Pinned Repositories
a2md
Anisotropic Models of Electron Density
ACCDB
A Computational Chemistry DataBase
aimnet
Atoms In Molecules Neural Network Potential
ASCDB
A Smaller Computational Chemistry DataBase
Devil_DFT_Tutorial_IJQC_2020
The Devil in the Details: A Tutorial Review on Some Undervalued Aspects of Density Functional Theory Calculations
Fitting_Elephants_in_the_DFT_Zoo_IJQC_2020
Repository of material for fitting density functional theory to one parameter using Piantadosi's encoding procedure
pchem1
The Live Textbook of Physical Chemistry 1
pchem2
QMC-SW
Rules for CASINO tasks
refdata
Benchmark data for density-functional theory method development.
peverati's Repositories
peverati/ACCDB
A Computational Chemistry DataBase
peverati/Devil_DFT_Tutorial_IJQC_2020
The Devil in the Details: A Tutorial Review on Some Undervalued Aspects of Density Functional Theory Calculations
peverati/ASCDB
A Smaller Computational Chemistry DataBase
peverati/Fitting_Elephants_in_the_DFT_Zoo_IJQC_2020
Repository of material for fitting density functional theory to one parameter using Piantadosi's encoding procedure
peverati/pchem1
The Live Textbook of Physical Chemistry 1
peverati/pchem2
peverati/QMC-SW
Rules for CASINO tasks
peverati/refdata
Benchmark data for density-functional theory method development.
peverati/a2md
Anisotropic Models of Electron Density
peverati/aimnet
Atoms In Molecules Neural Network Potential
peverati/biisoquinoline_catalysts_2021
Supporting documents for the paper "Steps toward Rationalization of the Enantiomeric Excess of the Sakurai–Hosomi–Denmark Allylation Catalyzed by Biisoquinoline N,N’-Dioxides Using Computations" published on Catalysts
peverati/CLB18
Database containing 18 molecules with unusually long C–C bonds
peverati/Collidoscope
Collidoscope trajectory method collisional cross section modeling program
peverati/gitbook-demo
A GitBook about creating a GitBook for teaching
peverati/gMultiwfn
A third-party distribution of Multiwfn for gfortran, 100% free!
peverati/MDNI-MNI_Uncaging_Mechanism
Supplementary Information for the paper published in XXX.
peverati/orbkit
A Toolbox for Post-Processing Quantum Chemical Wavefunction Data
peverati/peverati.github.io
:triangular_ruler: Jekyll theme for building a personal site, blog, project documentation, or portfolio.
peverati/postg
Calculate the dispersion energy and related quantities in gas-phase systems using the exchange-hole dipole moment (XDM) model.
peverati/PROFESS
PRinceton Orbital-Free Electronic Structure Software
peverati/PyMobCal2
Software for calculation of collisional cross sections
peverati/single-parameter-fit
Real numbers, data science and chaos: How to fit any dataset with a single parameter
peverati/TensorMol
Tensorflow + Molecules = TensorMol
peverati/tools
Tools used in my research