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CHEM 870 Tutorial 4: Basis Sets, Geometry Optimization, and Configuration Interaction
20 Dec 2021 | | Contributor(s):: Nicole Adelstein
The main goal of these activities is to see the effect of the choice of basis set has on molecular geometry and bond strength (the dissociation energy). Including configuration interaction (or coupled-clusters) also improves a basis set, so is also explored in these activities.
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CHEM 870 Tutorial 5: Normal Modes and IR Spectroscopy
20 Dec 2021 | | Contributor(s):: Nicole Adelstein
The main goal of these activities is to calculate the infrared absorbance spectra of N2, O2, and CO2. CO2 is a green house gas, while the diatomics make up the majority of gases in our atmosphere. Much of this tutorial is taken from material and spectra (“Figure 2”) by Tom Shattuck at...
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CHEM 870 Tutorial 6a: Binding Energy, DFT, and CO2 Capture I
20 Dec 2021 | | Contributor(s):: Nicole Adelstein
The main goal of these activities is to calculate the binding energy of CO2 to linker molecules in metal organic frameworks (MOFs). CO2 is a greenhouse gas. One necessary component of combating climate change is removing CO2 from the atmosphere. We will use density functional theory (DFT)...
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CHEM 870 Tutorial 6b: Binding Energy, DFT, and CO2 Capture II
04 Sep 2022 | | Contributor(s):: Nicole Adelstein
The main goal of these activities is to calculate the binding energy of CO2 to linker molecules in metal organic frameworks (MOFs). CO2 is a greenhouse gas. One necessary component of combating climate change is removing CO2 from the atmosphere. We will use density functional theory (DFT)...
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CHEM 870 Tutorials 1-5: Solution Sets
20 Dec 2021 | | Contributor(s):: Nicole Adelstein
These solution sets for the tutorials are available to qualified instructors/educators, please join the group Chemistry Instructors for access.
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CHEM 870: Computational Methods in Chemistry - Electronic Structure
20 Dec 2021 | | Contributor(s):: Nicole Adelstein
Computational Methods in Chemistry is a course that introduces the theory and practice (skills) necessary to perform electronic structure calculations.
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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:...
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Chemistry and Materials with the Amsterdam Modeling Suite
19 Apr 2023 | | Contributor(s):: Nicolas Onofrio
In this talk, I will give an overview of the Amsterdam Modeling Suite to perform atomistic simulations at various levels of theory.
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Chemistry of Molecular Monolayers
09 Jul 2003 | | Contributor(s):: David Allara
Chemistry of Molecular Monolayers
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Chemistry of Transition Metal Alloy Nanoparticles with Desired Phase Properties
20 Jun 2011 | | Contributor(s):: Lichang Wang
In this presentation, I will discuss the results of two alloy nanoparticles, PtAu and PtVFe. I will also present the synergetic results of unraveling PtVFe nanoparticles by coupling computational chemistry with experimental work.
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Chemprop Demo
04 Apr 2022 | | Contributor(s):: Kevin Greenman
Demo of the Chemprop message-passing neural network package for the Hands-on Data Science and Machine Learning Training Series
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CHM 696 Lecture 10: Supramolecular Chemistry of Metal Nanoparticles
07 Mar 2011 | | Contributor(s):: Alexander Wei
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CHM 696 Lecture 14: Semiconductor Nanoparticles, Nanorods, and Nanowires: Properties and Applications I
02 Jun 2011 | | Contributor(s):: Alexander Wei
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CHM 696 Lecture 15: Semiconductor Nanoparticles, Nanorods, and Nanowires: Properties and Applications II
02 Jun 2011 | | Contributor(s):: Alexander Wei
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CHM 696 Lecture 16: Research Proposals, Grantwriting, and the Peer Review Process
02 Jun 2011 | | Contributor(s):: Alexander Wei
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CHM 696 Lecture 1: Molecular Recognition of Non-Spherical Ions/Hydrogen Bonding
22 Feb 2011 | | Contributor(s):: Alexander Wei
Molecular recognition of non-spherical ions: cations, anions, and chiral molecules;Hydrogen Bonding in molecular recognition
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CHM 696 Lecture 2: Molecular Recognition of polar and Apolar Organic Molecules
22 Feb 2011 | | Contributor(s):: Alexander Wei
Molecular recognition of polar and apolar organic molecules;Catenanes and rotaxanes;p-p, p-cation, and dispersion forces;Enthalpy-entropy compensation.
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CHM 696 Lecture 3: Dispersion Forces/Enthalpy Entropy Compensation
07 Mar 2011 | | Contributor(s):: Alexander Wei
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CHM 696 Lecture 4: Hydrogen Bonds and Other Directional Motifs/Encoded Self-Assembly
07 Mar 2011 | | Contributor(s):: Alexander Wei
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CHM 696 Lecture 5: Encoded Self-Assembly/Metal-Ligand Coordination Complexes
07 Mar 2011 | | Contributor(s):: Alexander Wei