Find Research Outputs

Search in all content

Filters for Research Output

Search concepts
Selected Filters

Publication Year

  • 2020
  • 2019
  • 2018
  • 2017
  • 2016

Author

  • Chris Cramer
Review article

Beyond Density Functional Theory: The Multiconfigurational Approach to Model Heterogeneous Catalysis

Gaggioli, C. A., Stoneburner, S. J., Cramer, C. J. & Gagliardi, L., Sep 6 2019, In : ACS Catalysis. 9, 9, p. 8481-8502 22 p.

Research output: Contribution to journalReview article

13 Scopus citations

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

46 Scopus 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

12 Scopus citations
Conference contribution

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. Roozeboom, F., Elam, J. W., Dendooven, J., van der Straten, O., De Gendt, S., Liu, C. & Huffman, C. (eds.). 6 ed. Electrochemical Society Inc., p. 93-99 7 p. (ECS Transactions; vol. 75, no. 6).

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

4 Scopus citations

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

Comment/debate

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

Open Access
3 Scopus citations
Article

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

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

124 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
53 Scopus citations

Architectural Control of Isosorbide-Based Polyethers via Ring-Opening Polymerization

Saxon, D. J., Nasiri, M., Mandal, M., Maduskar, S., Dauenhauer, P. J., Cramer, C. J., Lapointe, A. M. & Reineke, T. M., Apr 3 2019, In : Journal of the American Chemical Society. 141, 13, p. 5107-5111 5 p.

Research output: Contribution to journalArticle

Open Access
16 Scopus citations
Open Access
4 Scopus 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

48 Scopus 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., Gagliardi, 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

25 Scopus 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

11 Scopus 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

Open Access
21 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

39 Scopus citations

Boosting Photoelectric Conductivity in Porphyrin-Based MOFs Incorporating C60

Pratik, S. M., Gagliardi, L. & Cramer, C. J., Jan 23 2020, In : Journal of Physical Chemistry C. 124, 3, p. 1878-1887 10 p.

Research output: Contribution to journalArticle

2 Scopus 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: Contribution to journalArticle

38 Scopus 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

10 Scopus citations

Carboxylate Structural Effects on the Properties and Proton-Coupled Electron Transfer Reactivity of [CuO2CR]2+ Cores

Elwell, C. E., Mandal, M., Bouchey, C. J., Que, L., Cramer, C. J. & Tolman, W. B., Dec 2 2019, In : Inorganic Chemistry. 58, 23, p. 15872-15879 8 p.

Research output: Contribution to journalArticle

1 Scopus 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

16 Scopus 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

34 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

13 Scopus 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

Open Access
53 Scopus 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

43 Scopus citations

Computational Prediction and Experimental Verification of ϵ-Caprolactone Ring-Opening Polymerization Activity by an Aluminum Complex of an Indolide/Schiff-Base Ligand

Mandal, M., Luke, A. M., Dereli, B., Elwell, C. E., Reineke, T. M., Tolman, W. B. & Cramer, C. J., Feb 1 2019, In : ACS Catalysis. 9, 2, p. 885-889 5 p.

Research output: Contribution to journalArticle

Open Access
8 Scopus 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

22 Scopus citations
2 Scopus citations
Open Access
14 Scopus citations
9 Scopus 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

22 Scopus citations

Computational Thermochemistry of Mono- and Dinuclear Tin Alkyls Used in Vapor Deposition Processes

Harkins, R. P., Cramer, C. & Gladfelter, W. L., Feb 21 2019, In : Journal of Physical Chemistry A. 123, 7, p. 1451-1460 10 p.

Research output: Contribution to journalArticle

Copper-catalysed benzylic C–H coupling with alcohols via radical relay enabled by redox buffering

Hu, H., Chen, S. J., Mandal, M., Pratik, S. M., Buss, J. A., Krska, S. W., Cramer, C. J. & Stahl, S. S., Apr 1 2020, In : Nature Catalysis. 3, 4, p. 358-367 10 p.

Research output: Contribution to journalArticle

7 Scopus 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

3 Scopus citations

Diels-Alder/Ene Reactivities of 2-(1′-Cycloalkenyl)thiophenes and 2-(1′-Cycloalkenyl)benzo[ b]thiophenes with N-Phenylmaleimides: Role of Cycloalkene Ring Size on Benzothiophene and Dibenzothiophene Product Distributions

Noland, W. E., Kumar, H. V., Reddi, Y., Cramer, C. J., Novikov, A. V., Kim, H., Zhu, Y., Chin, Y. C., Zhou, Y., Radakovic, P., Uprety, A., Xie, J. & Flick, G. C., Apr 17 2020, In : Journal of Organic Chemistry. 85, 8, p. 5265-5287 23 p.

Research output: Contribution to journalArticle

1 Scopus 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

28 Scopus 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

14 Scopus citations

Enhanced Activity of Heterogeneous Pd(II) Catalysts on Acid-Functionalized Metal-Organic Frameworks

Otake, K. I., Ye, J., Mandal, M., Islamoglu, T., Buru, C. T., Hupp, J. T., Delferro, M., Truhlar, D. G., Cramer, C. J. & Farha, O. K., Jan 1 2019, In : ACS Catalysis. p. 5383-5390 8 p.

Research output: Contribution to journalArticle

14 Scopus citations

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

Open Access
11 Scopus 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

16 Scopus 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

7 Scopus citations

Exploring the Effects of Node Topology, Connectivity, and Metal Identity on the Binding of Nerve Agents and Their Hydrolysis Products in Metal-Organic Frameworks

Mendonca, M. L., Ray, D., Cramer, C. J. & Snurr, R. Q., Aug 5 2020, In : ACS Applied Materials and Interfaces. 12, 31, p. 35657-35675 19 p.

Research output: Contribution to journalArticle

Facile Conversion of syn-[Fe IV (O)(TMC)] 2+ into the anti Isomer via Meunier's Oxo–Hydroxo Tautomerism Mechanism

Prakash, J., Sheng, Y., Draksharapu, A., Klein, J. E. M. N., Cramer, C. J. & Que, L., Feb 11 2019, In : Angewandte Chemie - International Edition. 58, 7, p. 1995-1999 5 p.

Research output: Contribution to journalArticle

Open Access
1 Scopus citations

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., Nov 5 2018, In : Inorganic chemistry. 57, 21, p. 13246-13251 6 p.

Research output: Contribution to journalArticle

30 Scopus citations
Open Access
33 Scopus 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

Open Access
7 Scopus citations
Open Access

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

26 Scopus citations