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*(corresponding authors)

After Joining UMKC

2026

(11) Predictive Quantum Vibrational Spectra through Active Learning 4G-NNPs, Faruque, M. O.; Limbu, Dil K.; London, N.; Momeni, M. R.* J. Phys. Chem. Lett. 2026, DOI: 10.1021/acs.jpclett.5c03765 (Open Access).

(10) Synthesis and Characterization of Metal-Free Preyssler Anions [(H₃O⁺)₂@P₅W₃₀O₁₁₀]¹³⁻, [(H₃O⁺)(H₂O)@P₅W₃₀O₁₁₀]¹⁴⁻ and [(H₂O)₂@P₅W₃₀O₁₁₀]¹⁵⁻ with Controllable Stepwise (De)protonation in Their Internal Cavities, Li, Y.; Tushar, S. R.; Tasnim, N.; Adewuyi, Q. O.; Akter, S.; Faruque, M. O.; Hosen, M. A.; Wang, F.*; Thallapally, P. K.*; Momeni, M. R.*; Peng, Z.* Submitted.

2025

(9) Real-Time Dynamics with Bead-Fourier Path Integrals. II. Bead-Fourier RPMD, London, N.; Momeni, M. R.* Submitted (Preprint).

(8) Real-Time Dynamics with Bead-Fourier Path Integrals. I. Bead-Fourier CMD, London, N.; Momeni, M. R.* J. Chem. Phys. 2025, 163, 144123 (Preprint).

(7) 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).

(6) Elucidating Ion Capture and Transport Mechanisms of Preyssler Anions in Aqueous Solutions Using Biased MACE-Accelerated MD Simulations, Adewuyi, Q. O.; Akter, S.; Faruque, M. O.; Limbu, D. K.; Peng, Z.*; Thallapally, P. K.*; Momeni, M. R.* J. Chem. Phys.2025, 163, 064502 (Special Collection: Chemical Physics of Ionic Transport in Solvents, Polymers, and Near Interfaces) (Preprint).

(4) Mechanism of Charge Transport in Mixed-Valence 2D Layered Hybrid Organic-Inorganic Bronze Materials, Akter, S.; Momeni, M. R.* J. Phys. Chem. C 2025, 129, 9518-9528 (Preprint).

(5) DL_POLY Quantum 2.1: 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.* J. Phys. Chem. A 2025, 129, 4015-4028. (Invited, Special Issue: Quantum Chemistry Software for Molecules and Materials) (Preprint).

2024

(3) 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).

(2) 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).

(1) 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).

Prior to Joining UMKC

2023

(50) 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.

(49) 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).

2022

(48) 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.

(47) 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 Topic: Transport of Charge and Energy in Low-Dimensional Materials)

2021

(46) 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.

(45) Dell’Angelo, D.; Brown, S.E.; Momeni, M.R.; Shakib, F.A. “Downscaling an open quantum system: an atomistic approach applied to photovoltaics“. In Green Chemistry and Computational Chemistry, 1st ed; Mammino, L; Elsevier, 2021, pp 147-181.

(44) 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: 2D Materials Chemistry) (Open Access)

(43) 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)

(42) 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.

2019

(41)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.

(40)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.

2018

(39) 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.

(38)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.

(37)Density Functional Modeling of Ligand Effects on Electronic Structure and C-H Bond Activation Activity of Copper(III)-Hydroxide Compounds, Dereli, B.^†; Momeni, M. R.^†; Cramer, C. J.* Inorg. Chem. 2018, 57, 9807-9813.

2017

(36)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).

2016

(35)Intramolecular Singlet Fission in Quinoidal Bi- and Tetrathiophenes: A Comparative Study of Low-Lying Excited Electronic States and Potential Energy Surfaces, Momeni, M. R.* J. Chem. Theory Comput. 2016, 12, 5067-5075.

(34)A Local CC2 and TDA-DFT Double Hybrid Study on BODIPY/aza-BODIPY Dimers As Heavy Atom Free Triplet Photosensitizers for Photodynamic Therapy Applications, Momeni, M. R.; Brown, A.* J. Phys. Chem. A 2016, 120, 2550-2560.

