticle

Alkenes
fatty acids
alkenes
esters
Esters
12 Citations (Scopus)
Dimerization
dimerization
catalytic activity
Catalyst activity
Ethylene
16 Citations (Scopus)

The role of ligand redox non-innocence in ring-opening polymerization reactions catalysed by bis(imino)pyridine iron alkoxide complexes

Delle Chiaie, K. R., Biernesser, A. B., Ortuño, M. A., Dereli, B., Iovan, D. A., Wilding, M. J. T., Li, B., Cramer, C. & Byers, J. A., Jan 1 2017, In : Dalton Transactions. 46, 38, p. 12971-12980 10 p.

Research output: Contribution to journalArticle

Ring opening polymerization
Iron
Ligands
Catalysts
Monomers
10 Citations (Scopus)

Tuning the properties of metal-organic framework nodes as supports of single-site iridium catalysts: Node modification by atomic layer deposition of aluminium

Yang, D., Momeni, M. R., Demir, H., Pahls, D. R., Rimoldi, M., Wang, T. C., Farha, O. K., Hupp, J. T., Cramer, C. J., Gates, B. C. & Gagliardi, L., Jan 1 2017, In : Faraday Discussions. 201, p. 195-206 12 p.

Research output: Contribution to journalReview article

Iridium
Atomic layer deposition
atomic layer epitaxy
iridium
Aluminum
10 Citations (Scopus)

Why so slow? Mechanistic insights from studies of a poor catalyst for polymerization of ϵ-Caprolactone

Stasiw, D., Mandal, M., Neisen, B. D., Mitchell, L., Cramer, C. & Tolman, W. B., Jan 17 2017, In : Inorganic Chemistry. 56, 2, p. 725-728 4 p.

Research output: Contribution to journalArticle

polymerization
Polymerization
alkoxides
Ligands
Aluminum
2016
96 Citations (Scopus)

An Exceptionally Stable Metal-Organic Framework Supported Molybdenum(VI) Oxide Catalyst for Cyclohexene Epoxidation

Noh, H., Cui, Y., Peters, A. W., Pahls, D. R., Ortuno, M. A., Vermeulen, N. A., Cramer, C. J., Gagliardi, L., Hupp, J. T. & Farha, O. K., Nov 9 2016, In : Journal of the American Chemical Society. 138, 44, p. 14720-14726 7 p.

Research output: Contribution to journalArticle

Molybdenum
Epoxidation
Oxides
Metals
Catalysts
3 Citations (Scopus)

A precise and scalable post-modification of mesoporous metal-organic framework NU-1000 via atomic layer deposition

Kim, I. S., Farha, O. K., Hupp, J. T., Gagliardi, L., Chapman, K. W., Cramer, C. J. & Martinson, A. B. F., Jan 1 2016, Atomic Layer Deposition Applications 12. 6 ed. Electrochemical Society Inc., Vol. 75. p. 93-99 7 p.

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

Atomic layer deposition
Metals
Synchrotrons
Discrete Fourier transforms
Electron diffraction
9 Citations (Scopus)

Calcium vapor adsorption on the metal-organic framework NU-1000: Structure and energetics

Lownsbury, J. M., Santos-López, I. A., Zhang, W., Campbell, C. T., Yu, H. S., Liu, W. G., Cramer, C. J., Truhlar, D. G., Wang, T., Hupp, J. T. & Farha, O. K., Aug 4 2016, In : Journal of Physical Chemistry C. 120, 30, p. 16850-16862 13 p.

Research output: Contribution to journalArticle

Density functional theory
calcium
Calcium
Metals
Vapors
27 Citations (Scopus)

Charge Transport in 4 nm Molecular Wires with Interrupted Conjugation: Combined Experimental and Computational Evidence for Thermally Assisted Polaron Tunneling

Taherinia, D., Smith, C. E., Ghosh, S., Odoh, S. O., Balhorn, L., Gagliardi, L., Cramer, C. J. & Frisbie, C. D., Apr 26 2016, In : ACS Nano. 10, 4, p. 4372-4383 12 p.

