News & Events

2024

December 16
Farnaz visited the NYU Simons Center for Computational Physical Chemistry and gave a talk on the group's recent Machine Learning-based research on electrically conductive MOFs. Many thanks to Mark Tuckerman for his hospitality and all the faculty and postdocs at the Simons Center for exciting discussions :)

December 13
Congratulations to our amazing PhD students for winning 2 out of 3 outstanding graduate student awards from the CES department at NJIT. Yuliang received the Outstanding Graduate Student Award in Research and Diana received the Outstanding Graduate Student Award in Teaching. Aren't we so happy :)

December 9
Farnaz visited the Chemistry Department at the Cooper Union, NYC, and gave a talk on challenges faced and opportunities arisen in the study of 2D conductive MOFs. It was a great opportunity to interact with the faculties and students of this unique educational atmosphere. Many thanks to Robert Topper for his hospitality :)

November 14
Shakib Theory Group hosted Prof. Victor Batista from Yale University and Yale Quantum Institute at NJIT as the keynote speaker of the third annual CES research day. Victor gave a lecture on the groundbreaking quantum computing algorithm developments and device fabrication at YQI. The CES Research Day event featured poster presentations by the research groups of the department for a crowd of 150 undergraduate/graduate students.

October 19-23 

Farnaz and Yuliang attended the 2024 ACS Southwest Regional Meeting in Waco, TX, where they gave talks on non-adiabatic quantum dynamics method developments as well as developing machine learning potentials for 2D EC MOFs. It was great to catch up with our old member, Dr. Momeni, and his PhD students Omar and Suchona.

October 18
Congratulations to Alfonso for successfully defending his PhD thesis proposal of PFAS adsorption from water using metal-organic frameworks. Good job Alfonso :)

October 11

Farnaz gave a talk at the Physics Department of the Rutgers University, Newark, on incorporating nuclear quantum effects into molecular dynamics simulations using path integral formalism. It was a great opportunity to meet with the faculty and students of this vibrant department. Many thanks to Neepa Maitra and her group for their hospitality :)

August 1

We are very proud of our high school summer student, Camila Nieto, who presented the results of her research during the HSSRI symposium at NJIT. Her research focused on providing a molecular-level insight into the magnetic bi-stability of extended materials.

May 31

We are very grateful to the NSF for recognizing our forward-thinking research idea for imparting electrical conductivity in magnetically bi-stable coordination polymers through the award DMR-2401733. We will combine our ML-guided predictions with the synthetic efforts of our colleague at NJIT, Mark Zhao, to realize a "dream" nano-scale sensor.

May 13
Congratulations to Sandip for being accepted to participate in the highly competitive Libra Workshop and Summer School 2024 that will take place at the University at Buffalo North campus on July 7-13. Way to go Sandip :)

April 1
We are excited to see our software paper focusing on DL_POLY Quantum 2.0 published in the prestigious J. Chem. Phys. Developing DL_POLY Quantum, based on DL_POLY Classic, for inclusion of nuclear quantum effects in large-scale/long-time MD simulations was a long journey that started in 2020. We hope that the wider community of computational chemistry adopts this software in their research. You can download it from our GitHub page.

2023

November 8
Shakib Theory Group is honored to host Thomas F. Miller at NJIT as the keynote speaker of the second annual CES research day. Tom is a former full professor of chemistry at Caltech and the CEO and Co-founder of Iambic Therapeutics, a pioneer of utilizing AI in drug discovery. Tom made the long journey from San Diego, CA, to attend the CES research day. He gave a lecture on the groundbreaking AI discoveries of his start-up, from Basic Science to Implementation and Commercialization, for a crowd of 160 attendees. We are also very proud of Yuliang who eloquently presented the diverse research of Shakib Theory group during the poster session by the faculties and graduate students of the department.

October 1
We welcome our new PhD student, Sandip Bhusal, to the Shakib Theory Group. Sandip will focus on developing exotic non-adiabatic quantum dynamics methods.   

