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Highlights:

May 01, 2018:
Welcome to Dr. Tuguldur Togo Odbadrakh joins our group after finishing his PhD at University of Pittsburgh.

Feb 13, 2018:
Dr. Shields is named as a 2018 Cottrell Scholar TREE Award recipient.

July 20-23, 2017:
Our group hosted the 16th MERCURY conference at Furman

June 26, 2017:
Skylight is in full production.

March 13, 2017:
Dr. Temelso is named as a 2017 Foresight Fellow in Computational Chemistry.

Feb 3, 2017:
Dr. Shields gave an invited talk at UVA.

Dec 15, 2016:
ArbAlign, our tool for aligning molecules is made publicly available here.

Sept 01, 2016:
MERCURY consortium was awarded an NSF-MRI grant to purchase a new computer cluster.

August 01, 2016:
After six wonderful years at Bucknell, our group has moved to Furman.

July 21-23, 2016:
Our group hosted the 15th MERCURY conference

March 18, 2016:
Our collaboration on tunneling in water hexamers was published in Science. See the paper, and perspective piece and video describing its significance.

March 24, 2015:
Dr. Shields received the ACS Award for Research at an Undergraduate Institution in Denver, CO.

June 18, 2013:
The new MERCURY machine, Marcy arrived. See its wiki for details.

May 18, 2012:
Our collaborative work on water hexamers got published in Science

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Links:

- Furman Home
- Furman Chem
- MERCURY

Web Utilities:

MediawikiGroup wiki (protected)
It is a MediaWiki based collaboration tool for internal use. It serves as an "electronic lab notebook" for group members.

WebMO Local WebMO Installation
WebMO is a nice graphical interface for many computational chemistry applications.



RefbaseGroup literature database
We run a refbase database to keep track of any scientific literature that is relevant to the research in our group.


Supercomputing Facilities:

MERCURYMERCURY Linux Cluster (Skylight)
A powerful 33-node,750-code, 26-GPU Linux cluster shared with other MERCURY institutions.
MERCURYMERCURY Linux Cluster (Marcy)
A 26-node, 416-core Linux cluster shared with other MERCURY institutions.
MERCURY (Molecular Educational Research Consortium in Undergraduate computational chemistRY) is a consortium of multiple primarily undergraduate institutions. It is funded by NSF (CHE-0116435, CHE-0521063, and CHE-0849677) to promote the research involvement of undergraduate students and visibility of faculty at small undergraduate institutions. It achieves those goals by providing joint supercomputing facilities and giving a platform for sharing and communication of findings through an annual conference. The consortium currently includes fourteen faculty members from eleven different institutions. MERCURY faculty have worked with many undergraduates on a variety of projects and compiled an impressive publication profile.

SGI AltixMERCURY/Bucknell SGI Altix 3700 Bx2 (Decommissioned)
A local SGI Altix 3700 Bx2 with 128 Intel Itanium2 processors, 640GB of shared memory and 7.2TB of fast storage. It is housed at Bucknell, but is used by all members of the MERCURY consortium.
Feel free to request for an account.

NSF-XSEDENSF-XSEDE
We have a multiyear research allocation at NSF-XSEDE's TACC-Stampede and SDSC-Trestles computing facilities.

XSEDE is an open scientific discovery infrastructure combining leadership class resources at eleven partner sites to create an integrated, persistent computational resource.

Using high-performance network connections, the XSEDE integrates high-performance computers, data resources and tools, and high-end experimental facilities around the country. Currently, XSEDE resources include more than a petaflop of computing capability and more than 30 petabytes of online and archival data storage, with rapid access and retrieval over high-performance networks. Researchers can also access more than 100 discipline-specific databases. With this combination of resources, the XSEDE is the world's largest, most comprehensive distributed cyberinfrastructure for open scientific research.

XSEDE is coordinated through the Grid Infrastructure Group (GIG) at the University of Chicago, working in partnership with the Resource Provider sites: Indiana University, the Louisiana Optical Network Initiative, National Center for Supercomputing Applications, the National Institute for Computational Sciences, Oak Ridge National Laboratory, Pittsburgh Supercomputing Center, Purdue University, San Diego Supercomputer Center, Texas Advanced Computing Center, and University of Chicago/Argonne National Laboratory, and the National Center for Atmospheric Research.

NERSCDepartment of Energy NERSC Center
We have a yearly allocation to use DOE's NERSC computing facilities.

NERSC is the flagship high performance scientific computing facility for research sponsored by the U.S. Department of Energy Office of Science. NERSC, a national facility located at Lawrence Berkeley National Laboratory, is a world leader in providing resources and services that accelerate scientific discovery through computation.


Useful Links:

Brooks H. Pate Lab at U. of Virginia

Zbigniew Kisiel's Lab at the Polish Academy of Sciences

Steven L. Girshick at U. of Minnesota

Shanhu Lee at Kent State Universiry

Sherrill Group at Georgia Tech

Conor Nixon at NASA-GSFC/U. of MD, College Park

Water structure and science - Dr. Martin Chaplin's page for everything we do or don't know about water

Quantum chemistry notes by Dr. C. David Sherrill at Georgia Tech

CCC@UGA- references to lots of stuff

Computational chemistry notes by Dr. William F. Schneider at Notre Dame

Computational Thermochemistry

Cambridge Cluster Database

Quantum chemistry lectures by Dr. Mark S. Gordon

Self-guided introduction to theoretical chemistry by Dr. Jack Simons

Computational Chemistry Wikibooks

Chemistry Wikibook

Computational Chemistry List

Jan L. Martin's group

Literature collection

Fundamental physical constants at NIST

NIST chemistry WebBook

Basis set database at EMSL

Climate Change Illustrations at NCAR

NSF Special Report and Videos and Clouds

Fangqun Yu's nucleation rate calculator

Open Climate Science 101

Climate change blog

IPCC 2013 Report (See Chapter 7: Clouds and Aerosols)

Software:

ORCA

Gaussian

PSI4

Q-Chem

Molpro

CFOUR

NWChem

AMBER

VMD

Chimera

JMOL

Avogadro

Molekel

iMol

Openbabel

Macs in Chemistry

A list of other computational chemistry software packages

Tools:

ArbAlign (A tool to optimally align arbitrary ordered molecules and get physically meaningful RMSDs)

Symmetry@Otterbein (A fantastic tool to learn about symmetry and group theory in chemistry!)

Rotational Constant Calculator (adapted from T.W. Shattuck at Colby College)

Thermodynamic Correction Calculator (adapted from Karl Irikura at NIST)

Shaep Nice tool for structural alignment of non-biological molecules. There are not too many resources out there for comparing the structures of molecular clusters.

Balloon A useful tool for generating new conformers from an old set.