Molecular Education and Research Consortium
in Undergraduate computational chemistRY
20 - 22 July 2017
/
Furman University
/
Greenville, SC
Registration is open
Six Keynote Lectures
Meet Speakers
Undergraduate Poster Presentations
Abstract Submission
MolSSI Coding Workshop
Workshop Details
Social and Networking Events
Conference Program

About the conference

Molecular Education and Research Consortium in Undergraduate computational chemistRY (MERCURY) is an NSF-funded consortium composed of 27 computational chemistry faculty from 25 primarily undergraduate institutions (PUIs) across the US. Aside from providing shared computational resources to these institutions, it promotes undergraduate research through the annual MERCURY conference. This is the 16th annual MERCURY conference and the first one held at Furman University in Greenville, SC. The last five were hosted at Bucknell University in Lewisburg, PA and the first ten were at Hamilton College in Clinton, NY.  

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Conference format

Mainstays of the conference include six speakers who present excellent talks that provide background and specific findings in their respective fields, plus an undergraduate poster session and evening social networking events. This year includes a post-conference MolSSI Coding Workshop on Saturday, July 22nd and Sunday July 23rd. This conference is an excellent forum for undergraduates from all types of institutions to present their work and to learn from experts in the field. It is equally valuable as a networking event for faculty working with undergraduates. Students who have graduated from college and have not begun their graduate work are also invited to present. Graduate students and postdoctoral associates may attend and learn how to work effectively with undergraduate research students.

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Registration and Abstract Submission

Registration information will be provided soon and it will remain open until July 8, 2017.

Students must submit abstracts by July 7, 2017. Abstracts will be published in a booklet that will be available to all conference attendants. Abstract submissions guidelines are also described.

 

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26Days
21Hours
4Mins
55Secs

Speakers

Program

The conference starts with check-ins and a picnic on Thursday, July 20th and runs through Saturday, July 22nd for all attendants.

A MolSSI Coding Workshop follows on the afternoon of Saturday, July 22nd and morning of Sunday July 23rd
Day 1
20 Jul 2017
Day 2
21 Jul 2017
Day 3
22 Jul 2017
Day 4
23 Jul 2017

General Check-in and Registration

Conference attendants can check in at North Village Apartments upon arrival. Everyone will be provided with a name badge, campus map, room key, meal card, and conference booklet.

Picnic

Outdoor picnic behind the Trone Center along the Swan Lake

Gathering at The Paddock

Social gathering at The Paddock in Trone Center. All conference attendants are welcome. Snacks and drinks will be provided.

Opening Remarks

Opening remarks by Dr. George C. Shields, the director and founding member of the MERCURY consortium.

Keynote Talk I

Quantum Mechanics Basics and Applications in Developing Heavy Element Extractants
Theresa Windus

Keynote Talk II

Computational Design of Energy Relevant Materials: From Electrons to New Technologies   Theory and computation are critical aspects of the materials discovery process. Electronic structure methods, such as density functional...
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Valentino Cooper
10:40-11:00

Coffee/Snack Break

Keynote Talk III

Chemistry Under Pressure The pressure variable opens the door towards the synthesis of materials with unique properties, i.e. superconductivity, hydrogen storage media, high-energy density and superhard materials, to name a...
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Eva Zurek
12:00 - 13:-00

LUNCH BREAK

GATHERING AT THE PADDOCK

Social gathering at The Paddock in Trone Center. All conference attendants are welcome. Snacks and drinks will be provided.          

Keynote Talk IV

Force Field Development to Simulate a Wide Range of Systems
Revati Kumar

Keynote Talk V

Path Integrals for Nonadiabatic Processes: Quantum Dynamics from Classical Trajectories The challenge of designing new materials for efficient charge and energy transfer requires new theoretical methods that can accurately capture...
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Nandini Ananth
11:00-11:20

Coffee/Snack Break

Keynote Talk VI

Structure-Based Design as a Tool to Advance Drug Discovery
Katrina Lexa
12:20 - 13:30

LUNCH BREAK

MolSSI Workshop I – Basics of Python, MD and OpenMM

During the workshop you will learn some basics of running and analyzing molecular dynamics simulations using OpenMM and MDTraj, how to use GitHub as a repository for software, how to...
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Conference Checkout

Please return keys and meal cards before leaving the conference
15:45 - 16:15

Coffee/Snack Break

MolSSI Workshop II – MD trajectory analysis and visualization

During the workshop you will learn some basics of running and analyzing molecular dynamics simulations using OpenMM and MDTraj, how to use GitHub as a repository for software, how to...
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Dinner

Attendants are responsible for their own dinner on campus at the Dining Hall or somewhere off-campus. We encourage everyone to explore the options in downtown Greenville about 15 minutes drive from campus.
07:00 - 08:30

MolSSI Breakfast

MolSSI Workshop III – Git and GitHub

During the workshop you will learn some basics of running and analyzing molecular dynamics simulations using OpenMM and MDTraj, how to use GitHub as a repository for software, how to...
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09:45-10:15

Coffee/Snack Break

MolSSI Workshop IV – Putting it all together

Molecular Sciences Software Institute (MolSSI) is pleased to announce a workshop for MERCURY attendees to learn beginning programming skills. This two-session coding workshop will be held on the afternoon of Saturday,...
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Registration

Sponsors

We thank the National Science Foundation (NSF) for funding the shared HPC resources via its Major Research Instrumentation (MRI) grants CHE-0116435, CHE-0521063, CHE-0849677, CHE-1229354, CHE-1662030 since 2001.

We also thank Furman University for generously supporting the latest conference and keeping it affordable. Bucknell University and Hamilton College had previously hosted and supported the conference.

The Molecular Sciences Software Institute (MolSSI) receives funding from NSF to foster cooperation amongst computational molecular scientists and accelerate the translation of basic science into new technologies essential to the vitality of the economy and environment. We thank MolSSI for organizing an exciting workshop.