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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
22 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: Contribution to journalArticle

Gene Conversion
conjugation
Charge transfer
wire
Wire
21 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: Contribution to journalArticle

Dimerization
dimerization
Cobalt
Nickel
zirconium oxides
12 Citations

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
5 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., 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

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

7 Citations

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
15 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. & 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
10 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., May 2 2016, In : Inorganic Chemistry. 55, 9, p. 4124-4131 8 p.

Research output: Contribution to journalArticle

Styrene
Anhydrides
anhydrides
biomass
styrenes
26 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: 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

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

Nanotechnology
Metals
Chemical properties
17 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. & 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
27 Citations

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
6 Citations

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
97 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: Contribution to journalArticle

Nickel
Catalysis
Catalyst supports
Sintering
Hydrogenation
12 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: Contribution to journalArticle

X-Ray Absorption Spectroscopy
Reaction intermediates
X ray absorption spectroscopy
Electron Spin Resonance Spectroscopy
Discrete Fourier transforms
34 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: Contribution to journalArticle

Oxides
Metals
Temperature
Distribution functions
Density functional theory
34 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: Contribution to journalArticle

Organic Chemistry
Surface chemistry
Oxides
Protons
Tuning
56 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: Contribution to journalArticle

Iridium
Carbon Monoxide
Zeolites
Catalyst supports
Ethylene
11 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. & 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

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
4 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. & 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