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Publications

CoRE MOF 2.0 The Journal of Physical Chemistry C ChemComm

  1. N. Shahidi, J. A. Laub, K. D. Vogiatzis, M. Doxastakis, Multiscale Modeling of Vinyl-addition Polynorbornenes: The Effect of Stereochemistry on Melt Properties, Polymers, 2024, 16, 2243.

  2. R. J. Lastowski, K. D. Vogiatzis, G. S. Girolami, Measuring the Magnetic Anisotropy of Metal-Metal Multiple Bonds: The Importance of Correcting for Ligand Effects, Inorg. Chem., 2024, 63, 15546.
  3. B. A. Smith, S. Hakimov, D. M. Jenkins, K. D. Vogiatzis, Ligand Engineering of Tetra N-Heterocyclic Carbenes for Boosting Catalytic Aziridination, Dalton Trans., 2024, 53, 14665.

  4. J. J. Russell, J. F. DeJesus, B. A. Smith, P. Nalaoh, K. D. Vogiatzis, D. M. Jenkins, Disparate Reactivity of a Chiral Iron(II) Tetracarbene Complex with Organic Azides, Dalton Trans., 2024, 53, 10819.

  5. H. Ju, Z. Yin, Z. Demchuk, V. Bocharova, C. Gainaru, J. A. Laub, K. D. Vogiatzis, R. Advincula, J. Chen, P.-F. Cao, Constructing Crown Ether-Based Supramolecular Adhesives with Ambient-Temperature Applicable and Durable Adhesion, Adv. Func. Mater., 2024, 34, 2402165.
  6. M. V. White, E. Claveau, E. Miliordos, K. D. Vogiatzis, Electronic Structure and Ligand Effects on the Activation and Cleavage of N2 on a Mo Center, J. Phys. Chem. A, 2024, 128, 2038.

  7. P. D. V. S. Pathirage, J. T. Phillips, K. D. Vogiatzis, Exploration of the Two-electron Excitation Space with Data-driven Coupled-cluster, J. Phys. Chem. A, 2024, 128, 1938.

  8. R. J. Lastowski, J. T. Yarranton, L. Zhu, K. D. Vogiatzis, G. S. Girolami, Three-Center M–H–B Bonds Are Strong Field Interactions. Synthesis and Characterization of M(CH2NMe2BH3)3 Complexes of Titanium, Chromium, and Cobalt, J. Am. Chem. Soc., 2023, 43, 23585.
  9. R. J. Lastowski, C. M. Caroff, K. D. Vogiatzis, G. S. Girolami, Synthesis and Characterization of Chelating Alkyl-borohydride Complexes of Thorium and Uranium: Th(CH2NMe2BH3)4 and U(CH2NMe2BH3)4, Organometallics, 2023, 42, 2839.
  10. J. A. Laub, K. D. Vogiatzis, Theoretical Investigation of Actinide Ligation in Aqueous and Organic Phase for Nuclear Waste Treatment, J. Phys. Chem. A, 2023, 127, 5523.

  11. G. M. Jones, R. R. Li, A. E. DePrince III, K. D. Vogiatzis, Data-driven Refinement of Electronic Energies from Two-electron Reduced-density-matrix Theory, J. Phys. Chem. Lett., 2023, 14, 6377.

  12. O. Queen, G. A. McCarver, S. Thatigotla, B. P. Abolins, C. L. Brown, V. Maroulas, K. D. Vogiatzis, Polymer Graph Neural Networks for Multitask Property Learning, npj Comput. Mater., 2023, 9, 90.

  13. A. G. Sylvanus, K. D. Vogiatzis, Accurate Interaction Energies of CO2 with the 20 Naturally Occurring Amino Acids, ChemPhysChem, 2023, 24, e202300027.

  14. G. M. Jones, B. Story, V. Maroulas, K. D. Vogiatzis, Molecular Representations for Machine Learning, ACS In Focus Series, 2023.

  15. J. A. Laub, K. D. Vogiatzis, Quantum Chemistry and Ligand Topology for Actinide Separations: The 343HOPO Case, 2023 ANS Student Conference, 2023, American Nuclear Society.
  16. G. M. Jones, B. A. Smith, J. K. Kirkland, K. D. Vogiatzis, Data-Driven Ligand Field Exploration of Fe(IV)-oxo Sites for C-H Activation, Inorg. Chem. Front., 2023, 10, 1062.

  17. J. K. Kirkland, S. K. Johnson, K. D. Vogiatzis, Computational Investigation of Functionalized Carbenes on Dinitrogen Activation, J. Comput. Chem., 2023, 44, 832.

