Molecular Science & Engineering Laboratory @ Mississippi State

Welcome to the Molecular Science and Engineering Laboratory

We are a computational group in the Dave C. Swalm School of Chemical Engineering. The focus of our research is developing advanced computational tools to understand chemical and physical processes at the molecular level and design novel materials for meeting our future energy needs in a sustainable manner. We apply principles of statistical mechanics coupled with electronic structure theory to explore processes that involve electronic rearrangement (chemical reactions, ligand binding), electronic and molecular interactions at the interface, self assembly, and molecular transport across interfaces (separations).

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News

Spring 2021

Dr. Yashpal Singh joins the group as postdoctoral scholars. Welcome Yash!

Cameron Gruich receives NSF GRFP award. Congratulations!

Obinna Muoh was awarded Co-op student of the year. Congratulations, Obi!

Dr Abdus Sabuj starts as a postdoctoral researcher. Welcome Sabuj!

Fall 2020

Woodrow Wilson and Richard Famutimi join the group. Welcome Woody and Richard!

Md. Abdus Sabuj successfully defended his PhD thesis. Congratulations, Sabuj!

Summer 2020

Dylan Teas joins the group. Welcome Dylan!

Spring 2020

Varsha Jain defended her thesis successfully. She will be joining OpenEye software as an application scientist. Congratulations, Varsha!

Dr. Masrul Huda starts in the group as postdoctoral researcher. Welcome Masrul!

Fall 2019

Md. Masrul Huda successfully defends his Phd thesis. Congratulations Masrul!

Spring 2019

Dr. Sharmistha Das and Dr. Chandra Shekar joined the group as postdoctoral scholars. Welcome Sharmistha and Chandra!

September 2018

NSF awards state of MS $20 million to establish Center for Emergent Molecular Optoelectronics (CEMOs). This funding provides our research program significant resources over next 5 year to conduct research in optoelectronic materials. https://bit.ly/2MKztDp

May 2018

A week-long hands-on course on computational heterogeneous catalysis at IIT Guwahati (Aug 6-11, 2018). Tutorials will use CP2K. For more information see https://bit.ly/2J6C613

Graduate student Nusrat Jahan joins our group. She received her Bachelor of Engineering degree from BUET. Welcome Nusrat!

Himanshu Goel successfully defended his PhD thesis. Himanshu will join Prof. Alex MacKerell group at U. of Maryland for postdoctoral training. Congratulations, Himanshu!!

March 2018

Rai receives NSF CAREER Award.

Md Shamim Howlader (co-advised by Prof. French) successfully defended his PhD thesis. Shamim will join Mogene LC as a scientist. Congratulations, Shamim!!

August 2017

Rai receives DOE Early Career Award.

April 2017

Anna Taconi receives first place in undergraduate poster competition in the physical sciences and engineering category.

September 2015

A new collaboration established with Mr. Kurus Jamison (Principal, Columbus Middle School) and Prof. Kundu (MSU) to introduce molecular engineering concepts to middle school students (Grades 6-8) at Columbus Middle School.

August 2015

Graduate students Varsha Jain, Abdus Sabuj; undergraduate student Connor Ladner, and high school student Rhet Haily joined the group. Welcome Varsha, Sabuj, Connor, and Rhet!

June 2015

High school student Navin Soloman joins the group. Welcome Navin!

April 2015

Graduate student Shamim Howlader (co-advised with Prof. Todd French) joins the group. Welcome Shamim!

March 2015

Caterina successfully defended her MS thesis, and will join ExxonMobil in Fall 2015. Congratulations Caterina!
We recieved funding from ERDC for developing Monte Carlo software suite and physics based models for vehicular fluids as part of Integrated Virtual Prototyping for Product Engineering and Design project.

January 2015

Peter receives funding for UG research from BCoE. Congratulations, Peter.
REU students Zack Windom and Charles Butler join the group. Welcome Zack and Charles!

December 2014

Several computational resource allocation awards: Argonne Leadership Computing Facility: 5 million SUs, XSEDE Stampede: 1.1 million SUs; NERSC 900K SUs.

July 2014

Neeraj receives NSF-REU supplement. This will provide support for two undergraduate students to gain research experience in the field of molecular modeling
Undergraduate student Peter Alzobaidi joins the group. Welcome Peter!

June 2014

Masrul Huda (starting Fall 2014) awarded BCoE PhD Accelerator Scholarship. Congratulations Masrul!

May 2014

Undergraduate students Alex Morson and Daniel Carrero Bota join the group. Welcome Alex and Daniel!
Neeraj receives Schillig Special Teaching Projects grant

October 2013

XSEDE and NERSC supercomputing start up allocation awarded

August 2013

NSF-UK EPSRC funded collaborative project starts in the group
Graduate students Himanshu, Shanmuga, and Caterina join the group
Neeraj starts teaching Advanced Chemical Engineering Thermodynamics
Neeraj starts at Mississippi State