Name | Region | Skills | Interests |
---|---|---|---|
Anita Orendt | Campus Champions, RMACC | ||
Alexander Pacheco | |||
Ben Lynch | Campus Champions | ||
Christopher Bl… | Campus Champions | ||
Balamurugan Desinghu | ACCESS CSSN, Campus Champions, CAREERS, Northeast | ||
diana Trotman | CAREERS | ||
Edwin Posada | Campus Champions | ||
Yu-Chieh Chi | Campus Champions | ||
Jacob Fosso Tande | Campus Champions | ||
Jonathan Lyon | At-Large, Campus Champions, Kentucky, ACCESS CSSN | ||
Jason Key | Campus Champions | ||
Lonnie Crosby | Campus Champions | ||
Lisa Perez | SWEETER | ||
Justin Oelgoetz | Campus Champions | ||
Mark Perri | Campus Champions | ||
Paul Rulis | Campus Champions | ||
Russell Hofmann | ACCESS CSSN | ||
Sean Anderson | Campus Champions | ||
Xiaoqin Huang | ACCESS CSSN | ||
Spencer Pruitt | Northeast | ||
Swabir Silayi | Campus Champions | ||
Torey Battelle | Campus Champions | ||
Thomas Cheatham | Campus Champions, RMACC |
Name | Roles | Skills | Interests |
---|---|---|---|
Jonathan Lyon |
mentor researcher/educator |
Project Title | Project Institution Sort descending | Project Owner | Tags | Status |
---|---|---|---|---|
Solvation Shell and Ion Pair Species Geometries and Energetics of Magnesium and Zinc Ions | Centre College | Vikram Gazula | computational-chemistry, gaussian, molecular-dynamics | Recruiting |
Properties of Atomic Clusters | Murraystate | Vikram Gazula | molecular-dynamics, computational-chemistry, gaussian, batch-jobs | Recruiting |
Modeling Atomic-Scale Processes in Crystalline Materials | Northern Kentucky University | Vikram Gazula | computational-chemistry, mpi | Recruiting |
Simulations of Stochastically Fluctuating Hyperfine Interactions | Northern Kentucky University | Vikram Gazula | distributed-computing, computational-chemistry | In Progress |
Title | Date |
---|---|
Ookami Webinar | 02/14/24 |
Open Call: Minisymposia for PASC24 | 10/05/23 |
Title | Category | Tags | Skill Level |
---|---|---|---|
CHARMM Links to Install, Run, and Troubleshoot MD Simulations | Learning | charmm, molecular-dynamics, namd, computational-chemistry | Beginner, Intermediate |
Molecular Dynamics Tutorials for Beginner's | Learning | cloud-computing, amber, charmm, gromacs, molecular-dynamics, namd, computational-chemistry | Beginner |
How the Little Jupyter Notebook Became a Web App: Managing Increasing Complexity with nbdev | Learning | data-sharing, data-management-software, data-reproducibility, github, workflow, astrophysics, data-science, novel-accelerators, computational-chemistry, genomics, materials-science, gravitational-waves, oceanography, particle-physics, physiology, psychology, quantum-computing, quantum-mechanics, biology, science-gateway, software-carpentry, jupyterhub, programming, python | Beginner, Intermediate, Advanced |
Solid metal hydrides are an attractive candidates for hydrogen storage materials. Magnesium has the benefit of being inexpensive, abundant, and non-toxic. However, the application of magnesium hydrides is limited by the hydrogen sorption kinetics. Doping magnesium hydrides with transition metal atoms improves this downfall, but much is still unknown about the process or the best choice of dopant type and concentration.
In this position, the student will study magnesium hydride clusters doped with early transition metals (e.g., Ti and V) as model systems for real world hydrogen storage materials. Specifically, we will search each cluster's potential energy surface for local and global minima and explore the relationship of cluster size and dopant concentration on different properties. The results from this investigation will then be compared with related cluster systems.
The student will begin by performing a literature search for this system, which will allow the student to pick an appropriate level of theory to conduct this investigation. This level will be chosen by performing calculations on the MgM, MgH, and MH (M = Ti and V) diatomic species (and select other sizes based on the results of the literature search) and comparing the predictions with experimentally determined spectroscopic data (e.g., bond length, stretching frequency, etc.). The student will then perform theoretical chemistry calculations using the Gaussian 16 and NBO 7 programs on the EXPANSE cluster housed at the San Diego Supercomputing Center (SDSC) through ACCESS allocation CHE-130094. First, this student will generate candidate structures for each cluster size and composition using two global optimization procedures. One program utilizes the artificial bee colony algorithm, whereas the second basin hoping program is written and compiled in-house using Fortran code. Additional structures will be generated by hand from our prior knowledge. All candidate structures will then be further optimized by the student at the appropriate level determined at the start of the semester. Higher level (e.g., double hybrid density functional theory) calculations will also be performed as further confirmation of the predicted results. Various results will be visualized with the Avogadro, Gabedit, and Gaussview programs on local machines.
Out of all the upper level chemistry courses, physical chemistry is the only course that provides an in-depth insight into the fundamental principles underpinning the concepts taught in various sub-disciplines of chemistry. Further, physical chemistry provides a connection between microscopic and macroscopic worlds of chemistry through mathematical models and experimental methods to test the validity of those models. Therefore, computational techniques are a perfect vehicle to teach content of physical chemistry course to undergraduate students. Additionally, American Chemical Society recommends computational chemistry to be incorporated into undergraduate chemistry curriculum. At Bridgewater State University (BSU) physical chemistry is a two-semester course referred to as 'physical chemistry I' and 'physical chemistry II'. While the overarching goal is to develop computational experiments (referred to as 'dry-labs'), project proposed here focuses on designing and developing dry labs for 'Physical Chemistry II' course at BSU. The inherently theoretical nature of this course along with its connection to wide range of spectroscopic techniques commonly used by chemists and physicists makes this course a perfect choice for assessing BSU students' reception to the idea of dry labs. It should be noted that there are no computational experiments in the current physical chemistry curriculum (both I and II) at BSU. The proposed project focuses on developing 4 - 6 computational experiments to be introduced (in spring 2018) as either stand-alone dry-lab experiments or accompany currently existing experiments. These dry labs will be developed on Gaussian 09 platform, which is currently installed on C3DDB server at MGHPCC. Finally, I also expect to make these experiments available to other New England instructors teaching physical chemistry II or equivalent course interested in incorporating computational chemistry into their curriculum.
University of Utah
Campus Champions, RMACC
mentor, regional facilitator, research computing facilitator
CUNY School of Professional Studies
CAREERS
student-facilitator, mentor, regional facilitator, researcher/educator, research computing facilitator
Sonoma State University
Campus Champions
researcher/educator, research computing facilitator