Find Research Outputs

Search concepts
Selected Filters
2017
9 Citations
electronic structure
Electronic structure
Iron
approximation
functionals
8 Citations

Atomic Layer Deposition in a Metal-Organic Framework: Synthesis, Characterization, and Performance of a Solid Acid

Rimoldi, M., Bernales, V., Borycz, J., Vjunov, A., Gallington, L. C., Platero-Prats, A. E., Kim, I. S., Fulton, J. L., Martinson, A. B. F., Lercher, J. A., Chapman, K. W., Cramer, C. J., Gagli, L., Hupp, J. T. & Farha, O. K. Feb 14 2017 In : Chemistry of Materials. 29, 3, p. 1058-1068 11 p.

Research output: Research - peer-reviewArticle

Atomic layer deposition
Aluminum
Acids
Metals
Aluminum Oxide
1 Citations

Atomistic approach toward selective photocatalytic oxidation of a mustard-gas simulant: A case study with heavy-chalcogen-containing PCN-57 analogues

Goswami, S., Miller, C. E., Logsdon, J. L., Buru, C. T., Wu, Y. L., Bowman, D. N., Islamoglu, T., Asiri, A. M., Cramer, C. J., Wasielewski, M. R., Hupp, J. T. & Farha, O. K. Jun 14 2017 In : ACS Applied Materials and Interfaces. 9, 23, p. 19535-19540 6 p.

Research output: Research - peer-reviewArticle

Chalcogens
Pregnenolone Carbonitrile
Mustard Gas
Metals
Oxidation
4 Citations

Bridging Zirconia Nodes within a Metal-Organic Framework via Catalytic Ni-Hydroxo Clusters to Form Heterobimetallic Nanowires

Platero-Prats, A. E. , League, A. B. , Bernales, V. , Ye, J. , Gallington, L. C. , Vjunov, A. , Schweitzer, N. M. , Li, Z. , Zheng, J. , Mehdi, B. L. , Stevens, A. J. , Dohnalkova, A. , Balasubramanian, M. , Farha, O. K. , Hupp, J. T. , Browning, N. D. , Fulton, J. L. , Camaioni, D. M. , Lercher, J. A. , Truhlar, D. G. & 3 others Gagliardi, L., Cramer, C. J. & Chapman, K. W. Aug 2 2017 In : Journal of the American Chemical Society. 139, 30, p. 10410-10418 9 p.

Research output: Research - peer-reviewArticle

Nanowires
Metals
zirconium oxide
Zirconia
Atomic layer deposition
2 Citations

Characterization of the Fleeting Hydroxoiron(III) Complex of the Pentadentate TMC-py Ligand

Ching, W. M., Zhou, A., Klein, J. E. M. N., Fan, R., Knizia, G., Cramer, C. J., Guo, Y. & Que, L. Jan 1 2017 In : Inorganic Chemistry. 56, 18, p. 11129-11140 12 p.

Research output: Research - peer-reviewArticle

Isotopes
Ligands
Atoms
ligands
Electrospray ionization
2 Citations

Computational Screening of Bimetal-Functionalized Zr6O8 MOF Nodes for Methane C-H Bond Activation

Pahls, D. R., Ortuño, M. A., Winegar, P. H., Cramer, C. J. & Gagliardi, L. Aug 7 2017 In : Inorganic Chemistry. 56, 15, p. 8739-8743 5 p.

Research output: Research - peer-reviewArticle

Bimetals
Methane
Screening
Metals
Chemical activation
4 Citations
Density functional theory
Wave functions
Electrons
Shells (structures)
Electron correlations

Hydrogenative Carbon Dioxide Reduction Catalyzed by Mononuclear Ruthenium Polypyridyl Complexes: Discerning between Electronic and Steric Effects

Ono, T., Qu, S., Gimbert-Surinach, C., Johnson, M. A., Marell, D. J., Benet-Buchholz, J., Cramer, C. J. & Llobet, A. Sep 1 2017 In : ACS Catalysis. 7, 9, p. 5932-5940 9 p.

