Developing New Accurate and Efficient Quantum Dynamics Methods for Atomistic Vibrational Spectroscopy

  • h-CMD: An Efficient Hybrid Fast Centroid and Quasi-Centroid Molecular Dynamics Method for the Simulation of Vibrational Spectra, Limbu, D. K.; London, N.; Faruque, M. O.; Momeni, M. R.* J. Chem. Phys. 2025, 162, 014111 (Open Access).

Software Development for Quantum Dynamics and Vibrational Spectroscopy

  • DL_POLY Quantum 2.1 software: A suite of real-time path integral methods for the simulation of dynamical properties and vibrational spectra, London, N.; Limbu, D. K.; Faruque, M. O.; Shakib, F. A.* Momeni, M. R.* https://arxiv.org/abs/2412.17216.
  • DL_POLY Quantum 2.0: A Modular General-Purpose Software for Advanced Path Integral Simulations, London, N.; Limbu, D. K.; Momeni, M. R.*; Shakib, F. A.* J. Chem. Phys. 2024, 160, 132501 (preprint).

Quantum Dynamics and Vibrational Spectral Simulations of Materials Interfaces

  • DL_POLY Quantum 2.1 software: A suite of real-time path integral methods for the simulation of dynamical properties and vibrational spectra, London, N.; Limbu, D. K.; Faruque, M. O.; Shakib, F. A.* Momeni, M. R.* https://arxiv.org/abs/2412.17216.
  • Effects of Defects and Presence of Open-Metal Sites on the Structure and Dynamics of Water in Hydrophobic Zeolitic Imidazolate Frameworks, Shi, Y.; Limbu, D. K.; Zhang, Z.; Momeni, M. R.*; Shakib, F. A.* J. Chem. Info. Model. 2023, 63, 7097-7106.
  • Water Induced Structural Transformations in Flexible Two-Dimensional Layered Conductive Metal–Organic Frameworks, Shi, Y.; Momeni, M. R.*; Yen-Jui, C.; Limbu, D. K.; Zhang, Z.; Shakib, F. A.* Chem. Mater. 2022, 34, 7730-7740.
  • Gauging van der Waals Interactions in Aqueous Solutions of 2D MOFs: When Water Likes Organic Linkers More than Open-metal Sites, Momeni, M. R.*; Zhang, Z.; Dell’Angelo, D.; Shakib, F. A.* Phys. Chem. Chem. Phys. 2021, 23, 3135-3143.

Nanoporous Materials Design & Discovery for Challenging Adsorptive Separation Applications

  • Fine-tuning Microporosity of Crystalline Vanadomolybdate Frameworks for Selective Adsorptive Separation of Kr from Xe, Akter, S.; Li, Y.; Kim, M.; Faruque, M. O.; Peng, Z.;* Thallapally, P. K.;* Momeni, M. R.* Langmuir 2024, 40, 24934-24944 (preprint).
  • In Silico High-Throughput Design and Prediction of Structural and Electronic Properties of Low-Dimensional Metal–Organic Frameworks, Zhang, Z.; Valente, D.; Shi, Y.; Limbu, D. K.; Momeni, M. R.*; Shakib, F. A.* ACS Appl. Mater. Interfaces, 2023, 15, 9494-9507 (preprint).
  • Tuning Electronic Properties of Conductive 2D Layered MOFs via Host-Guest Interactions: Dioxygen As An Electroactive Chemical Stimuli, Momeni, M. R.*; Zhang, Z.; Dell’Angelo, D.; Shakib, F. A.* APL Mater. 2021, 9, 051109. (Special Topic on “2D Materials Chemistry”, Open Access)

Design and Discovery of New Semiconductor Materials for Electronics and Optics

  • High-Throughput Screening, Crystal Structure Prediction, and Carrier Mobility Calculations of Organic Molecular Semiconductors as Hole Transport Layer Materials in Perovskite Solar Cells, Faruque, M. O.; Akter, S.; Limbu, D. K.; Kilway, K. V.; Peng, Z.;* Momeni, M. R.* Cryst. Growth Des. 2024, 24, 8950-8960, (preprint).
  • Modeling Energy Transfer and Absorption Spectra in Layered Metal-Organic Frameworks based on a Frenkel-Holstein Hamiltonian, Dell’Angelo, D.*; Momeni, M. R.; Pearson, S.; Shakib, F.A.* J. Chem. Phys. 2022, 156, 044109 (Special Issue on “Transport of charge and energy in low-dimensional materials”)
  • Metal–to–Semiconductor Transition in Two-dimensional Metal-Organic Frameworks: An Ab Initio Dynamics Perspective, Zhang, Z.; Dell’Angelo, D.*; Momeni, M. R.*; Shi, Y.; Shakib, F. A.* ACS Appl. Mater. Interfaces, 2021, 13, 25270-25279.

Electrocatalysis and Surface Science

  • Deterministic Role of Structural Flexibility on Catalytic Activity of Conductive 2D Layered Metal-Organic Frameworks, Momeni, M. R.*; Zhang, Z.; Shakib, F. A.* Chem. Commun. 2021, 57, 315–318. (Front Cover)
  • Halogen Bonding in UiO-66 Frameworks Promotes Superior Chemical Warfare Agent Simulant Degradation, Kalaj, M.; Momeni, M. R.; Bentz, K. C.; Barcus, K. S.; Palomba, J. M.; Paesani, F.; Cohen, S. M.* Chem. Commun. 2019, 55, 3481-3484.
  • Dual Role of Water in Heterogeneous Catalytic Hydrolysis of Sarin by Zirconium-based Metal-organic Frameworks, Momeni, M. R.*; Cramer, C. J. ACS Appl. Mater. Interfaces 2018, 10, 18435-18439.
  • Structural Characterization of Pristine and Defected [Zr12(μ3‐O)8(μ3‐OH)8(μ2‐OH)6]18+ Double-Node Metal-organic Framework and Predicted Applications for Single-Site Catalytic Hydrolysis of Sarin, Momeni, M. R.*; Cramer, C. J. Chem. Mater. 2018, 30, 4432-4439.
  • Computational Screening of Roles of Defects and Metal Substitution on Reactivity of Different Single-vs Double-Node Metal–Organic Frameworks for Sarin Decomposition, Momeni, M. R.*; Cramer, C. J. J. Phys. Chem. C 2019, 123, 15157-15165.
  • Tuning the Properties of Metal-Organic Framework Nodes as Supports of Single-Site Iridium Catalysts: Node Modification by Atomic Layer Deposition of Aluminium, Yang, D.; Momeni, M. R.; Demir, H.; Pahls, D. R.; Rimoldi, M.; Wang, T. C.; Farha, O. K.; Hupp, J. T.; Cramer C. J.; Gates, B. C.*; Gagliardi, L.* Faraday Discuss. 2017, 201, 195-206. (Part of the themed collection: New Directions in Porous Crystalline Materials).