Research output: Contribution to journalArticle

Gene Conversion
conjugation
Charge transfer
wire
Wire
34 Citations (Scopus)

Computationally Guided Discovery of a Catalytic Cobalt-Decorated Metal-Organic Framework for Ethylene Dimerization

Bernales, V., League, A. B., Li, Z., Schweitzer, N. M., Peters, A. W., Carlson, R. K., Hupp, J. T., Cramer, C. J., Farha, O. K. & Gagliardi, L., Oct 20 2016, In : Journal of Physical Chemistry C. 120, 41, p. 23576-23583 8 p.

Research output: Contribution to journalArticle

Dimerization
dimerization
Cobalt
Nickel
zirconium oxides
18 Citations (Scopus)

Computational Study of First-Row Transition Metals Supported on MOF NU-1000 for Catalytic Acceptorless Alcohol Dehydrogenation

Ortuño, M. A., Bernales, V., Gagliardi, L. & Cramer, C. J., Nov 3 2016, In : Journal of Physical Chemistry C. 120, 43, p. 24697-24705 9 p.

Research output: Contribution to journalArticle

Dehydrogenation
dehydrogenation
Transition metals
alcohols
Alcohols
11 Citations (Scopus)

Efficient Hydrosilylation of Acetophenone with a New Anthraquinonic Amide-Based Iron Precatalyst

Raya-Barón, Á., Ortuño, M. A., Oña-Burgos, P., Rodríguez-Diéguez, A., Langer, R., Cramer, C., Kuzu, I. & Fernández, I., Dec 27 2016, In : Organometallics. 35, 24, p. 4083-4089 7 p.

Research output: Contribution to journalArticle

Hydrosilylation
Ketones
Amides
ketones
amides
2 Citations (Scopus)

Erratum: A Hafnium-Based Metal-Organic Framework as a Nature-Inspired Tandem Reaction Catalyst (Journal of the American Chemical Society (2015) 137 (13624-13631) DOI: 10.1021/jacs.5b08440)

Beyzavi, M. H., Vermeulen, N. A., Howarth, A. J., Tussupbayev, S., League, A. B., Schweitzer, N. M., Gallagher, J. R., Platero-Prats, A. E., Hafezi, N., Sarjeant, A. A., Miller, J. T., Chapman, K. W., Stoddart, J. F., Cramer, C. J., Hupp, J. T. & Farha, O. K., Mar 9 2016, In : Journal of the American Chemical Society. 138, 9, 1 p.

Research output: Contribution to journalComment/debate

Hafnium
Metals
Catalysts
11 Citations (Scopus)

Excited-State Absorption from Real-Time Time-Dependent Density Functional Theory: Optical Limiting in Zinc Phthalocyanine

Fischer, S. A., Cramer, C. & Govind, N., Apr 21 2016, In : Journal of Physical Chemistry Letters. 7, 7, p. 1387-1391 5 p.

Research output: Contribution to journalArticle

Excited states
Density functional theory
Zinc
zinc
density functional theory
21 Citations (Scopus)

Infrared and Raman Spectroscopy from Ab Initio Molecular Dynamics and Static Normal Mode Analysis: The C-H Region of DMSO as a Case Study

Fischer, S. A., Ueltschi, T. W., El-Khoury, P. Z., Mifflin, A. L., Hess, W. P., Wang, H. F., Cramer, C. & Govind, N., Mar 3 2016, In : Journal of Physical Chemistry B. 120, 8, p. 1429-1436 8 p.

Research output: Contribution to journalArticle

Dimethyl Sulfoxide
Stretching
Raman spectroscopy
Molecular dynamics
Hydrogen
13 Citations (Scopus)

Mechanism of Pd-Catalyzed Decarbonylation of Biomass-Derived Hydrocinnamic Acid to Styrene following Activation as an Anhydride

Ortuno Maqueda, M. A., Dereli, B. & Cramer, C., May 2 2016, In : Inorganic Chemistry. 55, 9, p. 4124-4131 8 p.

