Konstantinos D. Vogiatzis

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Laura GagliardiUniversity of ChicagoE-mailová adresa ověřena na: uchicago.edu
Justin K Kirkland.Brigham Young UniversityE-mailová adresa ověřena na: alum.utk.edu
Wim KlopperProfessor für Theoretische Chemie, Karlsruher Institut für TechnologieE-mailová adresa ověřena na: kit.edu
Emmanuel HaldoupisPostdoctoral Research Assistant , University of MinnesotaE-mailová adresa ověřena na: umn.edu
J. Ilja SiepmannDepts. of Chemistry and of Chem. Eng. & Mats. Sci. and Chemical Theory Center, U. MinnesotaE-mailová adresa ověřena na: umn.edu
Connie C. Lu (盧之瑜)Professor, Insititute of Inorganic Chemistry, University of BonnE-mailová adresa ověřena na: uni-bonn.de
Brian K. LongUniversity of Texas, Cornell University, University of TennesseeE-mailová adresa ověřena na: utk.edu
Gavin McCarverResearch ChemistE-mailová adresa ověřena na: nist.gov
Alexei P. SokolovGovernor's chair. Professor, University of Tennessee and Oak Ridge National LaboratoryE-mailová adresa ověřena na: utk.edu
Tomonori SaitoOak Ridge National LaboratoryE-mailová adresa ověřena na: ornl.gov
Randall SnurrNorthwestern UniversityE-mailová adresa ověřena na: northwestern.edu
Jeffrey R LONGDepartment of Chemistry, University of California, BerkeleyE-mailová adresa ověřena na: berkeley.edu
Vasileios MaroulasAssociate Vice Chancellor for Research at University of Tennessee, KnoxvilleE-mailová adresa ověřena na: utk.edu
Dianne J. XiaoUniversity of WashingtonE-mailová adresa ověřena na: uw.edu
Rajeshkumar thayalanResearch Scientist, LPCNO,INSAE-mailová adresa ověřena na: insa-toulouse.fr
Andreas MavrandonakisMaterials Science Institute of Madrid, CSICE-mailová adresa ověřena na: icmm.csic.es
Evgeny PidkoProfessor, Delft University of TechnologyE-mailová adresa ověřena na: tudelft.nl
Prof. Natalia ShustovaUniversity of South CarolinaE-mailová adresa ověřena na: sc.edu
Karin FinkKarlsruhe Institute of TechnologyE-mailová adresa ověřena na: kit.edu
Jeppe OlsenE-mailová adresa ověřena na: chem.au.dk

Sledovat

Konstantinos D. Vogiatzis

Associate Professor, University of Tennessee, Knoxville

E-mailová adresa ověřena na: utk.edu - Domovská stránka

Theoretical Chemistry Quantum Chemistry Machine Learning Intermolecular Interactions


Název Seřadit podle citací Seřadit podle roku Seřadit podle názvu	Citace Citace	Rok
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	664	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	658	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	392	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	228	2009
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	201	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	197	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	189	2015
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	183	2017
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	133	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	119	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	111	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	99	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	65	2015
Elimination of CO₂/N₂ Langmuir Sorption and Promotion of “N₂-Phobicity” within High-T_g Glassy Membranes CR Maroon, J Townsend, KR Gmernicki, DJ Harrigan, BJ Sundell, ... Macromolecules 52 (4), 1589-1600, 2019	64	2019
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	63	2016
Computational catalysis for metal-organic frameworks: An overview GA McCarver, T Rajeshkumar, KD Vogiatzis Coordination Chemistry Reviews 436, 213777, 2021	62	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	58	2015
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	55	2020
Selective Catalytic Chemistry at Rhodium (II) Nodes in Bimetallic Metal–Organic Frameworks DM Shakya, OA Ejegbavwo, T Rajeshkumar, SD Senanayake, AJ Brandt, ... Angewandte Chemie International Edition 58 (46), 16533-16537, 2019	54	2019
Data-driven acceleration of the coupled-cluster singles and doubles iterative solver J Townsend, KD Vogiatzis The journal of physical chemistry letters 10 (14), 4129-4135, 2019	52	2019

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