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Displaying 1 - 12 of 12
CCDCGAN: Inverse design of crystal structures
Autonomous materials discovery with desired properties is one of the ultimate goals for modern materials science, and ...
NaturwissenschaftenPhysik der kondensierten Materie
First-Principles Calculations of Spectroscopic Signatures
Ideal one-dimensional (1D) electronic systems are fascinating, as they show quantisation of conductance, charge-density ...
NaturwissenschaftenPhysik der kondensierten Materie
High-Throughput Design of New Perovskite Oxide Antiferroelectric Materials
Antiferroelectric (AFE) materials have recently been of a great interest, due to their unique applications in the energy ...
NaturwissenschaftenPhysik der kondensierten Materie
Molecular Dynamics Study of the Sodium/Potassium Channels HCN
Ion channels play a fundamental key role in all living organisms and are crucial for the signal transduction of neurons ...
LebenswissenschaftenGrundlagen der Biologie und Medizin
Simulation of a Femtosecond Laser Excitation in Antimony
If a femtosecond laser pulses excites matter, the electrons are excited to a high temperature whereas the ions remain ...
NaturwissenschaftenPhysik der kondensierten Materie
Ab-Initio Description of Phase Transitions in TiO2 and Ab-Initio Molecular Dynamics Simulations of Ultrafast Excited Graphene and Amorphous Carbon
The understanding of the interaction of ultrashort light pulses with solids and nanostructures is important for both ...
NaturwissenschaftenPhysik der kondensierten Materie
Computational Analysis of GPCR Biased Signaling
G protein-coupled receptors (GPCRs) constitute a large family of membrane proteins which share a conserved structural ...
LebenswissenschaftenMedizin
Density Functional Theory of Strongly Correlated Electrons: Exploiting the Links Between Ground-State Correlation Energy and Independent Fermion Entropy
The accurate many-particle description of systems exhibiting strong electronic correlations is one of the most ...
NaturwissenschaftenPhysik der kondensierten Materie-
Evaluation of the Thermo-Mechanical Behavior of Ventilated Truck Brake Discs
Brake discs are put to high thermomechanical stresses during operation. These loads might induce the so called heat ...
IngenieurwissenschaftenMechanik und Konstruktiver Maschinenbau 
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
Mapping the Genetics of Neuropsychological Traits to Molecular NETworks of Human Brain
The complex architecture of neuropsychiatric disorders comprises of distinct neuropsychological traits. Previous studies ...
LebenswissenschaftenGrundlagen der Biologie und Medizin-
Numerical Simulation of Physiological Pulsuating Flows in Aneurysm Models
In the present investigation, the Lichtenberg supercomputer was used for the numerical simulation of steady and ...
LebenswissenschaftenMedizinNaturwissenschaftenNumerikIngenieurwissenschaftenWärmeenergietechnik, Thermische Maschinen, Strömungsmechanik
