A Python Script for Siesta Structure/Coordinate Block Generation
06 Jan 2020 | | Contributor(s):: Kamalpreet Singh
Siesta Structure/Coordinate Block Generation This script will read a .xyz file and prepare a coordinate file for Siesta. The coordinate block can be copied directly to the clipboard or saved as a text file.
A Python Script For Energy Diagram Generation (CP2K NEB)
16 Dec 2019 | | Contributor(s):: Kamalpreet Singh, Oleksandr Voznyy
This python script utilizes the .ener file generated by an NEB calculation performed in CP2K (quantum chemistry and solid-state physics software package) to generate the corresponding energy diagram alongside the appropriate raw data.
Henry Coefficient Simulator
23 Oct 2019 | | Contributor(s):: Julian C Umeh, Thomas A Manz
Calculate Henry's constant of several sites on a nanoporous material
Kerry Jeffry Wrighton Araneda
Quantum Information and Computation for Quantum Chemistry
14 Aug 2019 | | Contributor(s):: Sabre Kais
Recently, Purdue University received $1.5 million in National Science Foundation (NSF) funding to establish a research center to study quantum information science. The Center for Quantum Information and Computation for Chemistry will investigate information techniques used to gain novel...
Quantum Computers for Chemistry
13 Aug 2019 | | Contributor(s):: Kenneth R. Brown
In this talk, I will describe the current state of the art of chemistry on a quantum computer and explain why quantum error correction will likely be required for quantum computers to outperform conventional machines in this domain. I will present experimental results demonstrating chemistry...
Mixed Gas Diffusion Calculator
28 Jun 2019 | | Contributor(s):: Julian C Umeh, Thomas A Manz
Simulates the diffusion of a gas mixture onto a metal organic framework
Ricardo Agustín Sánchez-Mancera
Overview of Computational Methods and Machine Learning: Panel Discussion
14 Jun 2019 | | Contributor(s):: Brett Matthew Savoie, Pradeep Kumar Gurunathan, Peilin Liao, Xiulin Ruan, Guang Lin
The individual Panel Talks which accompanies this discussion can be found here.Why do we need experiments?Are your methods “descriptive” or “predictive”?Do you work with any other theory/simulation groups?On the 5 year timescale: is machine-learning hype or a real...
Overview of Computational Methods and Machine Learning: Panel Talks
The Panel Discussion which follows these individual presentations can be found here.Individucal Presentations:Theory and Machine Learning in the Chemical Sciences, Brett Matthew Savoie;Divide and Conquer with QM/MM Methods, Pradeep Kumar Gurunathan;Computational Chemistry/Materials, Peilin...
14 Jun 2019 | | Contributor(s):: Julian C Umeh, Thomas A Manz
Simulates the vapor liquid equilibrium of the first five Alkanes
3 min. Research Talk: The Exciton Spectra Simulator of Photosynthetic Protein-pigment Complex
04 Feb 2019 | | Contributor(s):: Qifeng Chen
3 min. Research Talk: Computational Catalysis - Creating a User-Friendly Tool for Research and Education
31 Jan 2019 | | Contributor(s):: Kevin Greenman
Heterogeneous catalysis is used in a significant portion of production processes in the industrialized world, which makes maximizing the efficiency of catalysts a high priority. However, the immense number of candidates for new catalysts precludes the possibility of testing all of them by...
Searle Aichelle Santos Duay