Research output: Research - peer-reviewArticle

Ruthenium
Carbon Dioxide
Ligands
Oxidation-Reduction
Carbon dioxide

Mechanism of the Polymerization of rac-Lactide by Fast Zinc Alkoxide Catalysts

Stasiw, D. E., Luke, A. M., Rosen, T., League, A. B., Mandal, M., Neisen, B. D., Cramer, C. J., Kol, M. & Tolman, W. B. Nov 20 2017 In : Inorganic Chemistry. 56, 22, p. 14366-14372 7 p.

Research output: Research - peer-reviewArticle

alkoxides
polymerization
zinc
catalysts
ligands

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. J., 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: Research - peer-reviewArticle

Anhydrides
Epoxy Compounds
Copolymerization
Salts
Polymerization
26 Citations

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: Research - peer-reviewArticle

Propane
Dehydrogenation
Cobalt
Metals
Catalysts
9 Citations

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: Research - peer-reviewArticle

Methane
Methanol
Metals
Oxidation
Catalysts

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: Research - peer-reviewArticle

Hamiltonians
Real time systems
optical spectrum
propagation
Chromophores
5 Citations
Zeolites
Rhodium
Dimerization
Oxides
Hydrogenation
1 Citations

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

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

Research output: Research - peer-reviewArticle

Electronic structure
Oxidation
pyridine
pyridines
electronic structure

On the Lewis Acidity of the Oxoiron(IV) Unit in a Tetramethylcyclam Complex

Klein, J. E. M. N., Draksharapu, A., Shokri, A., Cramer, C. J. & Que, L. Jan 1 2017 (Accepted/In press) In : Chemistry - A European Journal.

Research output: Research - peer-reviewArticle

Acidity
Ligands
Oxidation
Proton transfer
Oxides
3 Citations

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: Research - peer-reviewArticle

fluorination
engineering
solid state
crystals
Crystal engineering

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

Cramer, C. J., 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: Research - peer-reviewArticle

Molecules
Ions
Protons
Pharmaceutical Preparations
Computer Simulation
1 Citations

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: Research - peer-reviewArticle

uranium
magnets
orbits
magnetic permeability
curves

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: Research - peer-reviewArticle

fatty acids
alkenes
esters
ligands
Alkenes
1 Citations

Single Ni atoms and Ni4 clusters have similar catalytic activity for ethylene dimerization

Ye, J., Gagliardi, L., Cramer, C. J. & Truhlar, D. G. Jan 1 2017 In : Journal of Catalysis. 354, p. 278-286 9 p.

Research output: Research - peer-reviewArticle

dimerization
catalytic activity
ethylene
catalysts
atoms

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. J. & Byers, J. A. Jan 1 2017 In : Dalton Transactions. 46, 38, p. 12971-12980 10 p.

Research output: Research - peer-reviewArticle

Ring opening polymerization
Iron
Ligands
pyridine
Oxidation-Reduction
1 Citations

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. 201-212 12 p.

Research output: Research - peer-reviewReview article

Iridium
Atomic layer deposition
Aluminum
Catalyst supports
Tuning

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

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

Research output: Research - peer-reviewArticle

polymerization
catalysts
ligands
geometry
Polymerization
2016
27 Citations

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: Research - peer-reviewArticle

Molybdenum
Epoxidation
Oxides
Metals
Catalysts
2 Citations

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: ResearchConference contribution

Atomic layer deposition
Metals
Synchrotrons
Discrete Fourier transforms
Electron diffraction
5 Citations

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: Research - peer-reviewArticle

Density functional theory
Calcium
Vapors
Adsorption
Metals
15 Citations

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: Research - peer-reviewArticle

Gene Conversion
Charge transfer
Wire
conjugation
wire
8 Citations

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: Research - peer-reviewArticle

Dimerization
Cobalt
Nickel
Catalyst activity
Metals
5 Citations
Dehydrogenation
Transition metals
Metals
Alcohols
dehydrogenation
2 Citations

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. J., Kuzu, I. & Fernández, I. Dec 27 2016 In : Organometallics. 35, 24, p. 4083-4089 7 p.

