Projects
Hessian scientists of various disciplines are using High Performance Computers for their research.
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Displaying 31 - 40 of 40
Metal-Free Dimerization of Terminal Alkynes Catalyzed by a Pyridonate Borane Complex
We have recently reported the synthesis of a pyridonate borane complex that reversibly activates dihydrogen under mild ...
Natural SciencesMolecular Chemistry
NIR Excitation and Tunneling of Dihydroxycarbene
While quantum-mechanical tunneling (QMT) was recognized early in the emerging field of quantum theory as an accelerating ...
Natural SciencesMolecular Chemistry-
Selective Organic Reactions Enabled by Isotope-Controlled Tunneling Reactivity
A large kinetic isotope effect (KIE) is one of the criteria that indicates quantum mechanical tunneling in a chemical ...
Natural SciencesMolecular Chemistry -
Stabilization by Dispersion Donors in the Z Isomer of Non-Symmetric Azobenzene
The determination of the strength of London dispersion interactions between polarizable groups is connected with some ...
Natural SciencesMolecular Chemistry 
Synthesis and Conformational Analysis of Parent Perhydroazulenes
Perhydroazulenes are common structural motifs in a variety of terpene natural products. Despite of their structural ...
Natural SciencesMolecular Chemistry-
The Role of Dispersion in Catalysis
London dispersion (LD) interactions constitute the attractive part of the van-der-Waals potential and they have been ...
Natural SciencesMolecular Chemistry 
Toward a Better Understanding of Dispersion Interactions in Organic Reactions
London Dispersion (LD)[1-3] interactions are noncovalent interactions that hold together nonpolar or weakly polar ...
Natural SciencesMolecular Chemistry-
Tunnex: An Easy to Use Program to Compute Tunneling Rates
The behavior of small quantized particles to overcome potential energy barriers despite a lack of sufficient energy must ...
Natural SciencesMolecular ChemistryPhysical and Theoretical Chemistry 
H-Tunneling in Carbenes
Schreiner’s group was able to synthesize various hydroxy carbenes by thermal extrusion of CO2 from α-keto carboxylic ...
Natural SciencesMolecular Chemistry-
Control of London Dispersion Forces in molecular chemistry
Introduction: Since attractive forces in molecular chemistry are often neglected in molecular chemistry we want to ...
Natural SciencesMolecular Chemistry
