Tags: quantum chemistry

All Categories (1-20 of 74)

  1. Quantum Simulation with Superconducting Circuits

    Online Presentations | 29 Nov 2023 | Contributor(s):: Alex Ruichao Ma

  2. Quantum Science at Purdue Undergraduate Workshop

    Workshops | 29 Nov 2023 | Contributor(s):: Michael Earl Reppert (organizer), Valentin Walther (organizer), Hadiseh Alaeian (organizer), Qi-Yu (Grace) Liang (organizer)

    Topics for this year's workshop include:Electronic Structure, Quantum Computing and Quantum Information, Quantum Dynamics and Open Quantum Systems, Quantum Optics, & Quantum Materials.

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

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

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

  4. Kutand Alkım Bayer


  5. Ian Harreschou


  6. Quantum Chemistry for Engineers: Nanohub Nanoscience Projects


    Electronic structure calculations play a major role in science and engineering, providing valuable information about molecular structure, thermodynamic and spectroscopic properties, and for...


  7. Teaching and Learning with the MIT Atomic Scale Modeling Toolkit's Classical and Quantum Atomic Modeling Applications

    Online Presentations | 23 Dec 2022 | Contributor(s):: Enrique Guerrero

     We will perform molecular dynamics computations using LAMMPS, simple Monte Carlo simulations including the Ising model, and run quantum chemistry and density functional theory computations.

  8. Chemical and Physical Properties of Endohedrally Doped Nanodiamonds

    Teaching Materials | 09 Nov 2022 | Contributor(s):: Tomekia Simeon

    The semiempirical electronic structure Parametric Method 3 (PM3) at the nanoHUB.org website is introduced to the student in this assignment. In particular, this semiempirical method is applied to study dopant semiconductor materials intercalated in two types of nanodiamond (ND) complexes:...

  9. Density Functional Theory: Introduction and Applications

    Online Presentations | 07 Nov 2022 | Contributor(s):: André Schleife

    In this webinar, Dr. Schleife will briefly outline the fundamentals of DFT, and demonstrate how to use Quantum Espresso in nanoHUB to compute electronic structure, electronic densities of state, total energies, and bulk modulus for example materials.

  10. David F Hakala


  11. Introduction to Computational Chemistry Using the NUITNS Simulation Toolkit in nanoHUB

    Online Presentations | 06 Oct 2022 | Contributor(s):: Tomekia Simeon

    In this seminar, Dr. Tomekia Simeon will describe how she has successfully used computational chemistry assignments in her undergraduate chemistry courses at Dillard University using nanoHUB’s free online simulation resources.

  12. Kushal Chakraborty


  13. Retinal Isomerization

    Teaching Materials | 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.

  14. Optical and Thermodynamic Properties of Gold Metal Nanoparticles - Effect of Chemical Functionalization

    Teaching Materials | 27 May 2021 | Contributor(s):: Baudilio Tejerina, George C. Schatz, Marcelo Carignano

    This laboratory is intended to introduce the student to the use of semiempirical electronic structure methods. In particular, the semiempirical methods will be applied to the study of metallic clusters and the interaction of the clusters with discrete molecular systems such as pyridine.

  15. Carbon Nanotube Fracture

    Teaching Materials | 27 May 2021 | Contributor(s):: Christine M Aikens, George C. Schatz, Marcelo Carignano

    Due to their mechanical properties, carbon nanotubes (CNTs) hold promise as nanoreinforcements in a variety of composites. As a result, numerous theoretical and experimental studies have been performed in order to understand the behavior of CNTs under axial tension. Whereas quantum mechanical...

  16. Eduardo Gonzalez Cantero

    High School Diploma - IES Politecnico Las Palmas, Spain (2018)Science Associates Degree - Northern Virginia Community College (2020)Currently seeking a Bachelor's Degree in Nanoscience at Virginia...


  17. MIT Atomic-Scale Modeling Toolkit

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

    Tools for Atomic-Scale Modeling

  18. Simulating Field Theory in the Light-Front Formulation

    Online Presentations | 06 Jan 2021 | Contributor(s):: Peter J. Love

    I will talk about quantum simulation algorithms based on the light-front formulation of quantum field theory. They will range from ab initio simulations with nearly optimal resource scalings to VQE-inspired methods available for existing devices.

  19. Quantum Information and Computation for Quantum Chemistry

    Online Presentations | 13 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...

  20. Spin-Helical Particles: an Enabling Platform for Quantum Matter and Quantum Technologies

    Online Presentations | 05 Jun 2019 | Contributor(s):: Yong P. Chen

    Spin is one of the most fundamental quantum properties of particles. In this talk I will describe our experimental studies of “spin-helical” particles (analogous to neutrinos with spin locked to the momentum, but for electrons and atoms) as a powerful platform to realize novel...