Research output: Contribution to journalArticle

Styrene
Anhydrides
anhydrides
biomass
styrenes
30 Citations (Scopus)

Mechanistic Studies of ε-Caprolactone Polymerization by (salen)AlOR Complexes and a Predictive Model for Cyclic Ester Polymerizations

Marlier, E. E., MacAranas, J. A., Marell, D. J., Dunbar, C. R., Johnson, M. A., DePorre, Y., Miranda, M. O., Neisen, B. D., Cramer, C. J., Hillmyer, M. A. & Tolman, W. B., Feb 5 2016, In : ACS Catalysis. 6, 2, p. 1215-1224 10 p.

Research output: Contribution to journalArticle

Ring opening polymerization
Esters
Polymerization
Carbon
Ligands

MOF: Creating an educational game on nanotechnology through simulation-driven optimization

Chen, T., Lei, X., Demir, H., Cramer, C. J., Gagliardi, L. & Guy, S. J., Oct 10 2016, Proceedings - Motion in Games 2016: 9th International Conference on Motion in Games, MIG 2016. Spencer, S. N. (ed.). Association for Computing Machinery, Inc, p. 39-48 10 p. 2994267. (Proceedings - Motion in Games 2016: 9th International Conference on Motion in Games, MIG 2016).

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

Nanotechnology
Metals
Chemical properties
20 Citations (Scopus)

Nickel Catalysts for the Dehydrative Decarbonylation of Carboxylic Acids to Alkenes

John, A., Miranda, M. O., Ding, K., Dereli, B., Ortuno Maqueda, M. A., Lapointe, A. M., Coates, G. W., Cramer, C. & Tolman, W. B., Jul 25 2016, In : Organometallics. 35, 14, p. 2391-2400 10 p.

Research output: Contribution to journalArticle

phosphine
Alkenes
Carboxylic Acids
Nickel
carboxylic acids
40 Citations (Scopus)

Perturbing the Copper(III)-Hydroxide Unit through Ligand Structural Variation

Dhar, D., Wuu-Yee, G., Spaeth, A. D., Boyce, D. W., Zhang, H., Dereli, B., Cramer, C. & Tolman, W. B., Jan 13 2016, In : Journal of the American Chemical Society. 138, 1, p. 356-368 13 p.

Research output: Contribution to journalArticle

Copper
Hydrogen
Ligands
Atoms
Kinetics
8 Citations (Scopus)

Prediction of 19F NMR chemical shifts in labeled proteins: Computational protocol and case study

Isley, W. C., Urick, A. K., Pomerantz, W. C. & Cramer, C., Jul 5 2016, In : Molecular Pharmaceutics. 13, 7, p. 2376-2386 11 p.

Research output: Contribution to journalArticle

Proteins
Drug Design
Epigenomics
Molecular Weight
Ligands
140 Citations (Scopus)

Sintering-Resistant Single-Site Nickel Catalyst Supported by Metal-Organic Framework

Li, Z., Schweitzer, N. M., League, A. B., Bernales, V., Peters, A. W., Getsoian, A. B., Wang, T. C., Miller, J. T., Vjunov, A., Fulton, J. L., Lercher, J. A., Cramer, C. J., Gagliardi, L., Hupp, J. T. & Farha, O. K., Feb 17 2016, In : Journal of the American Chemical Society. 138, 6, p. 1977-1982 6 p.

Research output: Contribution to journalArticle

Nickel
Catalysis
Catalyst supports
Sintering
Hydrogenation
19 Citations (Scopus)

Structural and Spectroscopic Characterization of Reaction Intermediates Involved in a Dinuclear Co-Hbpp Water Oxidation Catalyst

Gimbert-Suriñach, C., Moonshiram, D., Francàs, L., Planas, N., Bernales, V., Bozoglian, F., Guda, A., Mognon, L., López, I., Hoque, M. A., Gagliardi, L., Cramer, C. J. & Llobet, A., Nov 30 2016, In : Journal of the American Chemical Society. 138, 47, p. 15291-15294 4 p.

