Automate the discovery of stable 2D materials stacked on substrates (either another 2d or substrate surface)! Compute the properties of the interacting system!
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May 8, 2023 - Python
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charge-transfer
Here are 6 public repositories matching this topic...
A tool to calculate lifetimes, average charge separation and dipole moments of excited states along DNA within the formalism of open quantum systems.
physics
dna
relaxation
charge-transfer
exciton
open-quantum-systems
electron-hole
exciton-lifetime
charge-separation
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Oct 25, 2024 - Python
Fragment decomposition analysis tool for electronic coupling in charge transfer process of organic semiconductors
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Apr 26, 2021 - Python
quantifying specific ion effects through charge transfer models
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Apr 16, 2023 - Python
CDFT Development Branch for CP2K
fortran
simulation
computational-chemistry
computational-physics
cp2k
electron-transfer
charge-transfer
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Dec 9, 2018 - Fortran
Splitting methods for semi-classical Hamiltonian dynamics of charge transfer in nonlinear lattices
charge-transfer
lattice-models
symplectic-integrators
semi-classical-hamiltonian-dynamics
splitting-methods
intrinsic-localized-modes
discrete-breathers
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Updated
Jul 20, 2023 - MATLAB
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