List of works - Kathrin H Hopmann

Absolute Configuration of a Cyclic Dipeptide Reflected in Vibrational Optical Activity: Ab Initio and Experimental Investigation

scientific article published on 06 March 2012

Broken-symmetry DFT spin densities of iron nitrosyls, including Roussin's red and black salts: striking differences between pure and hybrid functionals

scientific article published in July 2009

Caesium fluoride-mediated hydrocarboxylation of alkenes and allenes: scope and mechanistic insights

scientific article published on 11 September 2019

Calibration of DFT Functionals for the Prediction of Fe Mössbauer Spectral Parameters in Iron-Nitrosyl and Iron-Sulfur Complexes: Accurate Geometries Prove Essential

scientific article published on October 2011

Catalytic mechanism of limonene epoxide hydrolase, a theoretical study.

scientific article

Circular dichroism and optical rotation of lactamide and 2-aminopropanol in aqueous solution

scientific article published on 12 April 2013

Cobalt-catalysed alkene hydrogenation: a metallacycle can explain the hydroxyl activating effect and the diastereoselectivity† †Electronic supplementary information (ESI) available: Computational and experimental details, calculated reaction profile

scientific article published on 4 May 2018

Computer Simulations Reveal Substrate Specificity of Glycosidic Bond Cleavage in Native and Mutant Human Purine Nucleoside Phosphorylase

scientific article

Correction of Vibrational Broadening in Molecular Dynamics Clusters with the Normal Mode Optimization Method

article

Cyanolysis and azidolysis of epoxides by haloalcohol dehalogenase: theoretical study of the reaction mechanism and origins of regioselectivity

scientific article

Density functional theory calculations on Mössbauer parameters of nonheme iron nitrosyls

scientific article published on October 2009

Determination of absolute configuration and conformation of a cyclic dipeptide by NMR and chiral spectroscopic methods.

scientific article

Determining the Absolute Configuration of Two Marine Compounds Using Vibrational Chiroptical Spectroscopy

scientific article published on 03 January 2012

Efficient expression of recombinant human monoclonal antibodies in Drosophila S2 cells

scientific article

Exploration of New Biomass-Derived Solvents: Application to Carboxylation Reactions

scientific article published on 07 January 2020

FemEx-female excellence in theoretical and computational chemistry

Full reaction mechanism of nitrile hydratase: a cyclic intermediate and an unexpected disulfide switch.

scientific article published on 5 March 2014

Hemoglobin as a nitrite anhydrase: modeling methemoglobin-mediated N2O3 formation

scientific article published on 17 May 2011

Insights into the Reaction Mechanism of Soluble Epoxide Hydrolase from Theoretical Active Site Mutants

scientific article published on 01 October 2006

Iron-Catalyzed Carbenoid Transfer Reactions of Vinyl Sulfoxonium Ylides: An Experimental and Computational Study

scientific article published on 08 November 2018

Iron/Brønsted Acid Catalyzed Asymmetric Hydrogenation: Mechanism and Selectivity-Determining Interactions

scientific article published on 03 June 2015

N -Heteroaryl Carbamates from Carbon Dioxide via Chemoselective Superbase Catalysis: Substrate Scope and Mechanistic Investigation

Ni(I)-Alkyl Complexes Bearing Phenanthroline Ligands: Experimental Evidence for CO2 Insertion at Ni(I) Centers

scientific article published on 10 June 2020

Quantum Chemical Modeling of the Dehalogenation Reaction of Haloalcohol Dehalogenase

scientific article published on 01 July 2008

Rhodium-Catalyzed Synthesis of Sulfur Ylides via in Situ Generated Iodonium Ylides

scientific article published on 22 November 2017

Singlet-Triplet Gaps of Cobalt Nitrosyls: Insights from Tropocoronand Complexes

scientific article published on 23 July 2015

Spin coupling in Roussin's red and black salts

scientific article

Substrate specificity of the metalloproteinase pregnancy-associated plasma protein-A (PAPP-A) assessed by mutagenesis and analysis of synthetic peptides: substrate residues distant from the scissile bond are critical for proteolysis

scientific article published on October 2002

Synthesis of Indoles and Pyrroles Utilizing Iridium Carbenes Generated from Sulfoxonium Ylides

scientific article

Theoretical Study of the Full Reaction Mechanism of Human Soluble Epoxide Hydrolase

scientific article published on 01 September 2006

Theoretical investigation of the first-shell mechanism of nitrile hydratase.

