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Displaying 1 - 30 of 33
First-Principles Calculations of Spectroscopic Signatures III
Linking experimental and theoretical observations on a physical system is one of the key objectives of modern science ...
NaturwissenschaftenPhysik der kondensierten Materie
Principles of On-Surface Synthesis
In the past centuries chemists have established a solid knowledge for the synthesis of molecules in solution. With the ...
NaturwissenschaftenPhysik der kondensierten Materie
First-Principles Calculations of Spectroscopic Signatures II
Linking experimental and theoretical observations on a physical system is one of the key objectives of modern science ...
NaturwissenschaftenPhysik der kondensierten Materie
Optical Response of (Hetero)Adamantine Clusters
White light generation (WLG) is one of the most puzzling and exciting topics in nonlinear optics. Strictly speaking, WLG ...
NaturwissenschaftenPhysik der kondensierten Materie
First-Principles Calculations of Spectroscopic Signatures I
Ideal one-dimensional (1D) electronic systems are fascinating, as they show quantisation of conductance, charge-density ...
NaturwissenschaftenPhysik der kondensierten Materie
Ab Initio Calculations on the Intrinsic Spin Hall Effect
The field of spintronics recently gained much interest because it promises faster, smaller and less energy consuming ...
NaturwissenschaftenPhysik der kondensierten Materie
Activation of Small Molecules With Metal-Free Systems
Ammonia borane (NH3BH3) is an easy to handle solid capable of releasing up to 3 equivalents of dihydrogen and therefore ...
NaturwissenschaftenMolekülchemie
Computational Modelling of Multiple Photoswitches
The computational modeling of molecular transformations in organic chemistry, e.g. photo-inducible isomerizations of ...
NaturwissenschaftenMolekülchemie
Prebiotic Formation of Sugars and Amino Acids Using Aminomethylene
After the matrix isolation of aminomethylene (H-C̈-NH2)[1] we study further the formation of amino acids and sugars in ...
NaturwissenschaftenMolekülchemie
Asymmetric, Lewis-Acid Catalysed, Diels-Alder Reactions of Phthalazine
Novel methods to access complex molecular structures open new avenues for applications in medicalas well as material ...
NaturwissenschaftenMolekülchemie-
Bidentate Lewis-Acid Catalysed Diels-Alder Reactions
Novel methods to access complex molecular structures open new avenues for applications in medical as well as material ...
NaturwissenschaftenMolekülchemie -
Computational Modeling of Photoswitches and Diels-Alder Reactions
The computational modeling of molecular transformations in organic chemistry, e.g. photo-inducible isomerizations of ...
NaturwissenschaftenMolekülchemie -
Design and Synthesis of Arylphosphinidenes and Phosphirenes
It is well-known that the irradiation of aromatic azides, including phenyl azide, in solution and at cryogenic ...
NaturwissenschaftenMolekülchemiePhysikalische und Theoretische Chemie -
Functionalization of Hydrocarbons Trough Novel HAT-Agents
Alkanes are attractive feedstock chemicals due to their natural occurrence and they offer access to a wide variety of ...
NaturwissenschaftenMolekülchemie -
Gas-Phase Sugar Formation Using Hydroxymethylene as the Reactive Formaldehyde Isomer
Carbohydrates “(CH2O)n” or sugars are the formal adducts of carbon (atoms) to water with a repeating unit that ...
NaturwissenschaftenMolekülchemie 
Ground- and Excited-State Properties of Substrate-Supported Nanowires Calculated From First Principles
Ideal one-dimensional electronic systems are characterized by unusual and fascinating physical phenomena, including ...
NaturwissenschaftenPhysik der kondensierten Materie-
In Silico Design and Synthesis of Novel, Metal-Free Systems for Bond Activation and Catalysis
Our research focuses on the activation of stable bonds/small molecules. This is traditionally accomplished by transition ...
NaturwissenschaftenMolekülchemie 
Intermolecular London Dispersion Interactions of Azobenzene Switches
Azobenzenes (AB) are promising candidates for molecular solar thermal energy storage (MOST) systems. After synthesizing ...
NaturwissenschaftenMolekülchemie-
Investigating of New Supramolecular Complexes
Curved aromatic molecules are unique compounds as they combine special properties due to the delocalized π-system, with ...
NaturwissenschaftenMolekülchemie -
Investigating the Switching Dynamics of an Ammonium-tagged Azobenzene in the Gas Phase and in Polar Solvents
Our investigation aimed at determining the photo-physical properties of an ammonium tagged azobenzene 1 in comparison to ...
NaturwissenschaftenMolekülchemie -
NIR Excitation and Tunneling of Dihydroxycarbene
While quantum-mechanical tunneling (QMT) was recognized early in the emerging field of quantum theory as an accelerating ...
NaturwissenschaftenMolekülchemie -
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 ...
NaturwissenschaftenMolekülchemie 
Synthesis and Conformational Analysis of Parent Perhydroazulenes
Perhydroazulenes are common structural motifs in a variety of terpene natural products. Despite of their structural ...
NaturwissenschaftenMolekülchemie-
The Role of Dispersion in Catalysis
London dispersion (LD) interactions constitute the attractive part of the van-der-Waals potential and they have been ...
NaturwissenschaftenMolekülchemie -
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 ...
NaturwissenschaftenMolekülchemiePhysikalische und Theoretische Chemie 
H-Tunneling in Carbenes
Schreiner’s group was able to synthesize various hydroxy carbenes by thermal extrusion of CO2 from α-keto carboxylic ...
NaturwissenschaftenMolekülchemie-
Mercapto Carbenes − New Precursor Strategies
Schreiner’s group was able to synthesize various hydroxy carbenes by thermal extrusion of CO2 from α-keto carboxylic ...
NaturwissenschaftenMolekülchemie -
Control of London Dispersion Forces in molecular chemistry
Introduction: Since attractive forces in molecular chemistry are often neglected in molecular chemistry we want to ...
NaturwissenschaftenMolekülchemie -
Phasenstabilität und elektronische Bandstruktur von Kupferoxid
Auf der Suche nach Materialien für zukünftige Anwendungen in Bereichen der Energiegewinnung und Elektronik stehen vor ...
NaturwissenschaftenPhysik der kondensierten Materie -
Reaktive Intermediate - Dispersion
Durch die Entwicklung einer neuen Methode zur Darstellung von Kohlensäure in der Gasphase mittels Esterpyrolyse konnte ...
NaturwissenschaftenMolekülchemie
