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Hessische Wissenschaftlerinnen und Wissenschaftler unterschiedlichster Disziplinen benötigen Hochleistungsrechnen für ihre Forschung.
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Displaying 61 - 90 of 94
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
High-Throughput Computational Screening Research on Mn-based Heusler Alloys
Comparing to traditional electronics, spintronics makes use of both charge and spin freedoms of electrons, which is ...
NaturwissenschaftenPhysik der kondensierten Materie
High Throughput Optimization of Permanent Magnetic Materials
Permanent magnets are an important component in a wide range of everyday devices. Present high performance magnets like ...
NaturwissenschaftenPhysik der kondensierten Materie
High Throughput Screening of Magnetic Antiperovskites
Analogous to perovskites, the antiperovskites (APVs) are also one of the most commonly explored materials in recent ...
Natural SciencesTheoretical Condensed Matter Physics-
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 
Interface Phenomena in Battery Materials and Exchange Spring Magnets
The project focused on interface phenomena in battery materials and exchange spring magnets but also studied the ...
IngenieurwissenschaftenWerkstofftechnikMaterialwissenschaft
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 
Investigation of the Cell Size Effect of CeO2 on the Calculated Raman Spectra of VOx/CeO2 Catalysts
Ceria (CeO2) is an important support material for transition metal based oxides like vanadia (VOx). These VOx/CeO2 catal ...
NaturwissenschaftenChemische Festkörper- und Oberflächenforschung
Investigation of Vacancy Diffusion in Crystalline LIPON Compounds by Means of Density Functional Theory
Due to an ever-increasing energy demand worldwide, new and efficient energy storage systems are needed more and more ...
NaturwissenschaftenPhysikalische und Theoretische Chemie
Ion Conduction and Defect Formation in Sodium Bismuth Titanate Studied by Density Functional Theory Calculations
Atomistic calculations enable us to observe processes on the micro scale, where common continuum mechanics are not valid ...
IngenieurwissenschaftenMaterialwissenschaft
London Dispersion Forces in Structure and Reactivity
London dispersion forces help explaining unexpected attractive interactions of organic material. During the last century ...
Natural SciencesMolecular Chemistry
Matrix Isolation of Sulfur Containing Reactive Intermediates
Sulfur-containing compounds present in the earth’s atmosphere impact cloud formation and thus our climate. The main ...
Natural SciencesMolecular ChemistryPhysical and Theoretical Chemistry
Measuring London Dispersion Interactions in Solution
Adding dispersion energy donors (DED) to a system can severely change the outcome of a reaction.[1] The concept of a DED ...
Natural SciencesMolecular Chemistry
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 ...
NaturwissenschaftenMolekülchemie
Metal/Organic Interfaces Studied with Density Functional Theory
Metal/organic interfaces are found in several technologies that are key to developing modern electronic devices ...
NaturwissenschaftenChemische Festkörper- und Oberflächenforschung-
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 -
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 ...
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 
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 ...
NaturwissenschaftenMolekülchemiePhysikalische und Theoretische Chemie 
Ab-Initio Calculation of Fundamental Properties of Strained Heterostructures
Many opto-electronic devices, such as laser diodes, solar cells or semiconductor sensors, comprise of semiconductor ...
NaturwissenschaftenPhysik der kondensierten MaterieOptik, Quantenoptik und Physik der Atome, Moleküle und PlasmenIngenieurwissenschaftenMaterialwissenschaft
DFT Based Modeling of the Optical Properties of Dilute Bismides
For the modern communication and information technology semiconductors with improved optoelectronic properties are ...
NaturwissenschaftenPhysik der kondensierten MaterieOptik, Quantenoptik und Physik der Atome, Moleküle und PlasmenIngenieurwissenschaftenMaterialwissenschaft
H-Tunneling in Carbenes
Schreiner’s group was able to synthesize various hydroxy carbenes by thermal extrusion of CO2 from α-keto carboxylic ...
NaturwissenschaftenMolekülchemie-
Multiscale Simulations Toward Predicting Temperature Dependent Properties of Magnetic Materials
Magnetic materials have been widely used in the modern society due to their intriguing functional properties. For ...
IngenieurwissenschaftenMaterialwissenschaft
