about
Insights into enzymatic halogenation from computational studiesQM/MM Free-Energy Perturbation Compared to Thermodynamic Integration and Umbrella Sampling: Application to an Enzymatic ReactionExpanding the palette of phenanthridinium cations.Insight into enzymatic C-F bond formation from QM and QM/MM calculations.QM/MM studies of enzymes.QM/MM methods for biomolecular systems.Terahertz underdamped vibrational motion governs protein-ligand binding in solution.Experimental Electron Density and Neutron Diffraction Studies on the Polymorphs of Sulfathiazole.Electron density, disorder and polymorphism: high-resolution diffraction studies of the highly polymorphic neuralgic drug carbamazepine.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.Weak intra- and intermolecular interactions in a binaphthol imine: an experimental charge-density study on (+/-)-8'-benzhydrylideneamino-1,1'-binaphthyl-2-ol.Ab initio study of the (5R)- and (5S)-TT pyrimidine h5(6-4) pyrimidone photoproducts. Implications on the design of new biologically relevant analogues.The fluorine-iminium ion gauche effect: proof of principle and application to asymmetric organocatalysis.Selective superoxide generation within mitochondria by the targeted redox cycler MitoParaquat.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 simulationsQM/MM Methods for Biological SystemsEnzymatic Hydroxylation inp-Hydroxybenzoate Hydroxylase: A Case Study for QM/MM Molecular DynamicsHydrogen-activation mechanism of [Fe] hydrogenase revealed by multi-scale modelingMolecular Design Exploiting a FluorinegaucheEffect as a Stereoelectronic TriggerEnzymatic Chlorination/Halogenation – Computational StudiesEnzymatic Fluorination – Computational StudiesThe fluorine-NHC gauche effect: a structural and computational studyTotal Syntheses of Multiple Cladiellin Natural Products by Use of a Completely General StrategyDiscovery of a multi-bond forming, four-step tandem process: construction of drug-like polycyclic scaffoldsOn the Unusual Weak Intramolecular C...C Interactions in Ru3(CO)12: A Case of Bond Path Artifacts Introduced by the Multipole Model?Origin of Impurities Formed in a Polyurethane Production Chain. Part 2: A Route to the Formation of Colored ImpuritiesQTAIM View of Metal–Metal Bonding in Di- and Trinuclear Disulfido Carbonyl ClustersStereoselective synthesis of functionalised carbocyclic amides: construction of the syn-(4aS,10bS)-phenanthridone skeletonSwitching the Stereochemical Outcome of 6-Endo-Trig Cyclizations; Synthesis of 2,6-Cis-6-Substituted 4-Oxopipecolic AcidsTheoretical and X-ray Crystallographic Evidence of a Fluorine-Imine Gauche Effect: An Addendum to Dunathan’s Stereoelectronic HypothesisThe Influence of Solvation and Finite Temperatures on the Wittig Reaction: A Theoretical StudyOxidative Addition of Aryl Halides to Palladium(0) Complexes: A Density-Functional Study Including SolvationAb initio molecular dynamics with a continuum solvation modelOn the electronic character of oxygen-transfer reactionsToward an Alkene Hydroamination Catalyst: Static and Dynamic ab Initio DFT StudiesMolecular Reaction Modeling from Ab-Initio Molecular DynamicsSynthesis of Functionalized Indolines and Dihydrobenzofurans by Iron and Copper Catalyzed Aryl C-N and C-O Bond FormationPolyamorphism Mirrors Polymorphism in the Liquid-Liquid Transition of a Molecular Liquid
P50
Q26828508-C2673BB7-817E-44C9-AE04-FAC8EFDCB4E7Q29396026-80D4346E-DB60-4DD1-BCB0-1307BE9218C1Q34182241-DE95618E-0D2A-4D26-B4DF-D0AE42DC6006Q34454812-F4A00325-D5CB-4D01-B985-E855E7B82822Q34575785-51A2C224-2590-4C42-A044-60467989C4C7Q37378676-A5B84EB3-8CEB-416E-99E8-D9C47A8E5876Q38306627-D18EF49F-AEA8-426A-86F5-539075160219Q38429893-A8F1AEA7-780A-4E45-AE6F-1F70D2A69C29Q40036747-8409C78D-887C-4781-AA8C-C7D9B11B465BQ42772444-0B07F790-FDFB-43EE-9251-1263E9DBFFE5Q43239201-0948D4ED-4901-4761-A6BD-2B1C560FB949Q44255998-D3B79032-FBEF-489D-B212-6A0233E20B77Q46074078-A1D194B6-9D09-4AC1-8341-F5C5039D1D21Q46656679-9D99E86A-7158-4C12-A763-23BF3B5465BDQ51016724-ABC65AC4-CE5E-481F-8A4D-FE18E22D9A4AQ57397843-4318E984-8890-4B05-93CA-0E12916403F5Q57397914-12A723AB-B575-40F6-BC2A-042190BE74F7Q57397965-807ADEE1-99DF-4C21-A551-E31CF826A5A0Q57905308-7B49A28E-9D26-429A-B01F-372D800EC64DQ57971580-B1FF85DC-9E2C-48C0-9619-C24D9ADA4DE8Q57971583-AE69E617-0696-4E79-B578-B066F9CE9F11Q57971586-CD109A66-C8D1-44C6-B5EF-D600B50634B2Q57971589-F9FF9B47-AB46-472B-91A1-7B8AD465D60BQ57971591-C77259EC-AAB0-46DA-87B8-5126F1E15DDBQ57971593-4760E5E6-CAE0-406C-B77B-A8771FCA27F9Q57971596-CD1ED15D-7C8D-4FEE-96D4-018D0BC28025Q57971598-C13286B7-EA4D-4315-B105-C43FBDDFF20AQ57971600-261733E2-8856-4524-B4D2-25F9818A89C1Q57971603-641F071A-50C3-40ED-B095-4736B4923AB0Q57971605-0CB712EE-872B-4AD0-82DE-76FA662420ADQ57971608-86AF57CF-1BC9-4C5E-818F-8AB2A21BA8BFQ57971616-60807FCF-1CE2-417C-945C-52A18C97CE28Q57971620-E4D340A4-8368-4741-A93A-EF49B6703703Q57971622-48B15081-013E-4787-85A7-4E420AD6343FQ57971624-54D0DC32-C498-46D9-AA9E-C92568EB5A2FQ57971627-9C276158-7090-4796-B307-FCB26E13B6BFQ57971630-4EA62142-715D-4F38-A4A7-9C4430F7A92FQ90298572-76DE9C9D-CFBC-4DE6-8850-598083DE7BBAQ91581690-E87EAE0C-D0AE-4327-B1B6-4E5A3304E23E
P50
description
hulumtues
@sq
researcher
@en
wetenschapper
@nl
հետազոտող
@hy
name
Hans Martin Senn
@ast
Hans Martin Senn
@en
Hans Martin Senn
@es
Hans Martin Senn
@nl
Hans Martin Senn
@sl
type
label
Hans Martin Senn
@ast
Hans Martin Senn
@en
Hans Martin Senn
@es
Hans Martin Senn
@nl
Hans Martin Senn
@sl
prefLabel
Hans Martin Senn
@ast
Hans Martin Senn
@en
Hans Martin Senn
@es
Hans Martin Senn
@nl
Hans Martin Senn
@sl
P1053
A-1381-2010
P106
P1153
7102985938
P21
P31
P3829
P496
0000-0001-8232-5957