Congratulations to Omar for his new paper, “Predictive Quantum Vibrational Spectra through Active Learning 4G-NNPs”, published in The Journal of Physical Chemistry Letters.
February 28, 2026: Kansas Physical Chemistry Symposium
Our research group represented UMKC at the Kansas Physical Chemistry Symposium at Kansas State University in Manhattan, KS, with 3 talks and 1 poster! Many thanks to Paul, Christine, and Saswata for organizing this wonderful event!
October 31, 2025: New PhD Candidate
Congratulations to Omar for successfully completing his PhD comprehensive exam with flying colors. The group celebrated this milestone with lunch in the plaza!
October 13-14, 2025: 2025 ACS Midwest Regional Meeting
The group had a great time at the 2025 ACS Midwest Regional Meeting at Mizzou. Suchona and Dr. Momeni gave talks on data-driven materials discovery for energy storage and new quantum dynamics methods with Nathan, Omar, and Quadri presenting posters.
September 16, 2025: New Paper in JCP!
Congratulations to Nathan for his paper “Real-Time Dynamics with Bead-Fourier Path Integrals. I. Bead-Fourier CMD” published in The Journal of Chemical Physics.
Congratulations to Quadri for his paper “Elucidating Ion Capture and Transport Mechanisms of Preyssler Anions in Aqueous Solutions Using Biased MACE-Accelerated MD Simulations” published in The Journal of Chemical Physics (Special Issue: Chemical Physics of Ionic Transport in Solvents, Polymers, and Near Interfaces).
June 17, 2025: Celebrating Summer and our group’s achievements with BBQ & Pizza.
June 4, 2025: VISTA Seminars
Mohammad and Nathan give back-to-back invited and contributed talks in the “Virtual International Seminar on Theory Advancement” (VISTA) Seminar 91. Mohammad introduced new developments of real-time path integral methods and their implementations for reliable and practical vibrational spectral simulations. Nathan presented our new real-time bead-Fourier centroid molecular dynamics (BF-CMD) method. See Publications for more details.
May 29, 2025: 55th Midwest Theoretical Chemistry Conference
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: New Invited Software Paper in JPCA!
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 in The Journal of Physical Chemistry A (Special Issue: Quantum Chemistry Software for Molecules and Materials).
January 3, 2025: New Paper in JCP!
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: DL_POLY Quantum 2.1 Released!
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 our invited software paper in The Journal of Physical Chemistry A for more details. Detailed documentation with tutorials is available from https://dlpolydocs.readthedocs.io/en/latest/
November 14, 2024: New Paper in Langmuir!
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: New Paper in Crystal Growth & Design!
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
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: DL_POLY Quantum 2.0 Released!
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.
September 1, 2022: Mohammad Momeni joins UMKC as an Assistant Professor!
