cdft

There are 0 repository under cdft topic.

Gourhari / README
Ph.D. in Theoretical and Computational Chemistry at IIT Kharagpur, PDRA-I at SNBNCBS, PDF-I at IIT Bombay, PDF-II at uOttawa, Visiting at UW
dft cdft tddft abinitio-simulations liesst magnetism catalysis aromaticity machine-learning deep-learning metal-organic-framework qsar-qspr-qstr carbon-capture-sequestration ultrafast-click-chemistry-reactions ultracold-reactions metastable-compounds hydrogen-storage microsolvation superalkalis-superhalogens pso-fa-ga-sa-bh
Language:Jupyter Notebook 0
UniDFT / cDFT_MC_Single-Chain
Combination of single-chain simulation with density functional theory
cdft mc
Language:Fortran
UniDFT / DFT_MFMT_FMSA
It illustrates applications of a nonmean-field density functional theory to two types of ultrasmall liquid droplets: one is stabilized in a container of finite size and the other is unstable as appeared during vapor—liquid nucleation
cdft
Language:Shell
UniDFT / site-cDFT
A Site Density Functional Theory for Water
cdft solvation
Language:Fortran

Gourhari / README