May 7, 2025: Congratulations to Suchona for her paper “Mechanism of Charge Transport in Mixed-Valence 2D Layered Hybrid Organic-Inorganic Bronze Materials” Published in The Journal of Physical Chemistry C.
April 22, 2025: Congratulations to Nathan, Dil, and Omar for their invited software paper, “DL_POLY Quantum 2.1: A Suite of Real-Time Path Integral Methods for the Simulation of Dynamical Properties and Vibrational Spectra” Published as part of The Journal of Physical Chemistry A special issue “Quantum Chemistry Software for Molecules and Materials”.
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Feb. 27-March 1, 2025: Mohammad attends the ACS Regional Meeting Organizers Training in DC.
January 3, 2025: Congratulations to Dil, Nathan, and Omar for their paper, “h-CMD: An Efficient Hybrid Fast Centroid and Quasi-Centroid Molecular Dynamics Method for the Simulation of Vibrational Spectra” published in The Journal of Chemical Physics.
December 23, 2024: Our DL_POLY Quantum 2.1 is released. The new updates include the addition of emerging real-time f-CMD, f-QCMD, and our very own h-CMD path integral methods among other important updates and bug fixes; see the software paper now on arxiv for more details. Detailed documentation with tutorials is available from https://dlpolydocs.readthedocs.io/en/latest/
November 14, 2024: Congratulations to Suchona for her paper, “Fine-tuning Microporosity of Crystalline Vanadomolybdate Frameworks for Selective Adsorptive Separation of Kr from Xe” published in Langmuir.
November 8, 2024: Our group celebrated its recent achievements with lunch at the KC Country Club Plaza!
October 19-23, 2024: We had a wonderful time at the 2024 ACS Southwest Regional Meeting in Waco, TX. The group’s research on our ongoing projects was represented by three talks from Mohammad, Omar, and Suchona.
October 16, 2024: Congratulations to Omar for his paper, “High-Throughput Screening, Crystal Structure Prediction, and Carrier Mobility Calculations of Organic Molecular Semiconductors as Hole Transport Layer Materials in Perovskite Solar Cells” published in Crystal Growth & Design
October 14, 2024: Nathan gives a talk at the 2024 ACS Midwest Regional Meeting in Omaha, NE.
June 17-20, 2024: Mohammad attends the American Conference on Theoretical Chemistry 2024 in Chapel Hill, NC.
April 1, 2024: Congratulations to Nathan and Dil on their DL_POLY Quantum 2.0 software paper, “DL_POLY Quantum 2.0: A Modular General-Purpose Software for Advanced Path Integral Simulations” published in The Journal of Chemical Physics
January 24, 2024: Our DL_POLY Quantum 2.0 software is released; the code is freely available through our GitHub page.
January 02, 2024: Quadri Olakunle Adewuyi joins our research group as a new PhD student. WELCOME Quadri!
December 19, 2023: The group celebrated a fantastic 2023 year with lunch at the Plaza!
November 30, 2023: Mohammad visits the Physics, Astronomy & Materials Science Department at the Missouri State University in Springfield, MO. He presented the group’s latest research efforts on computational materials and method/software development fronts in the form of an invited departmental seminar. Thank you, Prof. Besara, for organizing this visit!
October 19-20, 2023: Mohammad attends the 2023 American Chemical Society Joint Midwest & Great Lakes Regional Meeting in St. Charles, MO. He presided over the “Theor/Comp Chem B: Applications in Chemistry and Catalysis” afternoon session on October 19 and gave an invited talk in the “Beyond the Boundaries of Computational Chemistry and Catalysis” session on October 20. It was great fun to attend and strike up new friendships. Thank you, Prof. Mironenko, for organizing!
October 9, 2023: Our collaborative work on structural and dynamical properties of confined vs. surface water in the prototypical ZIF-8 material is published in J. Chem. Info. Model. Here, all-atom simulations were performed using our DL_POLY Quantum code to provide a molecular-level understanding of water nucleation and growth at the interior/exterior interfaces with ZIF-8, elucidating the effects of particle shape and the presence of open-metal sites!
June 9, 2023: Our first group outing celebrating the start of summer!
June 1, 2023: Dr. Nathan London joins the group as a postdoctoral scholar. Welcome Nathan!
May 22, 2023: Mohammad attends the 2023 NSF Chemistry Early Career Investigator Workshop on May 22-23, 2023, at the Embassy Suites Alexandria, VA. Thank you, Profs. Corinna Schindler and Osvaldo Gutierrez, for organizing!
May 9, 2023: Congratulations to Omar and Suchona for being accepted to the third round of the NSF-supported CyberTraining Summer School and Workshop on the Excited States and Nonadiabatic Dynamics in Materials, which will be held in person at the University at Buffalo campus, June 11-23, 2023. Thank you, Prof. Alexey Akimov, for organizing!
April 29, 2023: Mohammad attends the Missouri Inorganic Day 2023 at Missouri S&T in ROLLA, MO, and gives an invited talk. Thank you, Profs. Manashi Nath and Amitava Choudhury, for organizing!
April 25, 2023: MD Omar Faruque and Suchona Akter officially join our research group as PhD students. WELCOME both!
March 21, 2023: Mohammad gives an invited talk in the Advanced Materials program of the TMS 2023 Annual Meeting in San Diego, CA.
February 7, 2023: Our collaborative paper on in-silico high-throughput design and discovery of low-dimensional MOFs is published in ACS Applied Materials & Interfaces. You can browse all 1,057 2D bulk and mono-layer crystal structures of the studied MOFs and examine their tabulated properties using the exclusive EC-MOF web interface developed as part of this massive project!
October 21, 2022: Mohammad presides over the morning session and gives a talk in the afternoon session of the Computational Methods and Applications of the American Chemical Society Midwest Regional Meeting in Iowa City, IA. It was great fun to both meet long-time colleagues and friends as well as strike new friendships.
October 4, 2022: Mohammad gives a talk in the Quantum Dynamics and Light-Matter Interactions session of the American Chemical Society North East Regional Meeting in Rochester, NY, where he shares our latest developments in DL_POLY Quantum with students and peers.
September 27, 2022: Mohammad gives a seminar to the Chemistry Graduate Students at UMKC, introducing his group’s research activities on multiple fronts of Theoretical Chemistry and Materials Sciences and Software Development.
September 14, 2022: Mohammad gives an invited departmental seminar at KU Lawrence as part of the DyMERS seminar series, where he shares our exciting research on “Computer Simulation of Low-Dimensional Nanoporous Materials in Condensed Phases” with the faculties and students.