Research output: Contribution to journalArticle

X-Ray Absorption Spectroscopy
Reaction intermediates
X ray absorption spectroscopy
Electron Spin Resonance Spectroscopy
Discrete Fourier transforms
42 Citations (Scopus)

Structural Transitions of the Metal-Oxide Nodes within Metal-Organic Frameworks: On the Local Structures of NU-1000 and UiO-66

Platero-Prats, A. E., Mavrandonakis, A., Gallington, L. C., Liu, Y., Hupp, J. T., Farha, O. K., Cramer, C. J. & Chapman, K. W., Apr 20 2016, In : Journal of the American Chemical Society. 138, 12, p. 4178-4185 8 p.

Research output: Contribution to journalArticle

Oxides
Metals
Temperature
Distribution functions
Density functional theory
49 Citations (Scopus)

Tuning the Surface Chemistry of Metal Organic Framework Nodes: Proton Topology of the Metal-Oxide-Like Zr6 Nodes of UiO-66 and NU-1000

Yang, D., Bernales, V., Islamoglu, T., Farha, O. K., Hupp, J. T., Cramer, C. J., Gagliardi, L. & Gates, B. C., Nov 23 2016, In : Journal of the American Chemical Society. 138, 46, p. 15189-15196 8 p.

Research output: Contribution to journalArticle

Organic Chemistry
Surface chemistry
Oxides
Protons
Tuning
71 Citations (Scopus)

Tuning Zr 6 Metal-Organic Framework (MOF) Nodes as Catalyst Supports: Site Densities and Electron-Donor Properties Influence Molecular Iridium Complexes as Ethylene Conversion Catalysts

Yang, D., Odoh, S. O., Borycz, J., Wang, T. C., Farha, O. K., Hupp, J. T., Cramer, C. J., Gagliardi, L. & Gates, B. C., Jan 4 2016, In : ACS Catalysis. 6, 1, p. 235-247 13 p.

Research output: Contribution to journalArticle

Iridium
Carbon Monoxide
Catalyst supports
Ethylene
Tuning
16 Citations (Scopus)

Water oxidation catalysis with ligand substituted Ru-bpp type complexes

Roeser, S., Bozoglian, F., Richmond, C. J., League, A. B., Ertem, M. Z., Francàs, L., Miró, P., Benet-Buchholz, J., Cramer, C. & Llobet, A., Jan 1 2016, In : Catalysis Science and Technology. 6, 13, p. 5088-5101 14 p.

Research output: Contribution to journalArticle

Catalysis
Ligands
Oxidation
Electrons
Water
7 Citations (Scopus)

Why metal-oxos react with dihydroanthracene and cyclohexadiene at comparable rates, despite having different C-H bond strengths. A computational study

Klein, J. E. M. N., Dereli, B., Que, L. & Cramer, C., Jan 1 2016, In : Chemical Communications. 52, 69, p. 10509-10512 4 p.

Research output: Contribution to journalArticle

Enthalpy
Metals
Oxidants
Atoms
Substrates
6 Citations (Scopus)

β-Oxo-δ-diimine Nickel Complexes: A Comparison of Tautomeric Active Species in Ethylene Polymerization Catalysis

Chiu, H. C., Pearce, A. J., Dunn, P. L., Cramer, C. & Tonks, I., Jun 27 2016, In : Organometallics. 35, 12, p. 2076-2085 10 p.