scientific article

Understanding the Unusually Straight: A Search For MO Insights into Linear {FeNO}7Units

scientific article published on 01 July 2010

List of works by Kathrin H Hopmann

Absolute Configuration of a Cyclic Dipeptide Reflected in Vibrational Optical Activity: Ab Initio and Experimental Investigation

Broken-symmetry DFT spin densities of iron nitrosyls, including Roussin's red and black salts: striking differences between pure and hybrid functionals

Caesium fluoride-mediated hydrocarboxylation of alkenes and allenes: scope and mechanistic insights

Calibration of DFT Functionals for the Prediction of Fe Mössbauer Spectral Parameters in Iron-Nitrosyl and Iron-Sulfur Complexes: Accurate Geometries Prove Essential

Catalytic mechanism of limonene epoxide hydrolase, a theoretical study.

Circular dichroism and optical rotation of lactamide and 2-aminopropanol in aqueous solution

Cobalt-catalysed alkene hydrogenation: a metallacycle can explain the hydroxyl activating effect and the diastereoselectivity† †Electronic supplementary information (ESI) available: Computational and experimental details, calculated reaction profile

Computer Simulations Reveal Substrate Specificity of Glycosidic Bond Cleavage in Native and Mutant Human Purine Nucleoside Phosphorylase

Correction of Vibrational Broadening in Molecular Dynamics Clusters with the Normal Mode Optimization Method

Cyanolysis and azidolysis of epoxides by haloalcohol dehalogenase: theoretical study of the reaction mechanism and origins of regioselectivity

Density functional theory calculations on Mössbauer parameters of nonheme iron nitrosyls

Determination of absolute configuration and conformation of a cyclic dipeptide by NMR and chiral spectroscopic methods.

Determining the Absolute Configuration of Two Marine Compounds Using Vibrational Chiroptical Spectroscopy

Efficient expression of recombinant human monoclonal antibodies in Drosophila S2 cells

Exploration of New Biomass-Derived Solvents: Application to Carboxylation Reactions

FemEx-female excellence in theoretical and computational chemistry

Full reaction mechanism of nitrile hydratase: a cyclic intermediate and an unexpected disulfide switch.

Hemoglobin as a nitrite anhydrase: modeling methemoglobin-mediated N2O3 formation

Insights into the Reaction Mechanism of Soluble Epoxide Hydrolase from Theoretical Active Site Mutants

Iron-Catalyzed Carbenoid Transfer Reactions of Vinyl Sulfoxonium Ylides: An Experimental and Computational Study

Iron/Brønsted Acid Catalyzed Asymmetric Hydrogenation: Mechanism and Selectivity-Determining Interactions

N -Heteroaryl Carbamates from Carbon Dioxide via Chemoselective Superbase Catalysis: Substrate Scope and Mechanistic Investigation

Ni(I)-Alkyl Complexes Bearing Phenanthroline Ligands: Experimental Evidence for CO2 Insertion at Ni(I) Centers

Quantum Chemical Modeling of the Dehalogenation Reaction of Haloalcohol Dehalogenase

Rhodium-Catalyzed Synthesis of Sulfur Ylides via in Situ Generated Iodonium Ylides

Singlet-Triplet Gaps of Cobalt Nitrosyls: Insights from Tropocoronand Complexes

Spin coupling in Roussin's red and black salts

Substrate specificity of the metalloproteinase pregnancy-associated plasma protein-A (PAPP-A) assessed by mutagenesis and analysis of synthetic peptides: substrate residues distant from the scissile bond are critical for proteolysis

Synthesis of Indoles and Pyrroles Utilizing Iridium Carbenes Generated from Sulfoxonium Ylides

Theoretical Study of the Full Reaction Mechanism of Human Soluble Epoxide Hydrolase

Theoretical investigation of the first-shell mechanism of nitrile hydratase.

Understanding the Unusually Straight: A Search For MO Insights into Linear {FeNO}7Units