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Search for publications relevant for "DFT computations"
DFT computations
Publication
Class
Person
Publication
Programmes
publication
Can Satraplatin be hydrated before the reduction process occurs? The DFT computational study
2013 |
Faculty of Mathematics and Physics
publication
Interactions of Ascorbic Acid with Satraplatin and its trans Analog JM576: DFT Computational Study
2018 |
Faculty of Mathematics and Physics
publication
Exploration of various electronic properties along the reaction coordinate for hydration of Pt(II) and Ru(II) complexes; the CCSD, MPx, and DFT computational study
2013 |
Faculty of Mathematics and Physics
publication
Interactions of the "piano-stool" [ruthenium(II)((6)-arene)(quinolone)Cl](+) complexes with water; DFT computational study
2016 |
Faculty of Mathematics and Physics
publication
Synthesis and structural characterisation of 1'-(diphenylphosphino) ferrocene-1-phosphonic acid, its ammonium salts and Pd(II) complexes
2019 |
Faculty of Science
publication
Facile activation of alkynes with a boraguanidinato-stabilized germylene: a combined experimental and theoretical study
2017 |
Faculty of Science, Central Library of Charles University
publication
Synthesis of Pt(II) phosphinocarboxylate complexes with auxiliary arylcarbene ligands and factors that control their stereochemistry
2023 |
Faculty of Science
publication
Stability Computations for Isomers of La@Cn (n = 72, 74, 76)
2012 |
Faculty of Science
publication
Calculated relative populations of Sm@C82 isomers
2018 |
Faculty of Science
publication
Synthesis, Crystal Structures, and Electrochemical Behavior of Fe-Ru Heterobimetallic Complexes with Bridged Metallocene Units
2014 |
Faculty of Science
publication
Evaluation of the relative stabilities of two non-IPR isomers of Sm@C76
2016 |
Faculty of Science
publication
Stability Calculations for Eu@C74 Isomers
2013 |
Faculty of Science
publication
A Note on Stability of a Dopant for Perovskite Solar Cells: Dimerization of 2,2'-bis(trifluoromethyl)-[1,1'-biphenyl]-4,4'-diamine Iodine
2023 |
Faculty of Science
publication
Computed structures and relative stabilities of Be@C-74
2007 |
Faculty of Science
publication
Computations on Three Isomers of La@C-74
2008 |
Faculty of Science
publication
Stereochemistry of Vanadium Peroxido Complexes: The Case of the Quinoline-2-carboxylato Ligand
2020 |
Faculty of Science
publication
Eu@C72: Computed Comparable Populations of Two Non-IPR Isomers
2017 |
Faculty of Science
publication
Stereoselective cyclopropanation of boron dipyrromethene (BODIPY) derivatives by an organocascade reaction
2022 |
Faculty of Science, Faculty of Mathematics and Physics, Central Library of Charles University
publication
Ho2O@C84: Crystallographic Evidence Showing Linear Metallic Oxide Cluster Encapsulated in IPR Fullerene Cage of D2d(51591)-C84
2019 |
Faculty of Science
publication
Influence of Intramolecular Charge Transfer and Nuclear Quantum Effects on Intramolecular Hydrogen Bonds in Azopyrimidines
2017 |
Faculty of Science, Central Library of Charles University
publication
Twisted intramolecular charge transfer and its contribution to the NLO activity of Diglycine Picrate: A vibrational spectroscopic study
2015 |
Faculty of Science
publication
Ho2C2 Cluster with Flexible Configurations inside a Large C2(61)-C92 Cage
2022 |
Faculty of Science
publication
A Computational Characterization of 2,2'-bis(trifluoromethyl)-[1,1'-biphenyl]-4,4'-diamine Iodine Dopant for Improving Power-Conversion Efficiency of Perovskite Solar Cells
2022 |
Faculty of Science
publication
Synthesis and non-conventional structure of square-planar Pd(II) and Pt(II) complexes with an N,C,N-chelated stibinidene ligand
2018 |
Faculty of Science, Central Library of Charles University
publication
Ho2O@C74: Ho2O Cluster Expands within a Small Non-IPR Fullerene Cage of C2(13333)-C74
2019 |
Faculty of Science
publication
Spectroscopic Signature and Structure of the Active Sites in Ziegler-Natta Polymerization Catalysts Revealed by Electron Paramagnetic Resonance
2021 |
Central Library of Charles University
publication
Enhancing photovoltaic performance of inverted perovskite solar cells via imidazole and benzoimidazole doping of PC61BM electron transport layer
2020 |
Faculty of Science
publication
Chemical Conversion of Hardly Ionizable Rhenium Aryl Chlorocomplexes with p-Substituted Anilines
2021 |
Faculty of Science
publication
Synthesis, molecular structure, electrochemistry and DFT study of a ferrocenyl-substituted 4-quinazolinone and related heterocycles
2013 |
Faculty of Science
publication
Ho2O@D3(85)-C92: Highly Stretched Cluster Dictated by a Giant Cage and Unexplored Isomerization
2020 |
Faculty of Science