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List of works by Georg Schreckenbach

Actinium coordination chemistry: A density functional theory study with monodentate and bidentate ligands

scientific article published on 07 June 2022

Adsorption of Actinide (U-Pu) Complexes on the Silicene and Germanene Surface: A Theoretical Study

scientific article published on 17 February 2020

Computational Density Functional Study of Polypyrrolic Macrocycles: Analysis of Actinyl-Oxo to 3d Transition Metal Bonding

article

Computational Studies of Structural, Electronic, Spectroscopic, and Thermodynamic Properties of Methylmercury-Amino Acid Complexes and Their Se Analogues

Could new U(ii) complexes be accessible via tuning hybrid heterocalix[4]arene? A theoretical study of redox and structural properties

scientific article

Current developments in silicene and germanene ⬇️

DFT study of oxo-functionalized pentavalent dioxouranium complexes: structure, bonding, ligand exchange, dimerization, and U(V)/U(IV) reduction of OUOH and OUOSiH3 complexes

scientific article published on 17 December 2012

Density functional study of substituted (–SH, –S, –OH, –Cl) hydrated ions of Hg2+

Diels-Alder reaction of tetraarylcyclopentadienones with benzo[b]thiophene S,S-dioxides: an unprecedented de-oxygenation vs. sulfur dioxide extrusion

scientific article published on 12 November 2020

Differential Solvation

scientific article published on 11 October 2016

Differential uranyl(v) oxo-group bonding between the uranium and metal cations from groups 1, 2, 4, and 12; a high energy resolution X-ray absorption, computational, and synthetic study

scientific article published on 06 September 2019

Electrically Engineered Band Gap in Two-Dimensional Ge, Sn, and Pb: A First-Principles and Tight-Binding Approach ⬇️

Environmental Mercury Chemistry - In Silico

scientific article published on 28 January 2019

Interaction potential energy surface between superatoms

scientific article published on 09 November 2020

Interactions of the N3 dye with the iodide redox shuttle: quantum chemical mechanistic studies of the dye regeneration in the dye-sensitized solar cell

scientific article published on 20 July 2011

Interfacial Interaction of Titania Nanoparticles and Ligated Uranyl Species: A Relativistic DFT Investigation.

scientific article

Intramolecular hydrogen bond-controlled prolyl amide isomerization in glucosyl 3'(S)-hydroxy-5'-hydroxymethylproline hybrids: influence of a C-5'-hydroxymethyl substituent on the thermodynamics and kinetics of prolyl amide cis/trans isomerization

scientific article

Large Enhancement and Tunable Band Gap in Silicene by Small Organic Molecule Adsorption ⬇️

Materials properties of out-of-plane heterostructures of MoS2-WSe2 and WS2-MoSe2 ⬇️

article published in 2016

Molecular Recognition of Hydrophilic Molecules in Water by Combining the Hydrophobic Effect with Hydrogen Bonding

scientific article published on 04 October 2018

Oxo-functionalization and reduction of the uranyl ion through lanthanide-element bond homolysis: synthetic, structural, and bonding analysis of a series of singly reduced uranyl-rare earth 5f1-4f(n) complexes

scientific article published on 4 March 2013

Performance of relativistic effective core potentials in DFT calculations on actinide compounds

scientific article published in February 2010

Polythiophene: From Fundamental Perspectives to Applications

Proton affinities of pertechnetate (TcO4-) and perrhenate (ReO4-)

scientific article published on 26 May 2020

QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis

article

Quantum-Chemical Study of the Diffusion of Hg(0, I, II) into the Ice(Ih)

Relativistic DFT and experimental studies of mono- and bis-actinyl complexes of an expanded Schiff-base polypyrrole macrocycle

scientific article published on 4 July 2016

Relativistic Effects for NMR Shielding Constants in Transition Metal Oxides Using the Zeroth-Order Regular Approximation

Selective Chelation of the Exotic Meitner‐Auger Emitter Mercury‐197 m/g with Sulfur‐Rich Macrocyclic Ligands: Towards the Future of Theranostic Radiopharmaceuticals

scientific article published in 2023

Structural and Electronic Properties of Pristine and Doped Polythiophene: Periodic versus Molecular Calculations ⬇️

Subtle Interactions and Electron Transfer between U(III) , Np(III) , or Pu(III) and Uranyl Mediated by the Oxo Group

scientific article

Synthesis, characterization and structures of methylmercury complexes with selenoamino acids

Theoretical Study of the Formation of Mercury (Hg2+) Complexes in Solution Using an Explicit Solvation Shell in Implicit Solvent Calculations

Theoretical Study of the Reduction of Uranium(VI) Aquo Complexes on Titania Particles and by Alcohols

scholarly article by Samuel O. Odoh et al published 19 April 2012 in Chemistry—A European Journal

Theoretical actinide molecular science

scientific article published in January 2010

Theoretical exploration of uranyl complexes of a designed polypyrrolic macrocycle: structure/property effects of hinge size on Pacman-shaped complexes

scientific article published on 20 June 2012

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