| Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal–Organic Framework Database: CoRE MOF 2019 YG Chung, E Haldoupis, BJ Bucior, M Haranczyk, S Lee, H Zhang, ... Journal of Chemical & Engineering Data 64 (12), 5985-5998, 2019 | 861 | 2019 |
| NWChem: Past, present, and future E Apra, EJ Bylaska, WA De Jong, N Govind, K Kowalski, TP Straatsma, ... The Journal of chemical physics 152 (18), 2020 | 821 | 2020 |
| Computational approach to molecular catalysis by 3d transition metals: challenges and opportunities KD Vogiatzis, MV Polynski, JK Kirkland, J Townsend, A Hashemi, C Liu, ... Chemical reviews 119 (4), 2453-2523, 2018 | 463 | 2018 |
| Ab initio Study of the Interactions between CO2 and N‐Containing Organic Heterocycles KD Vogiatzis, A Mavrandonakis, W Klopper, GE Froudakis ChemPhysChem 10 (2), 374-383, 2009 | 245 | 2009 |
| Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations KD Vogiatzis, D Ma, J Olsen, L Gagliardi, WA de Jong The Journal of chemical physics 147 (18), 184111, 2017 | 225 | 2017 |
| Superstretchable, Self‐Healing Polymeric Elastomers with Tunable Properties PF Cao, B Li, T Hong, J Townsend, Z Qiang, K Xing, KD Vogiatzis, ... Advanced Functional Materials 28 (22), 1800741, 2018 | 222 | 2018 |
| Catalytic silylation of dinitrogen with a dicobalt complex RB Siedschlag, V Bernales, KD Vogiatzis, N Planas, LJ Clouston, E Bill, ... Journal of the American Chemical Society 137 (14), 4638-4641, 2015 | 203 | 2015 |
| Mechanism of Oxidation of Ethane to Ethanol at Iron(IV)–Oxo Sites in Magnesium-Diluted Fe2(dobdc) P Verma, KD Vogiatzis, N Planas, J Borycz, DJ Xiao, JR Long, L Gagliardi, ... Journal of the American Chemical Society 137 (17), 5770-5781, 2015 | 195 | 2015 |
| Representation of molecular structures with persistent homology for machine learning applications in chemistry J Townsend, CP Micucci, JH Hymel, V Maroulas, KD Vogiatzis Nature communications 11 (1), 3230, 2020 | 173 | 2020 |
| Selective, Tunable O2 Binding in Cobalt(II)–Triazolate/Pyrazolate Metal–Organic Frameworks DJ Xiao, MI Gonzalez, LE Darago, KD Vogiatzis, E Haldoupis, L Gagliardi, ... Journal of the American Chemical Society 138 (22), 7161-7170, 2016 | 123 | 2016 |
| Ab Initio Derived Force Fields for Predicting CO2 Adsorption and Accessibility of Metal Sites in the Metal–Organic Frameworks M-MOF-74 (M = Mn, Co, Ni, Cu) E Haldoupis, J Borycz, H Shi, KD Vogiatzis, P Bai, WL Queen, L Gagliardi, ... The Journal of Physical Chemistry C 119 (28), 16058-16071, 2015 | 122 | 2015 |
| The Electronic Structure of the [Cu3(μ-O)3]2+ Cluster in Mordenite Zeolite and Its Effects on the Methane to Methanol Oxidation KD Vogiatzis, G Li, EJM Hensen, L Gagliardi, EA Pidko The Journal of Physical Chemistry C, 2017 | 105 | 2017 |
| Ab Initio Study of the Adsorption of Small Molecules on Metal–Organic Frameworks with Oxo-centered Trimetallic Building Units: The Role of the Undercoordinated … A Mavrandonakis, KD Vogiatzis, AD Boese, K Fink, T Heine, W Klopper Inorganic chemistry 54 (17), 8251-8263, 2015 | 72 | 2015 |
| 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 | 71 | 2023 |
| Elimination of CO2/N2 Langmuir Sorption and Promotion of “N2-Phobicity” within High-Tg Glassy Membranes CR Maroon, J Townsend, KR Gmernicki, DJ Harrigan, BJ Sundell, ... Macromolecules 52 (4), 1589-1600, 2019 | 70 | 2019 |
| Computational catalysis for metal-organic frameworks: An overview GA McCarver, T Rajeshkumar, KD Vogiatzis Coordination Chemistry Reviews 436, 213777, 2021 | 69 | 2021 |
| Systematic expansion of active spaces beyond the CASSCF limit: a GASSCF/SplitGAS benchmark study KD Vogiatzis, G Li Manni, SJ Stoneburner, D Ma, L Gagliardi Journal of chemical theory and computation 11 (7), 3010-3021, 2015 | 69 | 2015 |
| Accelerated Computational Analysis of Metal–Organic Frameworks for Oxidation Catalysis KD Vogiatzis, E Haldoupis, DJ Xiao, JR Long, JI Siepmann, L Gagliardi The Journal of Physical Chemistry C 120 (33), 18707-18712, 2016 | 67 | 2016 |
| Elastic Single-Ion Conducting Polymer Electrolytes: Toward a Versatile Approach for Intrinsically Stretchable Functional Polymers PF Cao, B Li, G Yang, S Zhao, J Townsend, K Xing, Z Qiang, KD Vogiatzis, ... Macromolecules 53 (9), 3591-3601, 2020 | 65 | 2020 |
| Post-Hartree-Fock methods: configuration interaction, many-body perturbation theory, coupled-cluster theory J Townsend, JK Kirkland, KD Vogiatzis Mathematical Physics in Theoretical Chemistry, 63-117, 2019 | 62 | 2019 |
Laura GagliardiUniversity of ChicagoVerified email at uchicago.edu
