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Konstantinos Vogiatzis - Publications

Affiliations: 
2016- The University of Tennessee, Knoxville, TN, United States 
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50 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2022 Kirkland JK, Johnson SK, Vogiatzis KD. Computational investigation of functionalized carbenes on dinitrogen activation. Journal of Computational Chemistry. PMID 36480003 DOI: 10.1002/jcc.27046  0.799
2022 Chaturvedi A, McCarver GA, Sinha S, Hix EG, Vogiatzis KD, Jiang JJ. A PEGylated Tin-Porphyrin Complex for Electrocatalytic Proton Reduction: Mechanistic Insights into Main-Group Element Catalysis. Angewandte Chemie (International Ed. in English). PMID 35727682 DOI: 10.1002/anie.202206325  0.786
2022 Williams CK, McCarver GA, Chaturvedi A, Sinha S, Ang M, Vogiatzis KD, Jiang JJ. Electrocatalytic Hydrogen Evolution Using A Molecular Antimony Complex under Aqueous Conditions: An Experimental and Computational Study on Main-Group Element Catalysis. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 35652804 DOI: 10.1002/chem.202201323  0.779
2021 Kennedy BJ, Lato AM, Fisch AR, Burke SJ, Kirkland JK, Prevatte CW, Dunlap LE, Smith RT, Vogiatzis KD, Collier JJ, Campagna SR. Potent Anti-Inflammatory, Arylpyrazole-Based Glucocorticoid Receptor Agonists That Do Not Impair Insulin Secretion. Acs Medicinal Chemistry Letters. 12: 1568-1577. PMID 34676039 DOI: 10.1021/acsmedchemlett.1c00379  0.745
2021 Smith BA, Vogiatzis KD. σ-Donation and π-Backdonation Effects in Dative Bonds of Main-Group Elements. The Journal of Physical Chemistry. A. PMID 34477393 DOI: 10.1021/acs.jpca.1c05956  0.655
2021 White MV, Kirkland JK, Vogiatzis KD. Redox states of dinitrogen coordinated to a molybdenum atom. The Journal of Chemical Physics. 154: 224308. PMID 34241210 DOI: 10.1063/5.0050596  0.776
2021 Liu S, Smith BA, Kirkland JK, Vogiatzis KD, Girolami GS. Nature of the Short Rh-Li Contact between Lithium and the Rhodium ω-Alkenyl Complex [Rh(CHCMeCHCH═CH)]. Inorganic Chemistry. PMID 34097392 DOI: 10.1021/acs.inorgchem.1c00737  0.763
2021 Williams CK, McCarver GA, Lashgari A, Vogiatzis KD, Jiang JJ. Electrocatalytic Dechlorination of Dichloromethane in Water Using a Heterogenized Molecular Copper Complex. Inorganic Chemistry. PMID 33733752 DOI: 10.1021/acs.inorgchem.0c03833  0.774
2021 Kokkala P, Rajeshkumar T, Mpakali A, Stratikos E, Vogiatzis KD, Georgiadis D. A Carbodiimide-Mediated P-C Bond-Forming Reaction: Mild Amidoalkylation of -Nucleophiles by Boc-Aminals. Organic Letters. 23: 1726-1730. PMID 33617265 DOI: 10.1021/acs.orglett.1c00155  0.594
2021 McCarver GA, Rajeshkumar T, Vogiatzis KD. Computational catalysis for metal-organic frameworks: An overview Coordination Chemistry Reviews. 436: 213777. DOI: 10.1016/J.CCR.2021.213777  0.628
2020 Townsend J, Vogiatzis KD. Transferable MP2-Based Machine Learning for Accurate Coupled-Cluster Energies. Journal of Chemical Theory and Computation. PMID 33138363 DOI: 10.1021/acs.jctc.0c00927  0.766
2020 Metavarayuth K, Ejegbavwo OA, McCarver G, Myrick ML, Makris TM, Vogiatzis KD, Senanayake SD, Manley OM, Ebrahim AM, Frenkel AI, Hwang S, Rajeshkumar T, Jimenez JD, Chen K, Shustova NB, et al. Direct Identification of Mixed-Metal Centers in Metal-Organic Frameworks: Cu(BTC) Transmetallated with Rh Ions. The Journal of Physical Chemistry Letters. PMID 32894952 DOI: 10.1021/Acs.Jpclett.0C02539  0.742
