Tags: computational chemistry

All Categories (1-20 of 70)

  1. IWCN 2021: Density Functional Theory Modeling of Chemical Reactions at Interfaces

    15 Jul 2021 | | Contributor(s):: Namita Narendra, Jessica Wang, James Charles, Tillmann Christoph Kubis

    In this work, we introduce a DFT-based method to predict energies of solute molecules in bulk solution and in various distances to solvent/air interfaces. The solute and all solvent molecules (~1400 atoms) are explicitly considered, and their electrons solved self-consistently in density...

  2. Active Learning via Bayesian Optimization for Materials Discovery

    25 Jun 2021 | | Contributor(s):: Hieu Doan, Garvit Agarwal

    In this tutorial, we will demonstrate the use of active learning via Bayesian optimization (BO) to identify ideal molecular candidates for an energy storage application.

  3. Bayesian optimization tutorial using Jupyter notebook

    11 Jun 2021 | | Contributor(s):: Hieu Doan, Garvit Agarwal

    Active learning via Bayesian optimization for materials discovery

  4. Retinal Isomerization

    28 May 2021 | | Contributor(s):: Christine M Aikens, George C. Schatz, Marcelo Carignano

    In this project you will use QC-Lab to examine the isomerization thermodynamics for a number of electronic structure methods and basis sets.

  5. MIT Atomic-Scale Modeling Toolkit

    15 Jan 2008 | | Contributor(s):: daniel richards, Elif Ertekin, Jeffrey C Grossman, David Strubbe, Justin Riley, Enrique Guerrero

    Tools for Atomic-Scale Modeling

  6. Adel Boualouache


  7. Ajay Nachiappan


  8. Jesse Edwards

    I am interested in exploring nanoHUB as a tool to educate students from various disciplines. I have served as a Professor and Administrator in the Florida A&M University Chemistry Department for...


  9. 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.

  10. 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.

  11. 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

  12. Kerry Jeffry Wrighton-Araneda


  13. 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...

  14. 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...

  15. 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

  16. 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...

  17. Overview of Computational Methods and Machine Learning: Panel Talks

    14 Jun 2019 | | Contributor(s):: Brett Matthew Savoie, Pradeep Kumar Gurunathan, Peilin Liao, Xiulin Ruan, Guang Lin

    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...

  18. VLE Simulator

    14 Jun 2019 | | Contributor(s):: Julian C Umeh, Thomas A Manz

    Simulates the vapor liquid equilibrium of the first five Alkanes

  19. 3 min. Research Talk: The Exciton Spectra Simulator of Photosynthetic Protein-pigment Complex

    04 Feb 2019 | | Contributor(s):: Qifeng Chen

  20. 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...