September 20
Big congratulations to Yuliang, our newly-minted PhD candidate, for his 2nd 1st-author paper being accepted in the Journal of Chemical Information and Modeling. Also, congrats to the 2nd author, Dr. Dil Limbu, for his back-to-back papers. We are very grateful to our amazing collaborator, Momeni Research Group at UMKC, for this feat being accomplished :)

September 15
Big congratulations to Dr. Dil Limbu for his paper on Ring Polymer Surface Hopping being accepted at the prestigious Journal of Physical Chemistry Letters :)

July 20

We are very grateful to the NSF for recognizing our research on 2D electrically conductive MOFs through the award CBET 2302617. We will expand our research by utilizing AI/ML tools in design and dicovery of 2D MOFs as cathode materials in lithium-sulfur batteries.

July 17-July 23
Farnaz attended the TSRC workshop on "Quantum Effects in Condensed Phases"  in beautiful Telluride. Don't be fooled by the photos, we spent most of the time on scientific discussions including "Non-Adiabatic Dynamics Simulations in Condensed Phases via Ring Polymer Surface Hopping" ;) 

July 6
Today was a big day for our group. Dr. Zeyu Zhang did an amazing job defending his PhD dissertation thesis on "Data-Driven 2D Material Discovery for Next-Generation Electronics" to become the first PhD graduate from the Shakib Theory Group. We were blessed in the last 4 years working with Dr. Zhang and looking forward to future collaborations :)

June 9
Shakib Group attended the ACS Middle Atlantic Regional Meeting (MARM 2023) in NYC where they presented their research and also introduced the PhD program at the CES department of NJIT to future graduate students.

June 1

Congratulations to Yuliang for successfully defending his PhD proposal on "Data-driven Analysis and Atomistic Simulations of Next-Generation Materials for Energy Conversion and Storage". We were so fortunate that his mom could make the trip from China and join in the celebration. Way to go Yuliang :)

April 30
Farnaz and Pier Champagne held the 2nd annual "Computational Chemistry Workshop: Calculations without Border" for graduate and undergraduate students from NJIT and Rutgers University (Newark). The attendees were provided with lectures and hands-on practices related to electronic structure calculations of molecules and dynamics simulations of condensed-phase systems as well as an online lecture on computational spectroscopy by Prof. Cristina Sissa from the University of Parma, Italy. Both the students and the instructors had a blast :)

April 24

Congratulations to Kyle for successfully defending his Master's thesis on Adsorptive Desulfurization of Petroleum using Metal-Organic Frameworks. We are so excited as this is the first defense in the Shakib theory group, the first of many to come :) We wish Kyle the best and support him in his future endeavors :)

March 22
Farnaz gave an invited talk in the Advanced Materials program of the TMS 2023 Annual Meeting in San Diego, CA.

February 28
We were very excited today to host Prof. Xiang Sun from NYU Shanghai in our group meeting. Xiang presented his work on "Photoinduced Charge Transfer Dynamics in the Condensed Phase". The meeting had to be virtual due to extreme weather conditions in Newark but was very fruitful and exciting with the participation from Neepa Maitra's and Michele Pavanello's groups from Rutgers :) 

February 20

Congratulations to Zeyu for receiving an  excellent award in the "17th Chunhui Cup Oversea Students Innovation and Entrepreneurship Competition in 2022" presented by the Ministry of Education and Ministry of Science and Technology of the People’s Republic of China.

Janyuary 16
Our group is so excited for the EC-MOF datbase paper being accepted for publication at the ACS Applied Materials and Interfaces. It was a great tem effort and took almost one year and a half to come to fruition. Please check out our database at https://ec-mof.njit.edu. We are very proud of Zeyu, Dylan, Yuliang and Dil. Go team :)

2022

November 16
Shakib Theory Group is honored to host the great Omar Farha at NJIT as the keynote speaker of the first annual CES research day. Omar gave a lecture on MOFs, from Basic Science to Implementation and Commercialization, for a crowd of 130 attendees. We are also very proud of Yuliang who has presented his research on ZIFs at the graduate student symposium of this 1-day event and received an Excellence in Research award from the department.

October 30
A great day at the Shakib Theory Group. We have released the first version of our database for electrically conductive metal-organic frameworks, EC-MOF/Phase I database. You are welcome to visualize, browse the properties and download the computationally-ready crystal structures of EC-MOFs for your research. This is thanks to the non-stop efforts of students and postdocs. Thanks Zeyu, Dylan, Yuliang, Dil and Mohammad :)

October 21
Congratulations to Yuliang who is recognized, from a very competitive field, for his excellence in graduate research at the Chemistry and Environmental Science department at NJIT. Yuliang is to give a talk on his research on the first CES research day on November 16, 2022 at NJIT.  

