List of works - Hans Martin Senn

Ab initio molecular dynamics with a continuum solvation model

article

Ab initio study of the (5R)- and (5S)-TT pyrimidine h5(6-4) pyrimidone photoproducts. Implications on the design of new biologically relevant analogues

scientific article

Controlling interpenetration through linker conformation in the modulated synthesis of Sc metal–organic frameworks

Discovery of a multi-bond forming, four-step tandem process: construction of drug-like polycyclic scaffolds

article by Mark W. Grafton et al published 2012 in Chemical Communications

Electron density, disorder and polymorphism: high-resolution diffraction studies of the highly polymorphic neuralgic drug carbamazepine

scientific article published on 23 January 2016

Enzymatic Chlorination/Halogenation – Computational Studies

Enzymatic Fluorination – Computational Studies

Enzymatic Hydroxylation inp-Hydroxybenzoate Hydroxylase: A Case Study for QM/MM Molecular Dynamics

article

Expanding the palette of phenanthridinium cations

scientific article

Experimental Electron Density and Neutron Diffraction Studies on the Polymorphs of Sulfathiazole

scientific article published on 17 January 2014

Exploiting QM/MM Capabilities in Geometry Optimization: A Microiterative Approach Using Electrostatic Embedding

scientific article published in May 2007

Finite-temperature effects in enzymatic reactions — Insights from QM/MM free-energy simulations

Hydrogen-activation mechanism of [Fe] hydrogenase revealed by multi-scale modeling ⬇️

article

Insight into enzymatic C-F bond formation from QM and QM/MM calculations

scientific article

Insights into enzymatic halogenation from computational studies

scientific article

Metal-metal and metal-ligand bonding at a QTAIM catastrophe: a combined experimental and theoretical charge density study on the alkylidyne cluster Fe3(μ-H)(μ-COMe)(CO)10.

scientific article published on 7 December 2010

Molecular Design Exploiting a FluorinegaucheEffect as a Stereoelectronic Trigger

article by Yannick P. Rey et al published 8 January 2014 in European Journal of Organic Chemistry

Molecular Reaction Modeling from Ab-Initio Molecular Dynamics

article

On the Unusual Weak Intramolecular C...C Interactions in Ru3(CO)12: A Case of Bond Path Artifacts Introduced by the Multipole Model?

article

On the electronic character of oxygen-transfer reactions

Origin of Impurities Formed in a Polyurethane Production Chain. Part 2: A Route to the Formation of Colored Impurities

article

Oxidative Addition of Aryl Halides to Palladium(0) Complexes: A Density-Functional Study Including Solvation

article

Polyamorphism Mirrors Polymorphism in the Liquid-Liquid Transition of a Molecular Liquid

scientific article published on 04 April 2020

QM/MM Free-Energy Perturbation Compared to Thermodynamic Integration and Umbrella Sampling: Application to an Enzymatic Reaction

scientific article (publication date: March 2006)

QM/MM Methods for Biological Systems

article

QM/MM methods for biomolecular systems

scientific article published on January 2009

QM/MM studies of enzymes

scientific article

QTAIM View of Metal–Metal Bonding in Di- and Trinuclear Disulfido Carbonyl Clusters

Selective superoxide generation within mitochondria by the targeted redox cycler MitoParaquat

scientific article published on 7 October 2015

Stereoselective synthesis of functionalised carbocyclic amides: construction of the syn-(4aS,10bS)-phenanthridone skeleton

Switching the Stereochemical Outcome of 6-Endo-Trig Cyclizations; Synthesis of 2,6-Cis-6-Substituted 4-Oxopipecolic Acids

Synthesis of Functionalized Indolines and Dihydrobenzofurans by Iron and Copper Catalyzed Aryl C-N and C-O Bond Formation

scientific article published on 19 December 2018

Terahertz underdamped vibrational motion governs protein-ligand binding in solution

scientific article published on 03 June 2014

The Influence of Solvation and Finite Temperatures on the Wittig Reaction: A Theoretical Study

The fluorine-NHC gauche effect: a structural and computational study

The fluorine-iminium ion gauche effect: proof of principle and application to asymmetric organocatalysis.

scientific article published in January 2009

Theoretical and X-ray Crystallographic Evidence of a Fluorine-Imine Gauche Effect: An Addendum to Dunathan’s Stereoelectronic Hypothesis

article

Total Syntheses of Multiple Cladiellin Natural Products by Use of a Completely General Strategy

