Beside their use for improving the graphic card on the common desktop computer, a few years ago graphics processing units (GPUs) were enabled by NVIDIA to be used as powerful computational units. This was possible by the development of the so-called compute unified device architecture (CUDA) parallel computing programming model and its implementation by the […]

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3d materials simulation
3D visualization
Ab-initio
Ab-initio molecular dynamics
Amorphous materials modeling
ARChem Route Designer
Bioinformatics
Biomolecular systems modeling
Biopolymer modeling
Car-Parrinello
Computer-aided retrosynthetic analysis
Data analysis software
Density functional theory
Device simulation
DFT
Docking
Drug design
Electronic structure
GPU computing
Integrated computational materials engineering
Ligand-based design
Material design
Molecular dynamics
Molecular mechanics
Molecular modeling
Molecular modeling software
Multi-scale modeling
Nanomaterials modeling
Nanoscale
Nanoscale devices
Nanostructure modeling
Nanotoxicity
Parallel computing
Pharmacophore
Phonon modeling
Polymer property prediction
QSAR
Relativistic effects
simulation
Thermal conductivity simulation
Thermal property modeling
Transition metal modeling
Transport properties modeling
Viscosity modeling
ZORA