2020 McCarver GA, Hinde RJ, Vogiatzis KD. Selecting Quantum-Chemical Methods for Lanthanide-Containing Molecules: A Balance between Accuracy and Efficiency. Inorganic Chemistry. PMID 32678585 DOI: 10.1021/acs.inorgchem.0c00808  0.781
2020 Townsend J, Micucci CP, Hymel JH, Maroulas V, Vogiatzis KD. Author Correction: Representation of molecular structures with persistent homology for machine learning applications in chemistry. Nature Communications. 11: 3579. PMID 32665553 DOI: 10.1038/S41467-020-17423-X  0.731
2020 Townsend J, Micucci CP, Hymel JH, Maroulas V, Vogiatzis KD. Representation of molecular structures with persistent homology for machine learning applications in chemistry. Nature Communications. 11: 3230. PMID 32591514 DOI: 10.1038/S41467-020-17035-5  0.749
2020 Aprà E, Bylaska EJ, de Jong WA, Govind N, Kowalski K, Straatsma TP, Valiev M, van Dam HJJ, Alexeev Y, Anchell J, Anisimov V, Aquino FW, Atta-Fynn R, Autschbach J, Bauman NP, ... ... Vogiatzis KD, et al. NWChem: Past, present, and future. The Journal of Chemical Physics. 152: 184102. PMID 32414274 DOI: 10.1063/5.0004997  0.627
2020 Stauber JM, Bloch ED, Vogiatzis KD, Zheng SL, Hadt RG, Hayes D, Chen LX, Gagliardi L, Nocera DG, Cummins CC. Retraction of "Pushing Single-Oxygen-Atom-Bridged Bimetallic Systems to the Right: A Cryptand-Encapsulated Co-O-Co Unit". Journal of the American Chemical Society. PMID 32208617 DOI: 10.1021/Jacs.0C01749  0.447
2020 Cao P, Li B, Yang G, Zhao S, Townsend J, Xing K, Qiang Z, Vogiatzis KD, Sokolov AP, Nanda J, Saito T. Elastic Single-Ion Conducting Polymer Electrolytes: Toward a Versatile Approach for Intrinsically Stretchable Functional Polymers Macromolecules. 53: 3591-3601. DOI: 10.1021/Acs.Macromol.9B02683  0.224
2019 Hymel JH, Townsend J, Vogiatzis KD. CO Capture on Functionalized Calixarenes: A Computational Study. The Journal of Physical Chemistry. A. PMID 31670513 DOI: 10.1021/acs.jpca.9b08670  0.77
2019 Cammarota RC, Xie J, Burgess SA, Vollmer MV, Vogiatzis KD, Ye J, Linehan JC, Appel AM, Hoffmann C, Wang X, Young VG, Lu CC. Thermodynamic and kinetic studies of H and N binding to bimetallic nickel-group 13 complexes and neutron structure of a Ni(η-H) adduct. Chemical Science. 10: 7029-7042. PMID 31588270 DOI: 10.1039/C9Sc02018G  0.721
2019 Shakya DM, Ejegbavwo OA, Rajeshkumar T, Senanayake SD, Brandt AJ, Farzandh S, Acharya N, Ebrahim AM, Frenkel AI, Rui N, Tate GL, Monnier JR, Vogiatzis KD, Shustova NB, Chen DA. Selective Catalytic Chemistry at Rhodium(II) Nodes in Bimetallic Metal-Organic Frameworks. Angewandte Chemie (International Ed. in English). PMID 31529667 DOI: 10.1002/Anie.201908761  0.683
2019 Townsend J, Vogiatzis KD. Data-Driven Acceleration of the Coupled-Cluster Singles and Doubles Iterative Solver. The Journal of Physical Chemistry Letters. 4129-4135. PMID 31290671 DOI: 10.1021/acs.jpclett.9b01442  0.734
2019 Anneser MR, Elpitiya GR, Townsend J, Johnson EJ, Powers XB, DeJesus JF, Vogiatzis KD, Jenkins DM. Unprecedented Five-coordinate Iron(IV) Imides Generate Divergent Spin States Based on Imide R-groups. Angewandte Chemie (International Ed. in English). PMID 30974012 DOI: 10.1002/Anie.201903132  0.745
2019 Townsend J, Braunscheidel NM, Vogiatzis KD. Understanding the Nature of Weak Interactions between Functionalized Boranes and N/O, Promising Functional Groups for Gas Separations. The Journal of Physical Chemistry. A. PMID 30917281 DOI: 10.1021/acs.jpca.9b00912  0.768
