Konstantinos D. Vogiatzis
机构: Associate Professor, University of Tennessee, Knoxville
主页: utk.edu
每年引用次数
引用次数
引用: 4,015
H-指数: 31
I10-指数 : 47
出版物: 109
NWChem: Past, present, and future
E. Aprà , E. J. Bylaska , W. A. de Jong , N. Govind
Journal of Chemical Physics 152 ( 18) 184102
64
2020
Computational catalysis for metal-organic frameworks: An overview
Konstantinos D. Vogiatzis , Thayalan Rajeshkumar , Gavin A. McCarver
Coordination Chemistry Reviews 436 213777
27
2021
A Carbodiimide-Mediated P-C Bond-Forming Reaction: Mild Amidoalkylation of P-Nucleophiles by Boc-Aminals.
Paraskevi Kokkala , Thayalan Rajeshkumar , Anastasia Mpakali , Efstratios Stratikos
Organic Letters 23 ( 5) 1726 -1730
2021
Selecting Quantum-Chemical Methods for Lanthanide-Containing Molecules: A Balance between Accuracy and Efficiency
Gavin A. McCarver , Robert J. Hinde , Konstantinos D. Vogiatzis
Inorganic Chemistry 59 ( 15) 10492 -10500
1
2020
Accelerated Computational Analysis of Metal–Organic Frameworks for Oxidation Catalysis
Konstantinos D. Vogiatzis , Emmanuel Haldoupis , Dianne J. Xiao , Jeffrey R. Long
Journal of Physical Chemistry C 120 ( 33) 18707 -18712
46
2016
Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities
Konstantinos D. Vogiatzis , Mikhail V. Polynski , Justin K. Kirkland , Jacob Townsend
Chemical Reviews 119 ( 4) 2453 -2523
250
2019
Superstretchable, Self‐Healing Polymeric Elastomers with Tunable Properties
Jimmy W. Mays , Alexei P. Sokolov , Tomonori Saito , Peng-Fei Cao
Advanced Functional Materials 28 ( 22) 1800741
149
2018
Interference-corrected explicitly-correlated second-order perturbation theory
Konstantinos D. Vogiatzis , Ericka C. Barnes , Wim Klopper
Chemical Physics Letters 503 ( 1) 157 -161
19
2011
Representation of molecular structures with persistent homology for machine learning applications in chemistry
Jacob Townsend , Cassie Putman Micucci , John H. Hymel , Vasileios Maroulas
Nature Communications 11 ( 1) 3230
11
2020
Elimination of CO2/N2 Langmuir Sorption and Promotion of “N2-Phobicity” within High-Tg Glassy Membranes
Christopher R. Maroon , Jacob Townsend , Kevin R. Gmernicki , Daniel J. Harrigan
Macromolecules 52 ( 4) 1589 -1600
15
2019
Transferable MP2-Based Machine Learning for Accurate Coupled-Cluster Energies.
Jacob Townsend , Konstantinos D. Vogiatzis
Journal of Chemical Theory and Computation 16 ( 12) 7453 -7461
1
2020
Systematic Expansion of Active Spaces beyond the CASSCF Limit: A GASSCF/SplitGAS Benchmark Study.
Konstantinos D. Vogiatzis , Giovanni Li Manni , Samuel J. Stoneburner , Dongxia Ma
Journal of Chemical Theory and Computation 11 ( 7) 3010 -3021
33
2015
Correction to “Catechol-Ligated Transition Metals: A Quantum Chemical Study on a Promising System for Gas Separation”
Samuel J. Stoneburner , Vanessa Livermore , Meghan E. McGreal , Decai Yu
Journal of Physical Chemistry C 121 ( 37) 20553 -20553
2017
Gas separation mechanism of CO2 selective amidoxime-poly(1-trimethylsilyl-1-propyne) membranes
Hongbo Feng , Tao Hong , Shannon M. Mahurin , Konstantinos D. Vogiatzis
Polymer Chemistry 8 ( 21) 3341 -3350
11
2017
Unprecedented Five‐Coordinate Iron(IV) Imides Generate Divergent Spin States Based on the Imide R‐Groups
Markus R. Anneser , Gaya R. Elpitiya , Jacob Townsend , Elizabeth J. Johnson
Angewandte Chemie 58 ( 24) 8115 -8118
11
2019
Non-covalent Interactions of CO2 with Functional Groups of Metal–Organic Frameworks from a CCSD(T) Scheme Applicable to Large Systems
Konstantinos D. Vogiatzis , Wim Klopper , Joachim Friedrich
Journal of Chemical Theory and Computation 11 ( 4) 1574 -1584
19
2015
Pushing Configuration-Interaction to the Limit: Towards Massively Parallel MCSCF Calculations
Konstantinos D. Vogiatzis , Dongxia Ma , Jeppe Olsen , Laura Gagliardi
arXiv: Chemical Physics
27
2017
Thermodynamic and kinetic studies of H2 and N2 binding to bimetallic nickel-group 13 complexes and neutron structure of a Ni(η2-H2) adduct
Ryan C. Cammarota , Jing Xie , Samantha A. Burgess , Matthew V. Vollmer
Chemical Science 10 ( 29) 7029 -7042
9
2019
Ab initio Study of the Interactions between CO2 and N‐Containing Organic Heterocycles
Konstantinos D. Vogiatzis , Andreas Mavrandonakis , Wim Klopper , George E. Froudakis
ChemPhysChem 10 ( 2) 374 -383
139
2009
Magnetic Properties of Paddlewheels and Trinuclear Clusters with Exposed Metal Sites
Konstantinos D. Vogiatzis , Wim Klopper , Andreas Mavrandonakis , Karin Fink
ChemPhysChem 12 ( 17) 3307 -3319
24
2011
Laura Gagliardi Wim Klopper Emmanuel Haldoupis J. Ilja Siepmann Connie C. Lu (盧之瑜) Brian K. Long Alexei P. Sokolov Tomonori Saito Gavin McCarver Jeffrey R LONG Randall Snurr Dianne J. Xiao Andreas Mavrandonakis Vasileios Maroulas Rajeshkumar thayalan Evgeny Pidko Prof. Natalia Shustova Karin Fink Jeppe Olsen