October 2-5
Shakib Theory Group, current and former members, attended the American Chemical Society North East Regional Meeting (NERM) in Rochester, NY, presenting all the exciting research they are conducting on low-dimensional materials for energy conversion, non-adiabatic quantum dynamics method development and new implementations in our DL_POLY Quantum software. We had a blast and discovered that Dino barbecue in Rochester can beat Kansas-City ;)

July 12
Shakib Theory Group held a Summer School on Computational Chemistry and Molecular Dynamics Simulations. High-school students from the Provost's HSSRI program and undergraduate students from the department's BioSmart REU program attended this event where they became familiar with the basic principles of quantum mechanics and carried out hands-on computations/simulations using Gaussian and our very own DL-POLY Quantum software packages.

June 30
Farnaz gives a talk at the Provost's HSSRI program of the Office of Research to introduce high school students to the prowess of computational chemistry and different research direction they can explore in this area.

June 23
Farnaz gives a talk at BioSmart REU program at the CES department to introduce undergraduate students to the basic principles of quantum chemistry and the prowess of computational chemistry.

June 2
Farnaz gave an invited talk in the 2022 Middle Atlantic Regional Meeting (MARM 2022), Trenton, NJ, on "Non-adiabatic dynamics simulations in condensed phases via ring polymer surface hopping". Watch out non-adibatic dynamics community, after a hiatus focusing on materials simulations, WE ARE BACK ;)

 

May 21
End of semester group lunch at Resa Grill to celebrate accomplishments of the group members. Farnaz would like to thank everyone, it is a blessing to have such wonderful people and great scientists in this group :)

 

April 30
Farnaz and Pier Champagne, assistant professor of organic chemistry at the NJIT, organized the very first "Computational Chemistry Workshop: Calculations without Border" for NJIT students, together with the visiting professor Luca Grisanti from the Ruđer Bošković Institute in Croatia. The attendees were provided with lectures and hands-on practices related to electronic structure calculations of molecules as well as dynamics simulations of condensed-phase systems, covering the basics all the way to state-of-the-art applications. With the success of this first edition, it is likely that this celebration of computational chemistry will continue to be offered every year, ensuring that computational tools meet the hands of as many researchers as possible.

 

April 26
Hari is on to a great start in our group. He has been selected for the 2022 National Science Foundation (NSF) BioSMART REU summer program at NJIT where the committee has selected  ten meritorious 2022 cohorts from a very strong pool of applicants for a 10-week of research intensive program. We are proud of Hari :)

April 25
Big congratulations to Zeyu for recieving the Outstanding Graduate Student Award in Research from the CES department at NJIT. He has recieved a certificate and prize money for his research on next-generation materials for energy conversion and storage. Shakib Theory Group is so proud of Zeyu :)

 

April 21
Zeyu and Dylan held the first installment of our lab's "students4students" workshop on materials simulation for a group of graduate and undergradauate students at NJIT. They talked about high-throughput screening materials discovery and taught their peers how to use our in-house structure creation tool (SCP2) app to create their desired 2D metal-organic frameworks. 

 

April 2
Congratulation to Shiana and Dil, their poster won the 1st place award at 15th Annual Undergraduate Research Symposium in William Paterson University of New Jersey. We are so proud :)

 

April 1
We welcome new members to our group. Aldona Malkinska is a new Master student and Hari Ramesh is a new undergraduate student joining our group, we are happy to have them :)

January 26
Farnaz gave an invited talk at the CES department of NJIT where she shared our exciting research on "Structure-Functionality Relationships in Multifunctional 2D Metal-Organic Frameworks in Condensed Phases" with the faculties and students.

January 4
Big congratulations to David, Mohammad and Shaina for their paper being accepted in the prestigious The Journal of Chemical Physics. What a start for 2022 :) In this paper, for the first time, we provide a predictive tool for investigating the photophysical properties of 2D MOFs. The preprint is available on arxive.

2021

November 24
Big congratulations to Zeyu for being awarded the "Excellence in Research" award from the CES department at NJIT in AY 2021-2022. He gave a great talk at the graduate student research seminar before receiving his award. We are very proud of him :)

 

November 19
Big congratulations to Yuliang for passing his qualifying exam. He was brilliant and we are so proud of him :)

November 19
Congratulations to David, Sandra and Mohammad for their Book Chapter on "Downscaling an Open Quantum System: An Atomistic Approach Applied to Photovoltaics" being published in "Green Chemistry and Computational Chemistry".