2018 Kirkland JK, Khan SN, Casale B, Miliordos E, Vogiatzis KD. Ligand field effects on the ground and excited states of reactive FeO species. Physical Chemistry Chemical Physics : Pccp. PMID 30418434 DOI: 10.1039/C8Cp05372C  0.78
2018 Vogiatzis KD, Polynski MV, Kirkland JK, Townsend J, Hashemi A, Liu C, Pidko EA. Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities. Chemical Reviews. PMID 30376310 DOI: 10.1021/acs.chemrev.8b00361  0.766
2018 Archipov T, Kirkland JK, Vogiatzis KD, Steiner A, Niedner-Schatteburg G, Weis P, Fink K, Hampe O, Kappes MM. 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. The Journal of Physical Chemistry. A. PMID 29630381 DOI: 10.1021/Acs.Jpca.8B01715  0.771
2018 Cao P, Li B, Hong T, Townsend J, Qiang Z, Xing K, Vogiatzis KD, Wang Y, Mays JW, Sokolov AP, Saito T. Superstretchable, Self‐Healing Polymeric Elastomers with Tunable Properties Advanced Functional Materials. 28: 1800741. DOI: 10.1002/Adfm.201800741  0.222
2017 Vogiatzis KD, Ma D, Olsen J, Gagliardi L, de Jong WA. Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations. The Journal of Chemical Physics. 147: 184111. PMID 29141437 DOI: 10.1063/1.4989858  0.477
2017 Vogiatzis KD, Li G, Hensen EJM, Gagliardi L, Pidko EA. Electronic Structure of the [Cu3(μ-O)3](2+) Cluster in Mordenite Zeolite and Its Effects on the Methane to Methanol Oxidation. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 121: 22295-22302. PMID 29051794 DOI: 10.1021/Acs.Jpcc.7B08714  0.52
2017 Spivak M, Vogiatzis KD, Cramer CJ, de Graaf C, Gagliardi L. Quantum Chemical Characterization of Single Molecule Magnets Based on Uranium. The Journal of Physical Chemistry. A. PMID 28128563 DOI: 10.1021/Acs.Jpca.6B10933  0.49
2017 Feng H, Hong T, Mahurin SM, Vogiatzis KD, Gmernicki KR, Long BK, Mays JW, Sokolov AP, Kang N, Saito T. Gas separation mechanism of CO2 selective amidoxime-poly(1-trimethylsilyl-1-propyne) membranes Polymer Chemistry. 8: 3341-3350. DOI: 10.1039/C7Py00056A  0.261
2017 Stoneburner SJ, Livermore V, McGreal ME, Yu D, Vogiatzis KD, Snurr RQ, Gagliardi L. Correction to “Catechol-Ligated Transition Metals: A Quantum Chemical Study on a Promising System for Gas Separation” Journal of Physical Chemistry C. 121: 20553-20553. DOI: 10.1021/Acs.Jpcc.7B08653  0.474
2017 Stoneburner SJ, Livermore V, McGreal ME, Yu D, Vogiatzis KD, Snurr RQ, Gagliardi L. Catechol-Ligated Transition Metals: A Quantum Chemical Study on a Promising System for Gas Separation Journal of Physical Chemistry C. 121: 10463-10469. DOI: 10.1021/Acs.Jpcc.7B02685  0.555
2016 Xiao DJ, Gonzalez MI, Darago LE, Vogiatzis KD, Haldoupis E, Gagliardi L, Long JR. Selective, Tunable O2 Binding in Cobalt(II)-Triazolate/Pyrazolate Metal-Organic Frameworks. Journal of the American Chemical Society. PMID 27180991 DOI: 10.1021/Jacs.6B03680  0.544
2016 Vogiatzis KD, Haldoupis E, Xiao DJ, Long JR, Siepmann JI, Gagliardi L. Accelerated Computational Analysis of Metal-Organic Frameworks for Oxidation Catalysis Journal of Physical Chemistry C. 120: 18707-18712. DOI: 10.1021/Acs.Jpcc.6B07115  0.546
2015 Vogiatzis KD, Li Manni G, Stoneburner SJ, Ma D, Gagliardi L. Systematic Expansion of Active Spaces beyond the CASSCF Limit: A GASSCF/SplitGAS Benchmark Study. Journal of Chemical Theory and Computation. 11: 3010-3021. PMID 26575738 DOI: 10.1021/Acs.Jctc.5B00191  0.461