Toward an Alkene Hydroamination Catalyst: Static and Dynamic ab Initio DFT Studies

scientific article published in 2000

Weak intra- and intermolecular interactions in a binaphthol imine: an experimental charge-density study on (+/-)-8'-benzhydrylideneamino-1,1'-binaphthyl-2-ol

scientific article published on 27 October 2009

List of works by Hans Martin Senn

Ab initio molecular dynamics with a continuum solvation model

Ab initio study of the (5R)- and (5S)-TT pyrimidine h5(6-4) pyrimidone photoproducts. Implications on the design of new biologically relevant analogues

Controlling interpenetration through linker conformation in the modulated synthesis of Sc metal–organic frameworks

Discovery of a multi-bond forming, four-step tandem process: construction of drug-like polycyclic scaffolds

Electron density, disorder and polymorphism: high-resolution diffraction studies of the highly polymorphic neuralgic drug carbamazepine

Enzymatic Chlorination/Halogenation – Computational Studies

Enzymatic Fluorination – Computational Studies

Enzymatic Hydroxylation inp-Hydroxybenzoate Hydroxylase: A Case Study for QM/MM Molecular Dynamics

Expanding the palette of phenanthridinium cations

Experimental Electron Density and Neutron Diffraction Studies on the Polymorphs of Sulfathiazole

Exploiting QM/MM Capabilities in Geometry Optimization: A Microiterative Approach Using Electrostatic Embedding

Finite-temperature effects in enzymatic reactions — Insights from QM/MM free-energy simulations

Hydrogen-activation mechanism of [Fe] hydrogenase revealed by multi-scale modeling ⬇️

Insight into enzymatic C-F bond formation from QM and QM/MM calculations

Insights into enzymatic halogenation from computational studies

Metal-metal and metal-ligand bonding at a QTAIM catastrophe: a combined experimental and theoretical charge density study on the alkylidyne cluster Fe3(μ-H)(μ-COMe)(CO)10.

Molecular Design Exploiting a FluorinegaucheEffect as a Stereoelectronic Trigger

Molecular Reaction Modeling from Ab-Initio Molecular Dynamics

On the Unusual Weak Intramolecular C...C Interactions in Ru3(CO)12: A Case of Bond Path Artifacts Introduced by the Multipole Model?

On the electronic character of oxygen-transfer reactions

Origin of Impurities Formed in a Polyurethane Production Chain. Part 2: A Route to the Formation of Colored Impurities

Oxidative Addition of Aryl Halides to Palladium(0) Complexes: A Density-Functional Study Including Solvation

Polyamorphism Mirrors Polymorphism in the Liquid-Liquid Transition of a Molecular Liquid

QM/MM Free-Energy Perturbation Compared to Thermodynamic Integration and Umbrella Sampling: Application to an Enzymatic Reaction

QM/MM Methods for Biological Systems

QM/MM methods for biomolecular systems

QM/MM studies of enzymes

QTAIM View of Metal–Metal Bonding in Di- and Trinuclear Disulfido Carbonyl Clusters

Selective superoxide generation within mitochondria by the targeted redox cycler MitoParaquat

Stereoselective synthesis of functionalised carbocyclic amides: construction of the syn-(4aS,10bS)-phenanthridone skeleton

Switching the Stereochemical Outcome of 6-Endo-Trig Cyclizations; Synthesis of 2,6-Cis-6-Substituted 4-Oxopipecolic Acids

Synthesis of Functionalized Indolines and Dihydrobenzofurans by Iron and Copper Catalyzed Aryl C-N and C-O Bond Formation

Terahertz underdamped vibrational motion governs protein-ligand binding in solution

The Influence of Solvation and Finite Temperatures on the Wittig Reaction: A Theoretical Study

The fluorine-NHC gauche effect: a structural and computational study

The fluorine-iminium ion gauche effect: proof of principle and application to asymmetric organocatalysis.

Theoretical and X-ray Crystallographic Evidence of a Fluorine-Imine Gauche Effect: An Addendum to Dunathan’s Stereoelectronic Hypothesis

Total Syntheses of Multiple Cladiellin Natural Products by Use of a Completely General Strategy

Toward an Alkene Hydroamination Catalyst: Static and Dynamic ab Initio DFT Studies

Weak intra- and intermolecular interactions in a binaphthol imine: an experimental charge-density study on (+/-)-8'-benzhydrylideneamino-1,1'-binaphthyl-2-ol