catalysis

A machine learning environment for atomic-scale modeling in surface science and catalysis.

Python tools for automating routine tasks encountered when running quantum chemistry computations.

Pynta - an automated workflow for reaction path exploration on metallic surfaces

yadg: yet another datagram

AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions.

Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output from quantum chemistry computations.

Lattice Kinetic Monte Carlo (KMC) Simulations for Subnanometer Pdn clusters Dynamics under a pressure of CO.

Research project on supported graphene materials for the oxygen reduction reaction (ORR)

PyCatKin is a class-based Python toolset for catalysis kinetics calculations. It includes modules for energy span analysis and mean-field microkinetic modelling with ideal reactor models.

Data used for testing overreact. Includes data related to a manuscript in preparation.

Morphokinetics is a software tool written in object-oriented Java language developed at the Donostia International Physics Center. This code is able to simulate several kinetic Monte Carlo (KMC) processes, namely: chemical etching, catalysis and 2D monolayer growth.

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

Finite element implementation of 1D and 3D generalized modified PNP system of equations using FEniCS project in Python.

First order TPD curve analysis package