Tags: quantum chemistry

All Categories (1-20 of 61)

  1. 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.

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

    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.

  3. Carbon Nanotube Fracture

    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...

  4. 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...

    https://nanohub.org/members/318410

  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. Simulating Field Theory in the Light-Front Formulation

    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.

  7. Quantum Information and Computation for Quantum Chemistry

    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...

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

    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...

  9. Thomas A Manz

    Tom Manz is a Chemical & Materials Engineering faculty at New Mexico State University. His research group develops new computational chemistry methods and physical interaction models. He is the...

    https://nanohub.org/members/222347

  10. Gautam Jha

    https://nanohub.org/members/188438

  11. NCN at Northwestern Tools

    NCN@Northwestern Tool Support We have identified a list of tools for which we commit the following level of service: monitor support tickets, questions, and wishlists and provide a...

    https://nanohub.org/wiki/NCNatNWTools

  12. Forces That Govern Life: On the Way to Understanding Intermolecular Interactions

    19 Jul 2017 | | Contributor(s):: Lyudmila V. Slipchenko

    This talk will overview our recent work on the Effective Fragment Potential (EFP) method. EFP is a model potential designed for describing non-covalent interactions. The absence of fitted parameters and a natural partitioning of the interaction energy into Coulomb, polarization, dispersion, and...

  13. jesus alexis Gonzalez

    https://nanohub.org/members/161639

  14. Sanghamitra Anand

    I'm 17, a senior high school-er, making use of Nanohub resources for extra interest and my project work associated with The Junior Academy class of 2016-17. Hope to learn a lot of new exciting...

    https://nanohub.org/members/158926

  15. Abhisek Kole

    https://nanohub.org/members/149754

  16. Abhisek kole

    https://nanohub.org/members/130541

  17. 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

  18. Rodrigo Castillo

    https://nanohub.org/members/124185

  19. Omar Abdelfattah Omran

    https://nanohub.org/members/113802

  20. Lecture 2: The Wigner Monte Carlo Method for Single-Body Quantum Systems

    15 Nov 2014 | | Contributor(s):: Jean Michel D Sellier

    In this lecture, Dr. Sellier discusses the Wigner Monte Carlo method applied to single-body quantum systems.