  18. A. Chaturvedi, G. A. McCarver, S. Sinha, E. G. Hix, K. D. Vogiatzis, J. Jiang, A PEGylated Tin-Porphyrin Complex for Electrocatalytic Proton Reduction: Mechanistic Insights into Main-Group Element Catalysis, Angew. Chemie Int. Ed., 2022, 61, e202206325.
  19. G. M. Jones, P. D. V. S. Pathirage, K. D. Vogiatzis, Data-driven Acceleration of Coupled-Cluster Theory and Perturbation Theory Methods, in: “Quantum Chemistry in the Age of Machine Learning”, 2022, Editor: Pavlo Dral, Elsevier, pp. 509-529.

  20. D. A. Chen, J. D. Jimenez, S. D. Senanayake, J. P. Stetzler, D. M. Shakya, G. A. McCarver, T. Rajeshkumar, K. D. Vogiatzis, A. Mathur, N. B. Shustova, M. L. Myrick, K. Metavarayuth, M. M. Royko, J. Lauterbach, G. L. Tate, J. R. Monnier, Mechanistic Investigations of Gas-Phase Catalytic Hydrogenation in Metal-Organic Frameworks: Cooperative Activity of the Metal and Linker Sites in CuxRh3-x(BTC)2, J. Phys. Chem. C, 2022, 126, 11553.
  21. C. K. Williams, G. A. McCarver, A. Chaturvedi, S. Sinha, M. Ang, K. D. Vogiatzis, J. Jiang, Electrocatalytic Hydrogen Evolution Using A Molecular Antimony Complex under Aqueous Conditions: An Experimental and Computational Study on Main-Group Element Catalysis, Chem. Eur. J., 2022, 28, e202201323.

  22. X. Wang, T. J. Wilson, C. R. Maroon, J. A. Laub, S. E. Rheingold, K. D. Vogiatzis, B. K. Long, Vinyl-Addition Fluoroalkoxysilyl-Substituted Polynorbornene Membranes for CO2/CH4 Separation, ACS Appl. Polym. Mater., 2022, 4, 7976.
  23. B. J. Kennedy, A. M. Lato, A. R. Fisch, S. J. Burke, J. K. Kirkland, C. W. Prevatte, L. E. Dunlap, R. T. Smith, K. D. Vogiatzis, J. J. Collier, S. R. Campagna, Potent Anti-Inflammatory, Arylpyrazole-Based Glucocorticoid Receptor Agonists That Do Not Impair Insulin Secretion, ACS Med. Chem. Lett., 2021, 12, 1568.
  24. B. A. Smith, K. D. Vogiatzis, σ-donation and π-backdonation Effects in Dative Bonds of Main-group Elements, J. Phys. Chem. A., 2021, 125, 7956.

  25. M. V. White, J. K. Kirkland, K. D. Vogiatzis, Redox States of Dinitrogen Coordinated to a Molybdenum Atom, J. Chem. Phys., 2021, 154, 224308.

  26. S. Liu, B. A. Smith, J. K. Kirkland, K. D. Vogiatzis, G. S. Girolami, Nature of the Short Rh–Li Contact between Lithium and the Rhodium ω-Alkenyl Complex [Rh(CH2CMe2CH2CH=CH2)2]–, Inorg. Chem., 2021, 60, 8790.

  27. C. K. Williams, G. A. McCarver, A. Lashgari, K. D. Vogiatzis, J. Jiang, Electrocatalytic Dechlorination of Dichloromethane in Water Using a Heterogenized Molecular Copper Complex , Inorg. Chem., 2021, 60, 4915.

  28. P. Kokkala, T. Rajeshkumar, A. Mpakali, E. Stratikos, K. D. Vogiatzis, D. Georgiadis, A Carbodiimide-Mediated P-C Bond-Forming Reaction: Mild Amidoalkylation of P-Nucleophiles by Boc-Aminals, Org. Lett., 2021, 23, 1726.

  29. G. A. McCarver, T. Rajeshkumar, K. D. Vogiatzis, Computational Catalysis for Metal-Organic Frameworks: An Overview, Coord. Chem. Rev., 2021, 436, 213777.

  30. J. Townsend, K. D. Vogiatzis, Transferable MP2-Based Machine Learning for Accurate Coupled-Cluster Energies, J. Chem. Theory Comput., 2020, 16, 7453.