2015 Vogiatzis KD, Klopper W, Friedrich J. Non-covalent Interactions of CO₂ with Functional Groups of Metal-Organic Frameworks from a CCSD(T) Scheme Applicable to Large Systems. Journal of Chemical Theory and Computation. 11: 1574-84. PMID 26574367 DOI: 10.1021/ct5011888  0.368
2015 Stauber JM, Bloch ED, Vogiatzis KD, Zheng SL, Hadt RG, Hayes D, Chen LX, Gagliardi L, Nocera DG, Cummins CC. Pushing MOM to the Right: A Cryptand-Encapsulated Co-O-Co Unit. Journal of the American Chemical Society. PMID 26559923 DOI: 10.1021/Jacs.5B09827  0.53
2015 Mavrandonakis A, Vogiatzis KD, Boese AD, Fink K, Heine T, Klopper W. 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. Inorganic Chemistry. 54: 8251-63. PMID 26252363 DOI: 10.1021/Acs.Inorgchem.5B00689  0.646
2015 Völcker F, Mück FM, Vogiatzis KD, Fink K, Roesky PW. Bi- and trimetallic rare-earth-palladium complexes ligated by phosphinoamides. Chemical Communications (Cambridge, England). 51: 11761-4. PMID 26108472 DOI: 10.1039/C5Cc03944D  0.602
2015 Verma P, Vogiatzis KD, Planas N, Borycz J, Xiao DJ, Long JR, Gagliardi L, Truhlar DG. Mechanism of Oxidation of Ethane to Ethanol at Iron(IV)-Oxo Sites in Magnesium-Diluted Fe2(dobdc). Journal of the American Chemical Society. 137: 5770-81. PMID 25882096 DOI: 10.1021/Jacs.5B00382  0.769
2015 Siedschlag RB, Bernales V, Vogiatzis KD, Planas N, Clouston LJ, Bill E, Gagliardi L, Lu CC. Catalytic silylation of dinitrogen with a dicobalt complex. Journal of the American Chemical Society. 137: 4638-41. PMID 25799204 DOI: 10.1021/Jacs.5B01445  0.739
2015 Haldoupis E, Borycz J, Shi H, Vogiatzis KD, Bai P, Queen WL, Gagliardi L, Siepmann JI. 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) Journal of Physical Chemistry C. 119: 16058-16071. DOI: 10.1021/Acs.Jpcc.5B03700  0.764
2014 Ahnen S, Hehn AS, Vogiatzis KD, Trachsel MA, Leutwyler S, Klopper W. Accurate computations of the structures and binding energies of the imidazole ⋯benzene and pyrrole ⋯benzene complexes Chemical Physics. 441: 17-22. DOI: 10.1016/J.Chemphys.2014.05.023  0.323
2014 Vogiatzis KD, Haunschild R, Klopper W. Accurate atomization energies from combining coupled-cluster computations with interference-corrected explicitly correlated second-order perturbation theory Theoretical Chemistry Accounts. 133: 1-12. DOI: 10.1007/s00214-014-1446-0  0.294
2013 Vogiatzis KD, Klopper W. Accurate non-covalent interactions with basis-set corrections from interference-corrected perturbation theory: Comparison with the S22B database Molecular Physics. 111: 2299-2305. DOI: 10.1080/00268976.2013.805888  0.284
2011 Vogiatzis KD, Klopper W, Mavrandonakis A, Fink K. Magnetic properties of paddlewheels and trinuclear clusters with exposed metal sites. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 12: 3307-19. PMID 22144373 DOI: 10.1002/Cphc.201100559  0.63
2011 Vogiatzis KD, Barnes EC, Klopper W. Interference-corrected explicitly-correlated second-order perturbation theory Chemical Physics Letters. 503: 157-161. DOI: 10.1016/j.cplett.2010.12.065  0.224
2009 Vogiatzis KD, Mavrandonakis A, Klopper W, Froudakis GE. Ab initio study of the interactions between CO(2) and N-containing organic heterocycles. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 10: 374-83. PMID 19137564 DOI: 10.1002/Cphc.200800583  0.615
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