Research output: Contribution to journalArticle

Imines
tautomers
Nickel
Catalysis
Alkali Metals
2015
1060 Citations (Scopus)

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Shao, Y., Gan, Z., Epifanovsky, E., Gilbert, A. T. B., Wormit, M., Kussmann, J., Lange, A. W., Behn, A., Deng, J., Feng, X., Ghosh, D., Goldey, M., Horn, P. R., Jacobson, L. D., Kaliman, I., Khaliullin, R. Z., Kus̈, T., Landau, A., Liu, J., Proynov, E. I. & 137 others, Rhee, Y. M., Richard, R. M., Rohrdanz, M. A., Steele, R. P., Sundstrom, E. J., Woodcock, H. L., Zimmerman, P. M., Zuev, D., Albrecht, B., Alguire, E., Austin, B., Beran, G. J. O., Bernard, Y. A., Berquist, E., Brandhorst, K., Bravaya, K. B., Brown, S. T., Casanova, D., Chang, C. M., Chen, Y., Chien, S. H., Closser, K. D., Crittenden, D. L., Diedenhofen, M., Distasio, R. A., Do, H., Dutoi, A. D., Edgar, R. G., Fatehi, S., Fusti-Molnar, L., Ghysels, A., Golubeva-Zadorozhnaya, A., Gomes, J., Hanson-Heine, M. W. D., Harbach, P. H. P., Hauser, A. W., Hohenstein, E. G., Holden, Z. C., Jagau, T. C., Ji, H., Kaduk, B., Khistyaev, K., Kim, J., Kim, J., King, R. A., Klunzinger, P., Kosenkov, D., Kowalczyk, T., Krauter, C. M., Lao, K. U., Laurent, A. D., Lawler, K. V., Levchenko, S. V., Lin, C. Y., Liu, F., Livshits, E., Lochan, R. C., Luenser, A., Manohar, P., Manzer, S. F., Mao, S. P., Mardirossian, N., Marenich, A. V., Maurer, S. A., Mayhall, N. J., Neuscamman, E., Oana, C. M., Olivares-Amaya, R., Oneill, D. P., Parkhill, J. A., Perrine, T. M., Peverati, R., Prociuk, A., Rehn, D. R., Rosta, E., Russ, N. J., Sharada, S. M., Sharma, S., Small, D. W., Sodt, A., Stein, T., Stück, D., Su, Y. C., Thom, A. J. W., Tsuchimochi, T., Vanovschi, V., Vogt, L., Vydrov, O., Wang, T., Watson, M. A., Wenzel, J., White, A., Williams, C. F., Yang, J., Yeganeh, S., Yost, S. R., You, Z. Q., Zhang, I. Y., Zhang, X., Zhao, Y., Brooks, B. R., Chan, G. K. L., Chipman, D. M., Cramer, C. J., Goddard, W. A., Gordon, M. S., Hehre, W. J., Klamt, A., Schaefer, H. F., Schmidt, M. W., Sherrill, C. D., Truhlar, D. G., Warshel, A., Xu, X., Aspuru-Guzik, A., Baer, R., Bell, A. T., Besley, N. A., Chai, J. D., Dreuw, A., Dunietz, B. D., Furlani, T. R., Gwaltney, S. R., Hsu, C. P., Jung, Y., Kong, J., Lambrecht, D. S., Liang, W., Ochsenfeld, C., Rassolov, V. A., Slipchenko, L. V., Subotnik, J. E., Van Voorhis, T., Herbert, J. M., Krylov, A. I., Gill, P. M. W. & Head-Gordon, M., Jan 17 2015, In : Molecular Physics. 113, 2, p. 184-215 32 p.

Research output: Contribution to journalArticle

Quantum chemistry
quantum chemistry
Benchmarking
Zeolites
Photoionization
70 Citations (Scopus)

A Hafnium-Based Metal-Organic Framework as a Nature-Inspired Tandem Reaction Catalyst

Beyzavi, M. H., Vermeulen, N. A., Howarth, A. J., Tussupbayev, S., League, A. B., Schweitzer, N. M., Gallagher, J. R., Platero-Prats, A. E., Hafezi, N., Sarjeant, A. A., Miller, J. T., Chapman, K. W., Stoddart, J. F., Cramer, C. J., Hupp, J. T. & Farha, O. K., Oct 28 2015, In : Journal of the American Chemical Society. 137, 42, p. 13624-13631 8 p.

