Density functional theory for transition metals and transition metal chemistry von Cramer, Christopher J, Truhlar, Donald G

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Combining Wave Function Methods with Density Functional Theory for Excited States von Ghosh, Soumen, Verma, Pragya, Cramer, Christopher J, Gagliardi, Laura, Truhlar, Donald G

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Computational electrochemistry: prediction of liquid-phase reduction potentials von Marenich, Aleksandr V, Ho, Junming, Coote, Michelle L, Cramer, Christopher J, Truhlar, Donald G

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Mechanically Activated, Catalyst-Free Polyhydroxyurethane Vitrimers von Fortman, David J, Brutman, Jacob P, Cramer, Christopher J, Hillmyer, Marc A, Dichtel, William R

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Use of Solution-Phase Vibrational Frequencies in Continuum Models for the Free Energy of Solvation von Ribeiro, Raphael F, Marenich, Aleksandr V, Cramer, Christopher J, Truhlar, Donald G

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Quantum-Chemical Characterization of the Properties and Reactivities of Metal–Organic Frameworks von Odoh, Samuel O, Cramer, Christopher J, Truhlar, Donald G, Gagliardi, Laura

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Divergence between Organometallic and Single-Electron-Transfer Mechanisms in Copper(II)-Mediated Aerobic C–H Oxidation von Suess, Alison M, Ertem, Mehmed Z, Cramer, Christopher J, Stahl, Shannon S

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Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions von Marenich, Aleksandr V, Cramer, Christopher J, Truhlar, Donald G

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Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases von Marenich, Aleksandr V, Jerome, Steven V, Cramer, Christopher J, Truhlar, Donald G

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Mechanistic Study of CpCoIII/RhIII-Catalyzed Directed C–H Functionalization with Diazo Compounds von Qu, Shuanglin, Cramer, Christopher J

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Site-Selective Copper-Catalyzed Azidation of Benzylic C–H Bonds von Suh, Sung-Eun, Chen, Si-Jie, Mandal, Mukunda, Guzei, Ilia A, Cramer, Christopher J, Stahl, Shannon S

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Refined SMD Parameters for Bromine and Iodine Accurately Model Halogen‐Bonding Interactions in Solution von Engelage, Elric, Schulz, Nils, Heinen, Flemming, Huber, Stefan M., Truhlar, Donald G., Cramer, Christopher J.

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Engineering Electrical Conductivity in Stable Zirconium-Based PCN-222 MOFs with Permanent Mesoporosity von Pratik, Saied Md, Gagliardi, Laura, Cramer, Christopher J

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Beyond Density Functional Theory: The Multiconfigurational Approach To Model Heterogeneous Catalysis von Gaggioli, Carlo Alberto, Stoneburner, Samuel J, Cramer, Christopher J, Gagliardi, Laura

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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 von Vitillo, Jenny G, Bhan, Aditya, Cramer, Christopher J, Lu, Connie C, Gagliardi, Laura

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A Hafnium-Based Metal–Organic Framework as an Efficient and Multifunctional Catalyst for Facile CO2 Fixation and Regioselective and Enantioretentive Epoxide Activation von Beyzavi, Hudson, Klet, Rachel C, Tussupbayev, Samat, Borycz, Joshua, Vermeulen, Nicolaas A, Cramer, Christopher J, Stoddart, J. Fraser, Hupp, Joseph T, Farha, Omar K

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Predicted Efficient Visible-Light Driven Water Splitting and Carbon Dioxide Reduction Using Photoredox-Active UiO-NDI Metal Organic Framework von Pratik, Saied Md, Cramer, Christopher J

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Defining the Macromolecules of Tomorrow through Synergistic Sustainable Polymer Research von Haque, Farihah M, Ishibashi, Jacob S. A, Lidston, Claire A. L, Shao, Huiling, Bates, Frank S, Chang, Alice B, Coates, Geoffrey W, Cramer, Christopher J, Dauenhauer, Paul J, Dichtel, William R, Ellison, Christopher J, Gormong, Ethan A, Hamachi, Leslie S, Hoye, Thomas R, Jin, Mengyuan, Kalow, Julia A, Kim, Hee Joong, Kumar, Gaurav, LaSalle, Christopher J, Liffland, Stephanie, Lipinski, Bryce M, Pang, Yutong, Parveen, Riffat, Peng, Xiayu, Popowski, Yanay, Prebihalo, Emily A, Reddi, Yernaidu, Reineke, Theresa M, Sheppard, Daylan T, Swartz, Jeremy L, Tolman, William B, Vlaisavljevich, Bess, Wissinger, Jane, Xu, Shu, Hillmyer, Marc A

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Tuning the Properties of Zr6O8 Nodes in the Metal Organic Framework UiO-66 by Selection of Node-Bound Ligands and Linkers von Wei, Ruiping, Gaggioli, Carlo Alberto, Li, Guozhu, Islamoglu, Timur, Zhang, Zhuxiu, Yu, Ping, Farha, Omar K, Cramer, Christopher J, Gagliardi, Laura, Yang, Dong, Gates, Bruce C

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An Exceptionally Stable Metal–Organic Framework Supported Molybdenum(VI) Oxide Catalyst for Cyclohexene Epoxidation von Noh, Hyunho, Cui, Yuexing, Peters, Aaron W, Pahls, Dale R, Ortuño, Manuel A, Vermeulen, Nicolaas A, Cramer, Christopher J, Gagliardi, Laura, Hupp, Joseph T, Farha, Omar K

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