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2018

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

computer aided manufacturing
Ionization potential
Computer aided manufacturing
Density functional theory
Copper
6 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

Metals
Electrons
Charge transfer
Porosity
Fullerenes
1 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

Dimerization
Atomic layer deposition
Catalyst selectivity
Catalyst supports
Catalytic Domain
1 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

Oxides
Metals
Chemical activation
Doping (additives)
Atoms

Combining Wave Function Methods with Density Functional Theory for Excited States

Ghosh, S., Verma, P., Cramer, C., Gagliardi, L. & Truhlar, D. G., Aug 8 2018, In : Chemical Reviews. 118, 15, p. 7249-7292 44 p.

Research output: Contribution to journalReview article

Wave functions
Excited states
Density functional theory
Electronic structure
12 Citations

Computational design of functionalized metal-organic framework nodes for catalysis

Bernales, V., Ortuño, M. A., Truhlar, D. G., Cramer, C. & Gagliardi, L., Jan 24 2018, In : ACS Central Science. 4, 1, p. 5-19 15 p.

Research output: Contribution to journalArticle

Catalysis
Metals
Natural gas
2 Citations
Dimerization
Catalyst selectivity
dimerization
Transition metals
Catalyst activity
1 Citations

Density Functional Modeling of Ligand Effects on Electronic Structure and C-H Bond Activation Activity of Copper(III) Hydroxide Compounds

Dereli, B., Momeni, M. R. & Cramer, C., Aug 20 2018, In : Inorganic Chemistry. 57, 16, p. 9807-9813 7 p.

Research output: Contribution to journalArticle

Solvation
Hydrocarbons
hydroxides
Electronic structure
Copper
2 Citations

Dual Role of Water in Heterogeneous Catalytic Hydrolysis of Sarin by Zirconium-Based Metal-Organic Frameworks

Momeni, M. R. & Cramer, C., Jun 6 2018, In : ACS Applied Materials and Interfaces. 10, 22, p. 18435-18439 5 p.

Research output: Contribution to journalArticle

Chemical Warfare Agents
Sarin
Chemical warfare
Zirconium
Hydrolysis

Evidence for a Sigmatropic and an Ionic Pathway in the Winstein Rearrangement

Ott, A. A., Packard, M. H., Ortuno, M. A., Johnson, A., Suding, V. P., Cramer, C. J. & Topczewski, J. J., Aug 3 2018, In : Journal of Organic Chemistry. 83, 15, p. 8214-8224 11 p.

Research output: Contribution to journalArticle

Azides
Kinetics
Labeling
Density functional theory
Experiments

From Transition Metals to Lanthanides to Actinides: Metal-Mediated Tuning of Electronic Properties of Isostructural Metal-Organic Frameworks

Islamoglu, T., Ray, D., Li, P., Majewski, M. B., Akpinar, I., Zhang, X., Cramer, C., Gagliardi, L. & Farha, O. K., Jan 1 2018, (Accepted/In press) In : Inorganic Chemistry.

Research output: Contribution to journalArticle

Actinoid Series Elements
Lanthanoid Series Elements
Electronic properties
Transition metals
metal oxides
1 Citations

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

Klein, J. E. M. N., Draksharapu, A., Shokri, A., Cramer, C. & Que, L., Apr 6 2018, In : Chemistry - A European Journal. 24, 20, p. 5373-5378 6 p.

Research output: Contribution to journalArticle

Acidity
Ligands
Oxidation
Proton transfer
Oxides
13 Citations

Presence versus Proximity: The Role of Pendant Amines in the Catalytic Hydrolysis of a Nerve Agent Simulant

Islamoglu, T., Ortuño, M. A., Proussaloglou, E., Howarth, A. J., Vermeulen, N. A., Atilgan, A., Asiri, A. M., Cramer, C. J. & Farha, O. K., Feb 12 2018, In : Angewandte Chemie - International Edition. 57, 7, p. 1949-1953 5 p.

