| Computational catalysis for metal-organic frameworks: An overview GA McCarver, T Rajeshkumar, KD Vogiatzis Coordination Chemistry Reviews 436, 213777, 2021 | 46 | 2021 |
| Direct Identification of Mixed-Metal Centers in Metal–Organic Frameworks: Cu3(BTC)2 Transmetalated with Rh2+ Ions K Metavarayuth, O Ejegbavwo, G McCarver, ML Myrick, TM Makris, ... The Journal of Physical Chemistry Letters 11 (19), 8138-8144, 2020 | 20 | 2020 |
| Electrocatalytic dechlorination of dichloromethane in water using a heterogenized molecular copper complex CK Williams, GA McCarver, A Lashgari, KD Vogiatzis, JJ Jiang Inorganic Chemistry 60 (7), 4915-4923, 2021 | 19 | 2021 |
| Selecting quantum-chemical methods for lanthanide-containing molecules: A balance between accuracy and efficiency GA McCarver, RJ Hinde, KD Vogiatzis Inorganic Chemistry 59 (15), 10492-10500, 2020 | 18 | 2020 |
| Polymer graph neural networks for multitask property learning O Queen, GA McCarver, S Thatigotla, BP Abolins, CL Brown, V Maroulas, ... npj Computational Materials 9 (1), 90, 2023 | 14 | 2023 |
| Multivariate flexible framework with high usable hydrogen capacity in a reduced pressure swing process A Halder, RA Klein, S Shulda, GA McCarver, PA Parilla, H Furukawa, ... Journal of the American Chemical Society 145 (14), 8033-8042, 2023 | 10 | 2023 |
| A PEGylated Tin Porphyrin Complex for Electrocatalytic Proton Reduction: Mechanistic Insights into Main‐Group‐Element Catalysis A Chaturvedi, GA McCarver, S Sinha, EG Hix, KD Vogiatzis, J Jiang Angewandte Chemie International Edition 61 (34), e202206325, 2022 | 9 | 2022 |
| Electrocatalytic Hydrogen Evolution Using A Molecular Antimony Complex under Aqueous Conditions: An Experimental and Computational Study on Main‐Group Element Catalysis CK Williams, GA McCarver, A Chaturvedi, S Sinha, M Ang, KD Vogiatzis, ... Chemistry–A European Journal, 2022 | 7 | 2022 |
| Catalyst Engineering for the Selective Reduction of CO2 to CH4: A First‐Principles Study on X‐MOF‐74 (X=Mg, Mn, Fe, Co, Ni, Cu, Zn) GA McCarver, T Yildirim, W Zhou ChemPhysChem 24 (24), e202300645, 2023 | 2 | 2023 |
| Mechanistic Investigations of Gas-Phase Catalytic Hydrogenation in Metal–Organic Frameworks: Cooperative Activity of the Metal and Linker Sites in Cu x Rh3–x (BTC) 2 DA Chen, JD Jimenez, SD Senanayake, JP Stetzler, DM Shakya, ... The Journal of Physical Chemistry C 126 (28), 11553-11565, 2022 | 2 | 2022 |
| High accuracy ab initio potential energy surface for the H2O–H van der Waals dimer GA McCarver, RJ Hinde The Journal of Chemical Physics 155 (11), 114302, 2021 | 2 | 2021 |
| VibHam: A Classroom Tool for Predicting the Rovibrational Spectra of Diatomic Molecules beyond the Harmonic Oscillator Approximation GA McCarver, RJ Hinde Journal of Chemical Education, 2024 | 1 | 2024 |
| Hetero-bimetallic paddlewheel complexes for enhanced CO 2 reduction selectivity in MOFs: a first principles study GA McCarver, T Yildirim, W Zhou Physical Chemistry Chemical Physics 26 (9), 7627-7637, 2024 | 1 | 2024 |
| Fe-MOF-74 Reactivity Explored: Comprehensive Computational Assessment of O and S Atom Influence on CO2 and CO Reduction Reactions G McCarver, T Yildirim, W Zhou 245th ECS Meeting (May 26-30, 2024), 2024 | | 2024 |
| Computational examination of transition metal-salen complexes for the reduction of CO2 GA McCarver, T Yildirim, W Zhou Molecular Catalysis 556, 113819, 2024 | | 2024 |
| High Accuracy Ab Initio Potential Energy Curves and Dipole Moment Functions for the X1Σ+ and a3Π Spin States of the CF+ Diatomic Molecule GA McCarver, RJ Hinde The Journal of Physical Chemistry A 128 (3), 539-547, 2024 | | 2024 |
| Sulfur substitution in Fe-MOF-74: implications for electrocatalytic CO 2 and CO reduction from an ab initio perspective GA McCarver, T Yildirim, W Zhou Catalysis Science & Technology, 2024 | | 2024 |
| Controlling the CO2 Reduction Reaction through Dual-Atom Catalysts Embedded in Expanded Porphyrins: A DFT Study G McCarver, T Yildirim, W Zhou | | 2023 |
| The Exploration of Small Molecules, Lanthanide Complexes, and Catalysis using Electronic Structure Theory, Dynamics, and Machine Learning GA McCarver The University of Tennessee Knoxville, 2022 | | 2022 |
Konstantinos D. VogiatzisAssociate Professor, University of Tennessee, KnoxvilleVerified email at utk.edu