Research output: Contribution to journalArticle

Hafnium
Struts
Metals
Catalysts
Styrene
6 Citations (Scopus)

AMOEBA force field parameterization of the azabenzenes

Semrouni, D., Cramer, C. J. & Gagliardi, L., Jan 1 2015, In : Theoretical Chemistry Accounts. 134, 1

Research output: Contribution to journalArticle

Parameterization
parameterization
field theory (physics)
Pyrazines
Triazines
46 Citations (Scopus)
Chromophores
chromophores
Density functional theory
Absorption spectra
density functional theory
351 Citations (Scopus)

Destruction of chemical warfare agents using metal-organic frameworks

Mondloch, J. E., Katz, M. J., Isley, W. C., Ghosh, P., Liao, P., Bury, W., Wagner, G. W., Hall, M. G., Decoste, J. B., Peterson, G. W., Snurr, R. Q., Cramer, C. J., Hupp, J. T. & Farha, O. K., May 1 2015, In : Nature Materials. 14, 5, p. 512-516 5 p.

Research output: Contribution to journalArticle

Chemical Warfare Agents
chemical warfare
Chemical warfare
destruction
Metals
14 Citations (Scopus)

Electrochemical Reduction of 2,4-Dinitrotoluene in Aprotic and pH-Buffered Media

Olson, E. J., Isley, W., Brennan, J. E., Cramer, C. & Buhlmann, P., Jun 11 2015, In : Journal of Physical Chemistry C. 119, 23, p. 13088-13097 10 p.

Research output: Contribution to journalArticle

2,4-dinitrotoluene
Protons
trinitrotoluene
protons
Trinitrotoluene
33 Citations (Scopus)
electronic spectra
Molecular dynamics
Absorption spectra
sampling
molecular dynamics
1 Citation (Scopus)

Erratum: Uranyl-Peroxide Nanocapsules in Aqueous Solution: Force Field Development and First Applications (J. Phys. Chem. C (2014) 118:42 (24730-24740) DOI:10.1021/jp504147s)

Miró, P., Vlaisavljevich, B., Dzubak, A. L., Hu, S., Burns, P. C., Cramer, C., Spezia, R. & Gagliardi, L., Jul 9 2015, In : Journal of Physical Chemistry C. 119, 27, 1 p.

Research output: Contribution to journalComment/debate

Nanocapsules
peroxides
Peroxides
field theory (physics)
aqueous solutions
33 Citations (Scopus)

Excited State Absorption from Real-Time Time-Dependent Density Functional Theory

Fischer, S. A., Cramer, C. & Govind, N., Sep 8 2015, In : Journal of Chemical Theory and Computation. 11, 9, p. 4294-4303 10 p.

Research output: Contribution to journalArticle

Excited states
Density functional theory
density functional theory
excitation
Stimulated emission
21 Citations (Scopus)

Influence of Coherent Tunneling and Incoherent Hopping on the Charge Transfer Mechanism in Linear Donor-Bridge-Acceptor Systems

Li, G., Govind, N., Ratner, M. A., Cramer, C. J. & Gagliardi, L., Dec 17 2015, In : Journal of Physical Chemistry Letters. 6, 24, p. 4889-4897 9 p.

Research output: Contribution to journalArticle

Charge transfer
charge transfer
Hamiltonians
Polarons
Polynucleotides
38 Citations (Scopus)

Length-Dependent Nanotransport and Charge Hopping Bottlenecks in Long Thiophene-Containing π-Conjugated Molecular Wires

Smith, C. E., Odoh, S. O., Ghosh, S., Gagliardi, L., Cramer, C. J. & Frisbie, C. D., Dec 23 2015, In : Journal of the American Chemical Society. 137, 50, p. 15732-15741 10 p.

Research output: Contribution to journalArticle

Thiophenes
Thiophene
Spectrum Analysis
Wire
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