Research output: Research - peer-reviewArticle

Hydrosilylation
Ketones
Amides
Iron
acetophenone
1 Citations

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: Research - peer-reviewComment/debate

Hafnium
Catalysts
Metals
Electron beam furnaces
3 Citations

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

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

Research output: Research - peer-reviewArticle

Excited states
Density functional theory
Zn(II)-phthalocyanine
Zinc
phthalocyanine
8 Citations

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. J. & Govind, N. Mar 3 2016 In : Journal of Physical Chemistry B. 120, 8, p. 1429-1436 8 p.

Research output: Research - peer-reviewArticle

Dimethyl Sulfoxide
Stretching
Raman spectroscopy
Molecular dynamics
Hydrogen
4 Citations

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

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

Research output: Research - peer-reviewArticle

anhydrides
biomass
styrenes
activation
acids
19 Citations

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: Research - peer-reviewArticle

Ring opening polymerization
Esters
Polymerization
caprolactone
disalicylaldehyde ethylenediamine

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. Association for Computing Machinery, Inc, p. 39-48 10 p. 2994267

Research output: ResearchConference contribution

Nanotechnology
Metals
Chemical properties
7 Citations

Nickel Catalysts for the Dehydrative Decarbonylation of Carboxylic Acids to Alkenes

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

Research output: Research - peer-reviewArticle

Alkenes
Carboxylic Acids
Nickel
Catalysts
carboxylic acids
18 Citations

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

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

Research output: Research - peer-reviewArticle

Copper
Hydrogen
Ligands
Atoms
hydroxide ion
2 Citations

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

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

Research output: Research - peer-reviewArticle

Proteins
Drug Design
Epigenomics
Molecular Weight
Ligands
55 Citations

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: Research - peer-reviewArticle

Nickel
Catalyst supports
Sintering
Metals
Catalysts
7 Citations

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: Research - peer-reviewArticle

Reaction intermediates
X ray absorption spectroscopy
Discrete Fourier transforms
Mass spectrometry
Paramagnetic resonance
27 Citations

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: Research - peer-reviewArticle

Oxides
Metals
Temperature
Distribution functions
Density functional theory
20 Citations

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: Research - peer-reviewArticle

Surface chemistry
Oxides
Protons
Tuning
Metals
40 Citations

Tuning Zr6 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: Research - peer-reviewArticle

Iridium
Carbon Monoxide
Catalyst supports
Tuning
Metals
9 Citations

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. J. & Llobet, A. Jan 1 2016 In : Catalysis Science and Technology. 6, 13, p. 5088-5101 14 p.

Research output: Research - peer-reviewArticle

Catalysis
Ligands
Oxidation
Electrons
Water
2 Citations

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. J. Jan 1 2016 In : Chemical Communications. 52, 69, p. 10509-10512 4 p.

Research output: Research - peer-reviewArticle

Enthalpy
Metals
1,4-cyclohexadiene
Oxidants
Atoms
3 Citations

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. J. & Tonks, I. A. Jun 27 2016 In : Organometallics. 35, 12, p. 2076-2085 10 p.

Research output: Research - peer-reviewArticle

Imines
Nickel
Catalysis
Polymerization
ethylene
2015
548 Citations

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 1 2015 In : Molecular Physics. 113, 2, p. 184-215 32 p.

Research output: Research - peer-reviewArticle

quantum chemistry
interactions
Quantum chemistry
Benchmarking
graphical user interface
37 Citations

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: Research - peer-reviewArticle

Hafnium
Struts
Metals
Catalysts
Styrene