List of works - Konstantinos D Vogiatzis

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

article

Author Correction: Representation of molecular structures with persistent homology for machine learning applications in chemistry

scientific article published on 14 July 2020

Bi- and trimetallic rare-earth-palladium complexes ligated by phosphinoamides

scientific article published on 01 July 2015

CO2 Capture on Functionalized Calixarenes: A Computational Study

scientific article published on 12 November 2019

Catalytic silylation of dinitrogen with a dicobalt complex

scientific article

Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities

scientific article published on 30 October 2018

Data-Driven Acceleration of the Coupled-Cluster Singles and Doubles Iterative Solver

scientific article published on 10 July 2019

Electronic Structure of the [Cu3(μ-O)3]2+ Cluster in Mordenite Zeolite and Its Effects on the Methane to Methanol Oxidation.

scientific article published on 8 September 2017

Ligand field effects on the ground and excited states of reactive FeO2+ species

scientific article published on 01 November 2018

Magnetic properties of paddlewheels and trinuclear clusters with exposed metal sites.

scientific article published on 7 November 2011

Mechanism of Oxidation of Ethane to Ethanol at Iron(IV)-Oxo Sites in Magnesium-Diluted Fe2(dobdc).

scientific article

Non-covalent Interactions of CO₂ with Functional Groups of Metal-Organic Frameworks from a CCSD(T) Scheme Applicable to Large Systems

scientific article published on 01 April 2015

Pushing Single-Oxygen-Atom-Bridged Bimetallic Systems to the Right: A Cryptand-Encapsulated Co-O-Co Unit

scientific article published on 11 November 2015

Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations.

scientific article published in November 2017

Representation of molecular structures with persistent homology for machine learning applications in chemistry

scientific article published on 26 June 2020

Retraction of "Pushing Single-Oxygen-Atom-Bridged Bimetallic Systems to the Right: A Cryptand-Encapsulated Co-O-Co Unit"

scientific article published on 25 March 2020

Selecting Quantum-Chemical Methods for Lanthanide-Containing Molecules: A Balance between Accuracy and Efficiency

scientific article published on 17 July 2020

Selective, Tunable O2 Binding in Cobalt(II)-Triazolate/Pyrazolate Metal-Organic Frameworks

scientific article published on 16 May 2016

Systematic Expansion of Active Spaces beyond the CASSCF Limit: A GASSCF/SplitGAS Benchmark Study

scientific article published on 5 June 2015

Thermodynamic and kinetic studies of H2 and N2 binding to bimetallic nickel-group 13 complexes and neutron structure of a Ni(η2-H2) adduct

scientific article published on 10 June 2019

Transferable MP2-Based Machine Learning for Accurate Coupled-Cluster Energies

scientific article published on 02 November 2020

Understanding the Nature of Weak Interactions between Functionalized Boranes and N2/O2, Promising Functional Groups for Gas Separations

scientific article published on 09 April 2019

Unprecedented Five-Coordinate Iron(IV) Imides Generate Divergent Spin States Based on the Imide R-Groups

scientific article published on 07 May 2019

List of works by Konstantinos D Vogiatzis