  31. K. Metavarayuth, O. Ejegbavwo, G. McCarver, M. L. Myrick, T. M. Makris, K. D. Vogiatzis, S. D. Senanayake, O. M. Manley, A. M. Ebrahim, A. I. Frenkel, S. Hwang, T. Rajeshkumar, J. D. Jimenez, K. Chen, N. B. Shustova, D. A. Chen, Direct Identification of Mixed-Metal Centers in Metal–Organic Frameworks: Cu3(BTC)2 Transmetalated with Rh2+ Ions, J. Phys. Chem. Lett., 2020, 11, 8138.
  32. G. A. McCarver, R. J. Hinde, K. D. Vogiatzis, Selecting Quantum Chemical Methods for Ln-Containing Molecules: A Balance Between Accuracy and Efficiency, Inorg. Chem., 2020, 59, 10492.

  33. J. Townsend, C. P. Micucci, J. H. Hymel, V. Maroulas, K. D. Vogiatzis, Representation of molecular structures with persistent homology for machine learning applications in chemistry, Nat. Commun., 2020, 11, 3230.

  34. M. A. Higgins, C. R. Maroon, J. Townsend, X. Wang, K. D. Vogiatzis, B. K. Long, Evaluating the impact of functional groups on membrane‐mediated CO2/N2 gas separations using a common polymer backbone, J. Polym. Sci., 2020, 58, 2644.
  35. E. Aprà et al., NWChem: Past, present, and future , J. Chem. Phys., 2020, 152, 184102.
  36. P.-F. Cao, B. Li, G. Yang, S. Zhao, J. Townsend, K. Xing, Z. Qiang, K. D. Vogiatzis, A. P. Sokolov, J. Nanda, T. Saito, Elastic Single-Ion Conducting Polymer Electrolytes: Toward a Versatile Approach for Intrinsically Stretchable Functional Polymers, Macromolecules, 2020, 53, 3591.
  37. Y. Pan, S. Ge, Z. Rashid, S. Gao, A. Erwin, V. Tsukruk, K. D. Vogiatzis, A. P. Sokolov, H. Yang, P.-F. Cao, Pressure-Sensitive Adhesives as Efficient Polymer Binders for High-Capacity Silicon Electrodes, ACS Appl. Energy Mater., 2020, 3, 3387.
  38. B. Jacobs, J. Townsend, K. D. Vogiatzis, J. B. Brantley, Ion Specific Fluorescence Modulation of Polyvinyl Alcohol-Boronate Matrices, Polym. Chem., 2020, 11, 1919.
  39. C. R. Maroon, J. Townsend, M. A. Higgins, D. J. Harrigan, B. J. Sundell, J. A. Lawrence III, J. T. O’Brien, D. O’Neal, K. D. Vogiatzis, B. K. Long, Addition-type Alkoxysilyl-substituted Polynorbornenes for Post-combustion Carbon Dioxide Separations, J. Membr. Sci., 2020, 595, 117532.
  40. J. H. Hymel, J. Townsend, K. D. Vogiatzis, CO2 Capture on Functionalized Calixarenes. A Computational Study, J. Phys. Chem. A, 2019, 123, 10116.

