scchem2021
Post-doc in Schulich Faculty of Chemistry. Ph. D. (Chemistry) from TIFR-Hyderabad, India.
Technion, Israel Institute of TechnologyIsrael
Pinned Repositories
bigQM7w
A high-quality dataset of ground-state properties and excited state spectra of 12880 molecules containing up to 7 atoms of CONF
bodipy
ML on BODIPY molecules
BODIPYs
BODIPYs-1
ConnGO
Workflow for CONNectivity preserving Geometry Optimization
curatedQM9
curated QM9 dataset
friezermq1d
pople_package
Source code for the ab initio thermochemistry toolkit pople-21.4
prunedhof
SI Page for Critical Benchmarking of Popular Composite Thermochemistry Models and Density Functional Approximations on a Probabilistically Pruned Benchmark Dataset of Formation Enthalpies
qm9nmr
SI page for Revving up 13C NMR shielding predictions across chemical space: benchmarks for atoms-in-molecules kernel machine learning with new data for 134 kilo molecules
scchem2021's Repositories
scchem2021/bigQM7w
A high-quality dataset of ground-state properties and excited state spectra of 12880 molecules containing up to 7 atoms of CONF
scchem2021/bodipy
ML on BODIPY molecules
scchem2021/BODIPYs
scchem2021/BODIPYs-1
scchem2021/ConnGO
Workflow for CONNectivity preserving Geometry Optimization
scchem2021/curatedQM9
curated QM9 dataset
scchem2021/friezermq1d
scchem2021/pople_package
Source code for the ab initio thermochemistry toolkit pople-21.4
scchem2021/prunedhof
SI Page for Critical Benchmarking of Popular Composite Thermochemistry Models and Density Functional Approximations on a Probabilistically Pruned Benchmark Dataset of Formation Enthalpies
scchem2021/qm9nmr
SI page for Revving up 13C NMR shielding predictions across chemical space: benchmarks for atoms-in-molecules kernel machine learning with new data for 134 kilo molecules
scchem2021/hello-world
scchem2021/OPEP
scchem2021/pople
Content for the site https://moldis-group.github.io/pople/
scchem2021/prunedHOFSI.github.io
scchem2021/qmlspectrum
A test-suite that uses the package qml for modeling continuous spectra
scchem2021/scchemwebsite.github.io
Personal website