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List of works by Taye B. Demissie

A Combined Atomic Force Microscopy and Computational Approach for the Structural Elucidation of Breitfussin A and B: Highly Modified Halogenated Dipeptides fromThuiaria breitfussi

scientific article published on 26 October 2012

Ab initio and relativistic DFT study of spin–rotation and NMR shielding constants in XF6 molecules, X = S, Se, Te, Mo, and W

scientific article published on 01 May 2014

Absolute NMR shielding scales and nuclear spin-rotation constants in (175)LuX and (197)AuX (X = (19)F, (35)Cl, (79)Br and (127)I).

scientific article published on October 2015

Cob(II)alamin: Relativistic DFT Analysis of the EPR Parameters

scientific article published on 16 April 2014

Cryptophanes for Methane and Xenon Encapsulation: A Comparative Density Functional Theory Study of Binding Properties and NMR Chemical Shifts

scientific article published on 27 November 2017

DFT as a Powerful Predictive Tool in Photoredox Catalysis: Redox Potentials and Mechanistic Analysis

Darmstadtium, roentgenium, and copernicium form strong bonds with cyanide

Dual fluorescence of (E)-N-(4-(dimethylamino)benzylidene)-2H-1,2,4-triazol-3-amine (DMABA-Amtr): A ground state perspective

scientific article published in September 2017

Experimental and four-component relativistic DFT studies of tungsten carbonyl complexes

Four-Component Relativistic Density-Functional Theory Calculations of Nuclear Spin-Rotation Constants: Relativistic Effects in p-Block Hydrides

scientific article published on 15 July 2015

Four-component relativistic chemical shift calculations of halogenated organic compounds

Indirect NMR spin-spin coupling constants in diatomic alkali halides

scientific article published on December 2016

Mechanism and Site Selectivity in Visible-Light Photocatalyzed C-H Functionalization: Insights from DFT Calculations

scientific article published on 27 June 2016

Mercury Methylation by Cobalt Corrinoids: Relativistic Effects Dictate the Reaction Mechanism

scientific article published on 11 August 2016

Mercury Methylation by Cobalt Corrinoids: Relativistic Effects Dictate the Reaction Mechanism

scholarly article by Taye B. Demissie et al published 11 August 2016 in Angewandte Chemie

NMR absolute shielding scale and nuclear magnetic dipole moment of (207)Pb

scientific article

NMR shielding and spin–rotation constants in XCO (X = Ni, Pd, Pt) molecules

Relativistic effects on the NMR parameters of Si, Ge, Sn, and Pb alkynyl compounds: Scalar versus spin-orbit effects

scientific article

Spin-rotation and NMR shielding constants in HCl.

scientific article published in December 2013

Spin-rotation and NMR shielding constants in XF molecules (X = B, Al, Ga, In, and Tl).

scientific article published on 23 September 2014

Structure and NMR spectra of cyclophanes with unsaturated bridges (cyclophenes).

scientific article

Structure and NMR spectra of some [2.2]paracyclophanes. The dilemma of [2.2]paracyclophane symmetry

scientific article published on 6 September 2011

Structure, NMR and Electronic Spectra of [m.n]Paracyclophanes with Varying Bridges Lengths (m, n = 2-4).

scientific article published on 15 January 2016

Synergy between experimental and computational approaches to homogeneous photoredox catalysis

scientific article published on 01 July 2016

Synthesis, Characterization, and Biological Activities of Novel Vanadium(IV) and Cobalt(II) Complexes

scientific article published on 27 January 2022

The Absolute Shielding Constants of Heavy Nuclei: Resolving the Enigma of the (119)Sn Absolute Shielding

scientific article published on 22 January 2013

The behavior of a paramagnetic system in electric and magnetic fields as exemplified by revisiting Li@B10H14.

scientific article published on 28 April 2017

Theoretical analysis of NMR shieldings in XSe and XTe (X = Si, Ge, Sn and Pb): the spin-rotation constant saga

scientific article published on 7 January 2016

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