  41. Y. G. Chung, E. Haldoupis, B. J. Bucior, M. Haranczyk, S. Lee, H. Zhang, K. D. Vogiatzis, M. Milisavljevic, S. Ling, J. S. Camp, B. Slater, J. I. Siepmann, D. S. Sholl, R. Q. Snurr, Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal-Organic Framework Database: CoRE MOF 2019, J. Chem. Eng. Data, 2019, 64, 5985.
  42. D. M. Shakya, O. A. Ejegbavwo, T. Rajeshkumar, S. D. Senanayake, A. J. Brandt, S. Farzandh, N. Acharya, A. M. Ebrahim, A. I. Frenkel, N. Rui, G. L. Tate, J. R. Monnier, K. D. Vogiatzis, N. B. Shustova, D. A. Chen, Selective Catalytic Chemistry at Rhodium(II) Nodes in Bimetallic Metal–Organic Frameworks, Angew. Chemie Int. Ed., 2019, 58, 16533-16537.
  43. J. Townsend, K. D. Vogiatzis, Data-Driven Acceleration of the Coupled-Cluster Singles and Doubles Iterative Solver, J. Phys. Chem. Lett., 2019, 10, 4129.
  44. R. C. Cammarota, J. Xie, S. A. Burgess, M. V. Vollmer, K. D. Vogiatzis, J. Ye, J. C. Linehan, A.M. Appel, C. Hoffmann, X. Wang, V. G. Young Jr., C. C. Lu, Thermodynamic and kinetic studies of H2 and N2 binding to bimetallic nickel-group 13 complexes and neutron structure of a Ni(η2-H2) adduct, Chem. Sci., 2019, 10, 7029.
  45. M. R. Anneser, G. R. Elpitiya, J. Townsend, E. J. Johnson, X. B. Powers, J. F. DeJesus, K. D. Vogiatzis, D. M. Jenkins, Unprecedented Five‐coordinate Iron(IV) Imides Generate Divergent Spin States Based on Imide R‐groups, Angew. Chemie Int. Ed., 2019, 58, 8115.
  46. J. Townsend, N. M. Braunscheidel, K. D. Vogiatzis, Understanding the Nature of Weak Interactions Between Functionalized Boranes and N2/O2, Promising Functional Groups for Gas Separations, J. Phys. Chem. A, 2019, 123, 3315.
  47. C. R. Maroon, J. Townsend, K. R. Gmernicki, D. J. Harrigan, B. J. Sundell, J. A. Lawrence, III, S. M. Mahurin, K. D. Vogiatzis, B. K. Long, Elimination of CO2/N2 Langmuir Sorption and Promotion of “N2-Phobicity” within High-Tg Glassy Membranes, Macromolecules, 2019, 52, 1589.
  48. K. D. Vogiatzis, M. V. Polynski, J. K. Kirkland, J. Townsend, A. Hashemi, C. Liu, E. A. Pidko, Computational Approach to Molecular Catalysis by 3d Transition metals: Challenges and Opportunities, Chem. Rev., 2019, 119, 2453. 
  49. J. K. Kirkland, S. N. Khan, B. Casale, E. Miliordos, K. D. Vogiatzis, Ligand Field Effects on the Ground and Excited States of Reactive FeO2+ Species, Phys. Chem. Chem. Phys., 2018, 20, 28786. Graphical abstract: Ligand field effects on the ground and excited states of reactive FeO2+ species
  50. J. Townsend, J. K. Kirkland, K. D. Vogiatzis, Post-Hartree-Fock methods: configuration interaction, many-body perturbation theory, coupled-cluster theory, in: “Mathematical Physics in Theoretical Chemistry”, 2018, Elsevier, pp. 63-117. Book Chapter
  51. T. Archipov, J. K. Kirkland, K. D. Vogiatzis, A. Steiner, G. Niedner-Schatteburg, P. Weis, K. Fink, O. Hampe, M. M. Kappes, Gas-Phase Ion Chemistry of Metalloporphyrin Anions with Molecular Oxygen: Probing the Influence of the Oxidation- and Spin-State of the Central Transition Metal by Experiment and Theory, J. Phys. Chem. A, 2018, 122, 4357.
  52. P.-F. Cao, B. Li, T. Hong, J. Townsend, Z. Qiang, K. Xing, K. D. Vogiatzis, Y. Wang, J. W. Mays, A. P. Sokolov, T. Saito, Super-Stretchable Polymeric Elastomers with Healable Gas Separation Capability, Adv. Funct. Mater., 2018, 28, 1800741.
  53. K. D. Vogiatzis, D. Ma, J. Olsen, L. Gagliardi, W.A. de Jong, Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations, J. Chem. Phys., 2017, 147, 184111.
  54. K. D. Vogiatzis, G. Li, E. J.M. Hensen, L. Gagliardi, E. A. Pidko, The Electronic Structure of the [Cu3(μ-O)3]2+ Cluster in Mordenite Zeolite and its Effects on the Methane to Methanol Oxidation, J. Phys. Chem. C, 2017, 121, 22295.

    Cu3_O3_TOC

  55. H. Feng, T. Hong, S. M. Mahurin, K. D. Vogiatzis, K. R. Gmernicki, B. K. Long, J. W. Mays, A. P. Sokolov, N.-G. Kang, T. Saito, Gas separation mechanism of CO2 selective amidoxime-poly(1-trimethylsilyl-1-propyne) membranes, Polym. Chem., 2017, 8, 3341.

