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CHEM 870 Lecture 06: Exchange Energy and the Fermi Hole
Online Presentations | 20 Dec 2021 | Contributor(s):: Nicole Adelstein
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CHEM 870 Lecture 09: Vibrational Modes
Online Presentations | 20 Dec 2021 | Contributor(s):: Nicole Adelstein
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Cadmium Selenide Synthesis, Characterization and Modeling
Teaching Materials | 22 Oct 2021 | Contributor(s):: Shelby Hatch, Evan R. Trivedi, Baudilio Tejerina, George C. Schatz
This is a combined experiment/computational lab in which cadmium selenide quantum dot nanoparticles are synthesized, their spectra are studied, and the results are modeling using the CNDO/INDO semiempirical electronic structure code. Synthesis and Size Dependent Properties of CdSe Quantum...
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Mark Schofield
B.S. Chemistry & Biochemistry, University of Massachusetts at AmherstPh.D. Inorganic Chemistry, Massachusetts Institute of TechnologyPost-doc University of Chicago
https://nanohub.org/members/337993
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Vema Reddy Bheeram
Dr. Vema Reddy Bheeram earned his BS degree from Osmania University in 2011 and MS degree in Analytical Chemistry from GITAM University in 2015. He completed his PhD study on Influence of gamma...
https://nanohub.org/members/337514
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Purdue Physical Chemistry Lab CHM37301
Tools | 16 Aug 2021 | Contributor(s):: Michael Earl Reppert
This tool is a front-end for content for the Purdue Physical Chemistry Laboratory CHM37301. It fetches updates automatically from the github.com/mreppert/CHM37301content project.
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IWCN 2021: Density Functional Theory Modeling of Chemical Reactions at Interfaces
Online Presentations | 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...
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Active Learning via Bayesian Optimization for Materials Discovery
Online Presentations | 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.
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Particle Size and Spectral Analysis of AgNO3 and Cu: Design Challenge Activity
Teaching Materials | 17 Jun 2021 | Contributor(s):: John H. Hitchcock, NNCI Nano
When the traditional silver nitrate reduction by copper is performed, students are often puzzled by the black appearance of the silver when it first is observed. In this activity, students will research two questions about the reaction, develop a viable system of gathering data, and investigate...
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Bayesian optimization tutorial using Jupyter notebook
Tools | 11 Jun 2021 | Contributor(s):: Hieu Doan, Garvit Agarwal
Active learning via Bayesian optimization for materials discovery
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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.
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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.
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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...
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Comfort Michael Ngwu
https://nanohub.org/members/323335
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Lauren Takiguchi
https://nanohub.org/members/322955
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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
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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
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Marcelo Videa Vargas
Marcelo Videa is an associate professor at the Department of Chemistry at Tecnológico de Monterrey in Monterrey, México. He obtained his B.Sc. degree in Chemistry at Tecnológico de Monterrey in...
https://nanohub.org/members/314063
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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.
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Exploring Surface Energy of Polymers by Contact Angle Estimation
Teaching Materials | 03 Dec 2020 | Contributor(s):: Fred Okoh, NNCI Nano
Students will qualitatively and quantitatively estimate contact angles of polymers and compare their surface energy. They will use a variety of polymer sheets onto which they will place drops of water. After observing the shape of the drop, they will take digital photographs of the drop, print...