Search Results for "es1-2016-pl"

WavePacket is a program package for numerical simulation of quantum-mechanical wavepacket dynamics of distinguishable particles. It can be used to solve single or coupled time-independent or time-dependent (linear) Schrödinger and Liouville-von Neumann-equations. Optionally accounting for the interaction with external electric fields within the semiclassical dipole approximation, WavePacket can be used to simulate modern experiments involving ultrashort light pulses in photo-induced physics...

.../2016. Sources and binaries are available. RMG is a density functional theory (DFT) based electronic structure code that uses real space grids to represent wavefunctions, charge densities and ionic potentials. Designed for scaleability it has been run successfully on systems with thousands of nodes and hundreds of thousands of CPU cores. It is currently under active development and contributions are gladly accepted.

The program Orthos is developed to performed simulation (including nonlinear least-squares fitting) of EPR spectra of nitroxide biradicals. The program capabilities include simulation of rigid-limit and slow-motional spectra, of both isotropic and aligned samples. The spectra of multiple paramagnetic species, both bi- and monoradicals can be modeled. NB: Please note that now (as of Nov 2016) the distribution is being updated so that to improve reliability, OS-universality, and the quality...

... cite it as follows: Gunter Hermann, Vincent Pohl, Jean Christophe Tremblay, Beate Paulus, Hans-Christian Hege, and Axel Schild, "ORBKIT: A Modular Python Toolbox for Cross-Platform Postprocessing of Quantum Chemical Wavefunction Data", J. Comput. Chem. 2016, DOI: 10.1002/jcc.24358. orbkit's documentation can be found at http://orbkit.github.io/

**(9 march 2016) this project is continued on github : http://jaapkroe.github.io/polypy ** Python script to analyze (shortest-path) rings in structures read from xyz-files. It can be useful for example to identify defects in crystal structures or molecules.

The iCorrector is aimed to model and correct the interference fringes affecting the photoluminescence excitation spectra of thin-film dielectric samples. The calculations of the interference profile are performed taking into account the experimental conditions: excitation light incidence angle, wavelength range, luminescent centers distribution. An excitation field depth distribution map (*.bmp), normally calculated by the IMD software (D.L. Windt) is required for the calculations. The...

T.I.DB is a Temporal Extension to the Relational Model. It is the natural evolution of the Conditions Database (ConditionsDB), used in the ATLAS/CERN experiment. T.I.DB will support future implementations in both MySQL and Oracle, PostgreSQL and others.

toolbox with information and programs for Computer Aided Innovation The scientific background of Skidbladnir is known as the Theory of Inventive Problem Solving; in English abbreviated as TIPS or TRIZ, in German as TRIS.