University of Minnesota

  1. S. J. Stoneburner, V. Livermore, M. E. McGreal, D. Yu, K. D. Vogiatzis, R. Q. Snurr, L. Gagliardi, Catechol-Ligated Transition Metals: A Quantum Chemical Study on a Promising System for Gas Separation, J. Phys. Chem. C, 2017, 121, 10463.
  2. M. Spivak, K. D. Vogiatzis, C. J. Cramer, C. de Graaf, L. Gagliardi, Quantum Chemical Characterization of Single Molecule Magnets Based on Uranium, J. Phys. Chem. A, 2017, 121, 1726.
  3. K. D. Vogiatzis, E. Haldoupis, D. J. Xiao, J. R. Long, J. I. Siepmann, L. Gagliardi, Accelerated Computational Analysis of Metal–Organic Frameworks for Oxidation Catalysis, J. Phys. Chem. C, 2016, 120, 18707.
  4. D. J. Xiao, M. I Gonzales, L. E. Darago, K. D. Vogiatzis, E. Haldoupis, L. Gagliardi, J. R. Long, Selective, Tunable O2 Binding in Cobalt(II)– Triazolate/Pyrazolate Metal–Organic Frameworks, J. Am. Chem. Soc., 2016, 138, 7161.
  5. E. Haldoupis, J. Borycz, H. Shi, K. D. Vogiatzis, P. Bai, W. L. Queen, L. Gagliardi, J. I. Siepmann, Ab initio derived force fields for CO2 adsorption in M-MOF-74 (M= Mn, Co, Ni, Cu), J. Phys. Chem. C, 2015, 119, 16058.
  6. K. D. Vogiatzis, G. Li Manni, S. Stoneburner, D. Ma, L. Gagliardi, Systematic Expansion of Active Spaces beyond the CASSCF Limit: A GASSCF/SplitGAS Benchmark Study, J. Chem. Theory Comput., 2015, 11, 3010.
  7. P. Verma, K. D. Vogiatzis, N Planas, J. Borycz, D. J. Xiao, J. R. Long, L. Gagliardi, D. G. Truhlar, Mechanism of Oxidation of Ethane to Ethanol at Iron(IV)–Oxo Sites in Magnesium-Diluted Fe2(dobdc), J. Am. Chem. Soc., 2015, 137, 5770.
  8. R. B. Siedschlag, V. Bernales, K. D. Vogiatzis, N. Planas, L. J. Clouston, E. Bill, L. Gagliardi, C. C. Lu, Catalytic Silylation of Dinitrogen Using a Dicobalt Complex, J. Am. Chem. Soc., 2015, 137, 4638.

 

Karlsruhe Institute of Technology, Germany

  1. A. Mavrandonakis, K. D. Vogiatzis, A. D. Boese, K. Fink, T. Heine, W. Klopper, Ab initio study of the adsorption of small molecules on Metal-Organic Frameworks with oxo-centered trimetallic building units: The role of the undercoordinated metal ion, Inorg. Chem., 2015, 54, 8251.
  2. F. Völcker, F. M. Mück, K. D. Vogiatzis, K. Fink, P. W. Roesky, Bi- and Trimetallic Rare-Earth/Palladium Complexes Ligated by Phosphinoamides, Chem. Commun., 2015, 51, 11761.
  3. K. D. Vogiatzis, W. Klopper, J. Friedrich, Non-covalent interactions of CO2 with Functional Groups of MOFs from a CCSD(T) Scheme Applicable on Large Systems, J. Chem. Theory Comput., 2015, 11, 1574.
  4. S. Ahnen, A.-S. Hehn, K. D. Vogiatzis, M. A. Trachsel, S. Leutwyler, W. Klopper, Interaction energies of the imidazole···benzene and pyrrole···benzene complexes from coupled-cluster theory at the basis-set limit, Chem. Phys., 2014, 441, 17.
  5. K. D. Vogiatzis, R. Haunschild, W. Klopper, Accurate atomization energies from combining coupled-cluster computations with interference-corrected explicitly-correlated second-order perturbation theory, Theor. Chem. Acc., 2014, 133, 1446.
  6. K. D. Vogiatzis, W. Klopper, Accurate Non-covalent Interactions with Basis-set Corrections from Interference-corrected Perturbation Theory: Comparison with the S22B Database, Mol. Phys., 2013, 14-15, 2299.
  7. K. D. Vogiatzis, W. Klopper, A. Mavrandonakis, K. Fink, Magnetic Properties of Paddlewheels and Trinuclear Clusters with Exposed Metal Sites, ChemPhysChem, 2011, 12, 3307.
  8. K. D. Vogiatzis, E. C. Barnes, W. Klopper, Interference-corrected Explicitly-correlated Second-order Perturbation theory, Chem. Phys. Lett., 2011, 503, 157.

 

University of Crete, Greece

  1. K. D. Vogiatzis, A. Mavrandonakis, W. Klopper, G. Froudakis, Ab initio Study of the Interactions between CO2 and N-Containing Organic Heterocycles, ChemPhysChem, 2009, 10, 374.
  2. K. D. Vogiatzis, A. Mavrandonakis, W. Klopper, G. Froudakis, “On the Interaction between Carbon Dioxide and Nanomaterials with High Accuracy ab initio and DFT Calculations”, Proceedings of International Conference on Computational, Methods in Science and Engineering, Vol. 1148, 397 (2009).

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