Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities von Vogiatzis, Konstantinos D, Polynski, Mikhail V, Kirkland, Justin K, Townsend, Jacob, Hashemi, Ali, Liu, Chong, Pidko, Evgeny A

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Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations von Vogiatzis, Konstantinos D., Ma, Dongxia, Olsen, Jeppe, Gagliardi, Laura, de Jong, Wibe A.

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Representation of molecular structures with persistent homology for machine learning applications in chemistry von Townsend, Jacob, Micucci, Cassie Putman, Hymel, John H., Maroulas, Vasileios, Vogiatzis, Konstantinos D.

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Data-Driven Acceleration of the Coupled-Cluster Singles and Doubles Iterative Solver von Townsend, Jacob, Vogiatzis, Konstantinos D

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Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal–Organic Framework Database: CoRE MOF 2019 von Chung, Yongchul G, Haldoupis, Emmanuel, Bucior, Benjamin J, Haranczyk, Maciej, Lee, Seulchan, Zhang, Hongda, Vogiatzis, Konstantinos D, Milisavljevic, Marija, Ling, Sanliang, Camp, Jeffrey S, Slater, Ben, Siepmann, J. Ilja, Sholl, David S, Snurr, Randall Q

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Mechanism of Oxidation of Ethane to Ethanol at Iron(IV)–Oxo Sites in Magnesium-Diluted Fe2(dobdc) von Verma, Pragya, Vogiatzis, Konstantinos D, Planas, Nora, Borycz, Joshua, Xiao, Dianne J, Long, Jeffrey R, Gagliardi, Laura, Truhlar, Donald G

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Elastic Single-Ion Conducting Polymer Electrolytes: Toward a Versatile Approach for Intrinsically Stretchable Functional Polymers von Cao, Peng-Fei, Li, Bingrui, Yang, Guang, Zhao, Sheng, Townsend, Jacob, Xing, Kunyue, Qiang, Zhe, Vogiatzis, Konstantinos D, Sokolov, Alexei P, Nanda, Jagjit, Saito, Tomonori

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Selective, Tunable O2 Binding in Cobalt(II)–Triazolate/Pyrazolate Metal–Organic Frameworks von Xiao, Dianne J, Gonzalez, Miguel I, Darago, Lucy E, Vogiatzis, Konstantinos D, Haldoupis, Emmanuel, Gagliardi, Laura, Long, Jeffrey R

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Unprecedented Five‐Coordinate Iron(IV) Imides Generate Divergent Spin States Based on the Imide R‐Groups von Anneser, Markus R., Elpitiya, Gaya R., Townsend, Jacob, Johnson, Elizabeth J., Powers, Xian B., DeJesus, Joseph F., Vogiatzis, Konstantinos D., Jenkins, David M.

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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) von Haldoupis, Emmanuel, Borycz, Joshua, Shi, Huiliang, Vogiatzis, Konstantinos D, Bai, Peng, Queen, Wendy L, Gagliardi, Laura, Siepmann, J. Ilja

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Accelerated Computational Analysis of Metal–Organic Frameworks for Oxidation Catalysis von Vogiatzis, Konstantinos D, Haldoupis, Emmanuel, Xiao, Dianne J, Long, Jeffrey R, Siepmann, J. Ilja, Gagliardi, Laura

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Ab initio Study of the Interactions between CO2 and N-Containing Organic Heterocycles von Vogiatzis, Konstantinos D., Mavrandonakis, Andreas, Klopper, Wim, Froudakis, George E.

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Ligand field effects on the ground and excited states of reactive FeO2+ species von Kirkland, Justin K, Khan, Shahriar N, Casale, Bryan, Miliordos, Evangelos, Vogiatzis, Konstantinos D

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Thermodynamic and kinetic studies of H2 and N2 binding to bimetallic nickel-group 13 complexes and neutron structure of a Ni(η2-H2) adduct von Cammarota, Ryan C, Xie, Jing, Burgess, Samantha A, Vollmer, Matthew V, Vogiatzis, Konstantinos D, Ye, Jingyun, Linehan, John C, Appel, Aaron M, Hoffmann, Christina, Wang, Xiaoping, Young, Victor G, Lu, Connie C

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Selective Catalytic Chemistry at Rhodium(II) Nodes in Bimetallic Metal–Organic Frameworks von Shakya, Deependra M., Ejegbavwo, Otega A., Rajeshkumar, Thayalan, Senanayake, Sanjaya D., Brandt, Amy J., Farzandh, Sharfa, Acharya, Narayan, Ebrahim, Amani M., Frenkel, Anatoly I., Rui, Ning, Tate, Gregory L., Monnier, John R., Vogiatzis, Konstantinos D., Shustova, Natalia B., Chen, Donna A.

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Author Correction: Representation of molecular structures with persistent homology for machine learning applications in chemistry von Townsend, Jacob, Micucci, Cassie Putman, Hymel, John H., Maroulas, Vasileios, Vogiatzis, Konstantinos D.

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Polymer graph neural networks for multitask property learning von Queen, Owen, McCarver, Gavin A., Thatigotla, Saitheeraj, Abolins, Brendan P., Brown, Cameron L., Maroulas, Vasileios, Vogiatzis, Konstantinos D.

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Transferable MP2-Based Machine Learning for Accurate Coupled-Cluster Energies von Townsend, Jacob, Vogiatzis, Konstantinos D

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Theoretical Investigation of Actinide Ligation in Aqueous and Organic Phase for Nuclear Waste Treatment von Laub, Jeffrey A., Vogiatzis, Konstantinos D.

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Electronic Structure of the [Cu3(μ-O)3]2+ Cluster in Mordenite Zeolite and Its Effects on the Methane to Methanol Oxidation von Vogiatzis, Konstantinos D, Li, Guanna, Hensen, Emiel J. M, Gagliardi, Laura, Pidko, Evgeny A

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