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...
Teaching and Learning with the MIT Atomic Scale Modeling Toolkit's Classical and Quantum Atomic Modeling Applications
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.
Chemical and Physical Properties of Endohedrally Doped Nanodiamonds
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:...
Density Functional Theory: Introduction and Applications
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.
Introduction to Computational Chemistry Using the NUITNS Simulation Toolkit in nanoHUB
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.
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.
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.
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...
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...
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
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.
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...
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...
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...
Adedapo Sunday Adeyinka
Adedapo Adeyinka is a Lecturer at the Department of Chemical Sciences, University of Johannesburg. He completed his PhD at the University of Pretoria and spent two years conducting Postdoctoral...
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...
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...