Research output: Contribution to journalArticle

Amines
Hydrolysis
Catalyst activity
Organophosphonates
Metals
2 Citations

Rationalizing the Reactivity of Bimetallic Molecular Catalysts for CO2 Hydrogenation

Ye, J., Cammarota, R. C., XIE, JING., Vollmer, M. V., Truhlar, D. G., Cramer, C., Lu, C. C. & Gagliardi, L., Jun 1 2018, In : ACS Catalysis. 8, 6, p. 4955-4968 14 p.

Research output: Contribution to journalArticle

formic acid
Deprotonation
Hydrides
Hydrogenation
Catalysts

Refined SMD Parameters for Bromine and Iodine Accurately Model Halogen-Bonding Interactions in Solution

Engelage, E., Schulz, N., Heinen, F., Huber, S. M., Truhlar, D. G. & Cramer, C., Jan 1 2018, (Accepted/In press) In : Chemistry - A European Journal.

Research output: Contribution to journalArticle

Bromine
Halogens
Surface mount technology
Iodine
Free energy
8 Citations

Sinter-Resistant Platinum Catalyst Supported by Metal–Organic Framework

Kim, I. S., Li, Z., Zheng, J., Platero-Prats, A. E., Mavrandonakis, A., Pellizzeri, S., Ferrandon, M., Vjunov, A., Gallington, L. C., Webber, T. E., Vermeulen, N. A., Penn, R. L., Getman, R. B., Cramer, C. J., Chapman, K. W., Camaioni, D. M., Fulton, J. L., Lercher, J. A., Farha, O. K., Hupp, J. T. & 1 othersMartinson, A. B. F., Jan 22 2018, In : Angewandte Chemie - International Edition. 57, 4, p. 909-913 5 p.

Research output: Contribution to journalArticle

Platinum
Catalyst supports
Metals
Atoms
Hydrogenation
3 Citations

Sterically Induced Ligand Framework Distortion Effects on Catalytic Cyclic Ester Polymerizations

Macaranas, J. A., Luke, A. M., Mandal, M., Neisen, B. D., Marell, D. J., Cramer, C. & Tolman, W. B., Mar 19 2018, In : Inorganic Chemistry. 57, 6, p. 3451-3457 7 p.

Research output: Contribution to journalArticle

esters
Esters
Diamines
polymerization
Polymerization
1 Citations
Sarin
Hydrolysis
Metals
Topology
Hydroxyl Radical
7 Citations

Structure and Dynamics of Zr6O8 Metal-Organic Framework Node Surfaces Probed with Ethanol Dehydration as a Catalytic Test Reaction

Yang, D., Ortuño, M. A., Bernales, V., Cramer, C. J., Gagliardi, L. & Gates, B. C., Mar 14 2018, In : Journal of the American Chemical Society. 140, 10, p. 3751-3759 9 p.

Research output: Contribution to journalArticle

Dehydration
Ethanol
Metals
Ether
Ethers

Synthesis and Characterization of Electron-Deficient Asymmetrically Substituted Diarylindenotetracenes

Purvis, L. J., Gu, X., Ghosh, S., Zhang, Z., Cramer, C. & Douglas, C. J., Feb 16 2018, In : Journal of Organic Chemistry. 83, 4, p. 1828-1841 14 p.

Research output: Contribution to journalArticle

Electrons
Single crystals
X rays
Acylation
Experiments
4 Citations

The Role of Alkoxide Initiator, Spin State, and Oxidation State in Ring-Opening Polymerization of ϵ-Caprolactone Catalyzed by Iron Bis(imino)pyridine Complexes

Ortuño, M. A., Dereli, B., Chiaie, K. R. D., Biernesser, A. B., Qi, M., Byers, J. A. & Cramer, C., Feb 19 2018, In : Inorganic Chemistry. 57, 4, p. 2064-2071 8 p.

