- 1 - 50 out of 112 results
- Publication Year, Title (descending)
Architectural Control of Isosorbide-Based Polyethers via Ring-Opening Polymerization
Saxon, D., Nasiri, M., Mandal, M., Maduskar, S., Dauenhauer, P. J., Cramer, C., 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 journal › Article
A semiempirical effective Hamiltonian based approach for analyzing excited state wave functions and computing excited state absorption spectra using real-time dynamics
Ghosh, S., Asher, J. C., Gagliardi, L., Cramer, C. J. & Govind, N., Mar 14 2019, In : Journal of Chemical Physics. 150, 10, 104103.Research output: Contribution to journal › Article
Beyond Density Functional Theory: The Multiconfigurational Approach to Model Heterogeneous Catalysis
Gaggioli, C. A., Stoneburner, S. J., Cramer, C. & Gagliardi, L., Sep 6 2019, In : ACS Catalysis. 9, 9, p. 8481-8502 22 p.Research output: Contribution to journal › Review article
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 journal › Article
Computational Screening of Roles of Defects and Metal Substitution on Reactivity of Different Single- vs Double-Node Metal-Organic Frameworks for Sarin Decomposition
Momeni, M. R. & Cramer, C. J., Jun 20 2019, In : Journal of Physical Chemistry C. 123, 24, p. 15157-15165 9 p.Research output: Contribution to journal › Article
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 journal › Article
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. & Farha, O. K., Jan 1 2019, In : ACS Catalysis. p. 5383-5390 8 p.Research output: Contribution to journal › Article
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 journal › Article
Impact of dihydrogen bonding on lattice energies and sublimation enthalpies of crystalline [H2GaNH2]3, [H2BNH2]3 and [H2GeCH2]3
Gladfelter, W. L. & Cramer, C. J., Jan 1 2019, In : RSC Advances. 9, 50, p. 29448-29455 8 p.Research output: Contribution to journal › Article
Mechanisms for Hydrogen-Atom Abstraction by Mononuclear Copper(III) Cores: Hydrogen-Atom Transfer or Concerted Proton-Coupled Electron Transfer?
Mandal, M., Elwell, C. E., Bouchey, C. J., Zerk, T. J., Tolman, W. B. & Cramer, C. J., Jan 1 2019, In : Journal of the American Chemical Society. 141, 43, p. 17236-17244 9 p.Research output: Contribution to journal › Article
Metal-Organic Frameworks with Metal-Catecholates for O2/N2 Separation
Demir, H., Stoneburner, S. J., Jeong, W., Ray, D., Zhang, X., Farha, O. K., Cramer, C., Siepmann, I. & Gagliardi, L., May 23 2019, In : Journal of Physical Chemistry C. 123, 20, p. 12935-12946 12 p.Research output: Contribution to journal › Article
Predicted Efficient Visible-Light Driven Water Splitting and Carbon Dioxide Reduction Using Photoredox-Active UiO-NDI Metal Organic Framework
Pratik, S. M. & Cramer, C., Aug 15 2019, In : Journal of Physical Chemistry C. 123, 32, p. 19778-19785 8 p.Research output: Contribution to journal › Article
Quantum Chemical Characterization of Factors Affecting the Neutral and Radical-Cation Newman-Kwart Reactions
Chiniforoush, S. & Cramer, C., Jan 1 2019, In : Journal of Organic Chemistry.Research output: Contribution to journal › Article
Quantum Chemical Characterization of Structural Single Fe(II) Sites in MIL-Type Metal-Organic Frameworks for the Oxidation of Methane to Methanol and Ethane to Ethanol
Vitillo, J. G., Bhan, A., Cramer, C. J., Lu, C. C. & Gagliardi, L., Apr 5 2019, In : ACS Catalysis. 9, 4, p. 2870-2879 10 p.Research output: Contribution to journal › Article
Selective Methane Oxidation to Methanol on Cu-Oxo Dimers Stabilized by Zirconia Nodes of an NU-1000 Metal-Organic Framework
Zheng, J., Ye, J., Ortuño, M. A., Fulton, J. L., Gutiérrez, O. Y., Camaioni, D. M., Motkuri, R. K., Li, Z., Webber, T. E., Mehdi, B. L., Browning, N. D., Penn, L., Farha, O. K., Hupp, J. T., Truhlar, D. G., Cramer, C. & Lercher, J. A., Jun 12 2019, In : Journal of the American Chemical Society. 141, 23, p. 9292-9304 13 p.Research output: Contribution to journal › Article
Spin-State Ordering in Metal-Based Compounds Using the Localized Active Space Self-Consistent Field Method
Pandharkar, R., Hermes, M. R., Cramer, C. & Gagliardi, L., Jan 1 2019, (Accepted/In press) In : Journal of Physical Chemistry Letters. p. 5507-5513 7 p.Research output: Contribution to journal › Article
Structure, Dynamics, and Reactivity for Light Alkane Oxidation of Fe(II) Sites Situated in the Nodes of a Metal-Organic Framework
