Tags: computational chemistry

Resources (1-20 of 96)

  1. 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...

  2. 3 min. Research Talk: The Exciton Spectra Simulator of Photosynthetic Protein-pigment Complex

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

  3. A Guide to the MIT Atomic Scale Modeling Toolkit for nanoHUB.org

    22 Nov 2022 | | Contributor(s):: Enrique Guerrero

    This document is a guide to the Quantum ESPRESSO application within the >MIT Atomic Scale Modeling Toolkit The guide was designed to be presented as part II of the nanoHUB seminar “A condensed matter physics class and a Course-based Undergraduate Research Experience (CURE) with the MIT...

  4. 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.

  5. 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.

  6. A Summary of Chemistry Teaching Tools on nanoHUB Developed at Northwestern University

    15 Jun 2023 | | Contributor(s):: George C. Schatz

    Prof. George Schatz presents a summary of tools used in teaching chemistry.

  7. ab initio simulations with ORCA

    28 Jul 2015 | | Contributor(s):: nicolas onofrio, Alejandro Strachan

    ab initio and density functional theory calculations dedicated to molecular systems

  8. ABINIT: First-Time User Guide

    09 Jun 2009 | | Contributor(s):: Benjamin P Haley

    This first-time user guide provides an introduction to using ABINIT on nanoHUB. We include a very brief summary of Density Functional Theory along with a tour of the Rappture interface. We discuss the default simulation (what happens if you don't change any inputs, and just hit...

  9. Active Learning via Bayesian Optimization for Materials Discovery

    09 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.

  10. Applying Machine Learning to Computational Chemistry: Can We Predict Molecular Properties Faster without Compromising Accuracy?

    26 Jul 2017 | | Contributor(s):: Hanjing Xu, Pradeep Kumar Gurunathan

    Non-covalent interactions are crucial in analyzing protein folding and structure, function of DNA and RNA, structures of molecular crystals and aggregates, and many other processes in the fields of biology and chemistry. However, it is time and resource consuming to calculate such interactions...

  11. Atomistic Simulations of Materials Chemistry: From Nanoelectronics to Energetics

    06 Apr 2015 | | Contributor(s):: Alejandro Strachan

    Presentation slides with embedded videos are available for download. Please see the Support Docs tab.

  12. Back to School Webinar Series on Teaching with nanoHUB

    28 Sep 2022 |

    These webinars are opportunities to learn from faculty who use nanoHUB in their classes and research.    The webinars will generally focus on using nanoHUB simulation apps and assignments or aspects of teaching or doing research using nanoHUB resources.

  13. Bayesian optimization tutorial using Jupyter notebook

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

    Active learning via Bayesian optimization for materials discovery

  14. Calculating Resonances Using a Complex Absorbing Potential

    13 Mar 2008 | | Contributor(s):: Robin Santra

    The Siegert (or Gamow) wave function associated with a resonance state is exponentially divergent at large distances from the scattering target. A complex absorbing potential (CAP) provides a computationally simple and efficient technique for calculating the complex Siegert energy of a resonance...

  15. CHEM 870 Lecture 01: Introduction and Variational Method Review

    17 Dec 2021 | | Contributor(s):: Nicole Adelstein

  16. CHEM 870 Lecture 02: Hartree-Fock Continued, Slater Determinants

    17 Dec 2021 | | Contributor(s):: Nicole Adelstein

  17. CHEM 870 Lecture 03: Hartree-Fock and Electron Correlation

    17 Dec 2021 | | Contributor(s):: Nicole Adelstein

  18. CHEM 870 Lecture 04: The Secular Equation

    17 Dec 2021 | | Contributor(s):: Nicole Adelstein

  19. CHEM 870 Lecture 05: Open Shell, Restricted vs unrestricted using Gaussian

    17 Dec 2021 | | Contributor(s):: Nicole Adelstein

  20. CHEM 870 Lecture 06: Exchange Energy and the Fermi Hole

    17 Dec 2021 | | Contributor(s):: Nicole Adelstein