September 1
We are happy to welcome new members of our group. Dr. Dil Limbu is joining us from the University of Southern Mississippi as a postdoctoral research associate and Dylan Valente is our new Master student. Welcome to both and let's have fun doing some cool science :)

July 27
We are very excited to announce the birth of DL_POLY Quantum version 1.0 developed in Shakib Theory Group. The code is publicly available for download from here with details in our Software page. We would love to hear your feedbacks and suggestions.

June 22
Big congratulations to Zeyu and Yuliang for being accepted in CECAM Summer school on "First-principles simulations of materials with SIESTA" on June 28 - July 2nd, 2021. 

May 17
Congratulations to Zeyu for successfully defending his PhD research proposal, he is a PhD candidate now :)

May 11
Congratulations to Zeyu for his first first-author paper being accepted in ACS Applied Materials & Interfaces. Zeyu is a happy PhD student and Farnaz is a proud mentor :) Congrats to all authors David, Mohammad and Yuliang as well, way to go guys :)

April 26
Congratulations to Dr. Sandra E Brown for accepting a visiting Assistant Professor position at Harvey Mudd College. She will continue collaborating with us in developing Machine Learning potential energy surfaces. 

April 18
Congratulations to Mohammad, Zeyu and David for their paper on the guest-induced band gap opening in 2D MOFs being accepted in APL Materials as a part of 2D Materials special collection.

January 20
Congratulations to Mohammad, Zeyu and David for their paper on stability of layered architecture of 2D MOFs in aqueous solutions being accepted at PCCP. It's inauguration day and we are rolling!!!

January 14
Congratulations to Mohammad and Zeyu for their paper being featured as the front cover of Chem. Commun. Such a great start for 2021.

2020

December 11
Congratulations to Dr. Sandra Brown for her Perspective on proton-coupled electron transfer being accepted in PCCP! Such a great end of year for our group :)

December 1
Our paper on catalytic activity of 2D MOFs is accepted in Chem. Commun. Congrats to Mohammad and Zeyu!

November 24
Congratulations to our amazing students for their work being featured as the cover of Chem. Mater. Here, Yuliang and Zeyu are holding up their cover following CDC guidelines :)

 

October 26
We are so excited to be awarded the Doctoral New Investigator (DNI) grant from the Petroleum Research Fund of American Chemical Society to study the adsorptive desulfurization of petroleum using MOFs.

October 18
Celebrating the first paper in Pandemic Era, 5 miles of rugged hiking in Palisade Park. We had a blast :)

 

October 16
The first paper of Shakib Theory Group is accepted at Chem. Mater. Big congrats to Yuliang, Mohammad, Chen, and Zeyu! Way to go guys!

October 1
A warm welcome to Dr. David Dell'Angelo to our group!

Congrats to Zeyu, Mohammad and Farnaz for their abstracts being accepted as oral presentations in 2020 MRS Fall meeting.

September 11
Shakib group is moving to its permanent lab space.

August 17
Congrats to Zeyu for passing his qualifying exam, he did a fantastic job!

April 06
Congrats to Tiffany Olivera for being admitted to the MSc program at the Chemistry and Environmental Science Department at NJIT. Tiffany will pursue her MSc in Shakib Theory Group starting Fall 2020.

March 14
Congrats to Yuliang Shi for being admitted to the PhD program at the Chemistry and Environmental Science Department at NJIT. Yuliang will pursue his PhD in Shakib Theory Group starting Fall 2020.

March 13
Shakib Theory Group is awarded 1 million SUs (core-hours) computational allocations from Extreme Science and Engineering Discovery Environment (XSEDE) supported by National Science Foundation. Congrats to the whole group!

 

2019

December 24
Shakib Theory Group has its very own logo! What a Christmas present from Arkajit Mandal (PhD student in Huo group).

December 16
Our computational nodes are added to the HPC center of NJIT and ready to run.

December 4
Welcome to Zeyu Zhang, 1st PhD student of our lab!

August 26
What a great day for Farnaz to join the department of Chemistry and Environmental Science at NJIT.