Simons, M. C., Vitillo, J. G., Babucci, M., Hoffman, A. S., Boubnov, A., Beauvais, M. L., Chen, Z., Cramer, C. J., Chapman, K. W., Bare, S. R., Gates, B. C., Lu, C. C., Gagliardi, L. & Bhan, A., Nov 13 2019, In : Journal of the American Chemical Society. 141, 45, p. 18142-18151 10 p.Research output: Contribution to journal › Article
The effect of lithium ion on the stereoselectivity of the intramolecular Michael addition of an N-aryl-sulfoximine anion
Garimalla, A., Long, Q., Cramer, C. J. & Harmata, M., Jan 1 2019, In : Heterocycles. 99, 2, p. 1117-1127 11 p.Research output: Contribution to journal › Article
Tuning the Properties of Zr 6 O 8 Nodes in the Metal Organic Framework UiO-66 by Selection of Node-Bound Ligands and Linkers
Wei, R., Gaggioli, C. A., Li, G., Islamoglu, T., Zhang, Z., Yu, P., Farha, O. K., Cramer, C., Gagliardi, L., Yang, D. & Gates, B. C., Mar 12 2019, In : Chemistry of Materials. 31, 5, p. 1655-1663 9 p.Research output: Contribution to journal › 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 journal › Article
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 journal › Article
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 journal › Article
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 journal › Article
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 journal › Review article
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 journal › Article
Computational screening of MOF-supported transition metal catalysts for activity and selectivity in ethylene dimerization
Ye, J., Gagliardi, L., Cramer, C. J. & Truhlar, D. G., Apr 1 2018, In : Journal of Catalysis. 360, p. 160-167 8 p.Research output: Contribution to journal › Article
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 journal › Article
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 journal › Article
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 journal › Article
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 journal › Article
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 journal › Article
Organic Linker Effect on the Growth and Diffusion of Cu Clusters in a Metal-Organic Framework
Ye, J., Cramer, C. & Truhlar, D. G., Nov 29 2018, In : Journal of Physical Chemistry C. 122, 47, p. 26987-26997 11 p.Research output: Contribution to journal › Article
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 journal › Article
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 journal › Article
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., Oct 26 2018, In : Chemistry - A European Journal. 24, 60, p. 15983-15987 5 p.Research output: Contribution to journal › Article
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 others, , Jan 22 2018, In : Angewandte Chemie - International Edition. 57, 4, p. 909-913 5 p.Research output: Contribution to journal › Article
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 journal › Article
Structural Characterization of Pristine and Defective [Zr12(μ3-O)8(μ3-OH)8(μ2-OH)6]18+ Double-Node Metal-Organic Framework and Predicted Applications for Single-Site Catalytic Hydrolysis of Sarin
Momeni, M. R. & Cramer, C., Jul 10 2018, In : Chemistry of Materials. 30, 13, p. 4432-4439 8 p.Research output: Contribution to journal › Article
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 journal › Article
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 journal › Article
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 journal › Article
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 journal › Article
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 journal › Article
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 journal › Article
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 journal › Article
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, , Aug 2 2017, In : Journal of the American Chemical Society. 139, 30, p. 10410-10418 9 p.Research output: Contribution to journal › Article
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 journal › Article
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 journal › Article
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 journal › Article
Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems
Ghosh, S., Cramer, C. J., Truhlar, D. G. & Gagliardi, L., Jan 1 2017, In : Chemical Science. 8, 4, p. 2741-2750 10 p.Research output: Contribution to journal › Article