Research output: Contribution to journalArticle

Ring opening polymerization
alkoxides
initiators
pyridines
Iron
2017
23 Citations

Assessment of electronic structure methods for the determination of the ground spin states of Fe(II), Fe(III) and Fe(IV) complexes

Verma, P., Varga, Z., Klein, J. E. M. N., Cramer, C., Que, L. & Truhlar, D. G., Jan 1 2017, In : Physical Chemistry Chemical Physics. 19, 20, p. 13049-13069 21 p.

Research output: Contribution to journalArticle

Electronic structure
Iron
electronic structure
functionals
Electron energy levels
14 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: Contribution to journalArticle

Atomic layer deposition
Aluminum
Metals
Acids
Aluminum Oxide
4 Citations

Atomic layer deposition of Cu(i) oxide films using Cu(II) bis(dimethylamino-2-propoxide) and water

Avila, J. R., Peters, A. W., Li, Z., Ortuño, M. A., Martinson, A. B. F., Cramer, C. J., Hupp, J. T. & Farha, O. K., Jan 1 2017, In : Dalton Transactions. 46, 18, p. 5790-5795 6 p.

Research output: Contribution to journalArticle

Atomic layer deposition
Quartz crystal microbalances
Steam
Oxide films
X ray photoelectron spectroscopy
5 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: Contribution to journalArticle

Chalcogens
Pregnenolone Carbonitrile
Mustard Gas
sulfoxide
Metals
15 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 othersGagliardi, 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: Contribution to journalArticle

Nanowires
Zirconia
Metals
Atomic layer deposition
X-Ray Absorption Spectroscopy
5 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: Contribution to journalArticle

Isotopes
Ligands
Electrospray ionization
Atoms
ligands
8 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: Contribution to journalArticle

bimetals
Bimetals
Methane
Screening
screening
2 Citations

Excited-state absorption in tetrapyridyl porphyrins: Comparing real-time and quadratic-response time-dependent density functional theory

Bowman, D. N., Asher, J. C., Fischer, S. A., Cramer, C. & Govind, N., Jan 1 2017, In : Physical Chemistry Chemical Physics. 19, 40, p. 27452-27462 11 p.

Research output: Contribution to journalArticle

Porphyrins
Excited states
porphyrins
Density functional theory
density functional theory
18 Citations
Density functional theory
Wave functions
Shells (structures)
Electron correlations
Electrons
2 Citations

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: Contribution to journalArticle

Ruthenium
Carbon Dioxide
Carbon dioxide
Ligands
Voltammetry
4 Citations

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., Kol, M. & Tolman, W. B., Nov 20 2017, In : Inorganic Chemistry. 56, 22, p. 14366-14372 7 p.

Research output: Contribution to journalArticle

alkoxides
Zinc
polymerization
zinc
Polymerization
11 Citations

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
30 Citations

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
58 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: Contribution to journalArticle

Propane
Dehydrogenation
Cobalt
Metals
Catalysts
32 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: Contribution to journalArticle

Methane
Methanol
Metals
Oxidation
X-Ray Absorption Spectroscopy
1 Citations

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
14 Citations

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
4 Citations

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

Ortuno, 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
7 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: Contribution to journalArticle

Crystal engineering
Fluorination
fluorination
engineering
Derivatives
2 Citations

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
3 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: Contribution to journalArticle

Uranium
Magnetic susceptibility
uranium
Magnets
Orbits
8 Citations

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
4 Citations
Dimerization
dimerization
catalytic activity
Catalyst activity
Ethylene
9 Citations

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
5 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. 195-206 12 p.

Research output: Contribution to journalReview article

Iridium
Atomic layer deposition
atomic layer epitaxy
iridium
Aluminum
5 Citations

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. & 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
62 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: Contribution to journalArticle

Molybdenum
Epoxidation
Oxides
Metals
Catalysts
3 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: Chapter in Book/Report/Conference proceedingConference contribution

Atomic layer deposition
Metals
Synchrotrons
Discrete Fourier transforms
Electron diffraction
7 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: Contribution to journalArticle

Density functional theory
calcium
Calcium
Metals
Vapors