(33)Toward Unsaturated Stannylenes Y₂Z=Sn: and Related Compounds with Triplet Electronic Ground States, Bundhun, A.; Momeni, M. R.; Shakib, F. A.; Ramasami, P.; Gaspar P. P.; Schaefer III, H. F. RSC Adv. 2016, 6, 53749-53759.

2015

(32)Why Do TD-DFT Excitation Energies of BODIPY/aza-BODIPY Families Largely Deviate from Experiment? Answers from Electron Correlated and Multi-reference Methods, Momeni, M. R.; Brown, A.* J. Chem. Theory Comput. 2015, 11, 2619-2632.

(31)Interplay of Donor-acceptor Interactions in Stabilizing Boron Nitride Compounds: Insights from Theory, Momeni, M. R.; Shulman, L.; Rivard, E.; Brown, A.* Phys. Chem. Chem. Phys. 2015, 17, 16525-16535, (Open Access).

2014

(30)Accessing Zinc Monohydride Cations via Coordinative Interactions, Lummis, P. A.; Momeni, M. R.; Lui, M. W.; McDonald, R.; Ferguson, M. J.; Brown, A.; Rivard, E.* Angew. Chem. Int. Ed. 2014, 53, 9347-9351.

2013

(29)Controlled Growth of Dichlorogermanium Oligomers from Lewis Basic Hosts, Al-Rafia, S. M. I.; Momeni, M. R.; McDonald, R.; Fergsuson, M. J.; Brown, A.; Rivard, E.* Angew. Chem. Int. Ed. 2013, 125, 6518-6523 (VIP Article, Inside Front Cover).

(28)Carbene-bound Borane and Silane Adducts: A Comprehensive DFT Study on Their Stability and Propensity for Hydride-Mediated Ring Expansion, Momeni, M. R.; Rivard, E.; Brown, A.* Organometallics 2013, 32, 6201-6208.

(27)Stable Complexes of Parent Digermene: An Inorganic Analogue of Ethylene, Al-Rafia, S. M. I.; Momeni, M. R.; Ferguson, M. J.; McDonald, R.; Brown, A.; Rivard, E.* Organometallics 2013, 32, 6658-6665. (Invited Article: Special Topic: Applications of Electrophilic Main Group Organometallic Molecules)

(26)Theoretical Study of Highly Doped Heterofullerene Derivatives from the D_6h Symmetry C₃₆ Cage, Naderi, F.; Momeni, M. R.; Shakib, F.A.* J. Theor. Comput. Chem. 2013, 12, 1350067.

(25) Estimating the Stability and Reactivity of Acyclic and Cyclic Mono-heteroatom Substituted Germylenes: A Density Functional Theory Investigation, Sojudi, A.; Shakib, F. A.; Momeni, M. R.*; Imani, M.; Shojaee, S. Comput. Theor. Chem. 2013, 1009, 81.

2012

(24) Beyond Conventional N-heterocyclic Silylenes: A Density Functional Approach toward Structural Features and Catalytic Applications, Momeni, M. R.*; Shakib, F. A. Comput. Theor. Chem., 2012, 985, 62.

(23) A DFT Study on the Structural and Electronic Properties of T_d and C₂ Symmetry C₂₄X₄ and C₂₂X₆ Heterofullerenes (X = B, Al, N, and P), Poursalemi, F.; Azarsa, A.; Momeni, M. R.*; Shakib, F. A. Comput. Theor. Chem. 2012, 994, 14.

(22) Theoretical Study of Highly Doped Heterofullerenes Evolved from the Smallest Fullerene Cage, Naderi, F.; Momeni, M. R.; Shakib, F. A. Struct. Chem. 2012, 23, 1503.

2011

(21) [n]Imperilenes: Stacked [n]Trannulenes Separated by Planar Cycloalkane Rings, Shakib, F. A.; Momeni, M. R.; Wu, J. I.; Schleyer, P. v. R.; Azizi, Z.; Ghambarian M. Org. Lett, 2011, 13, 3600.

(20) Theoretical Description of Triplet Silylenes Evolved from H₂Si=Si, Momeni, M. R.; Shakib, F. A.* Organometallics, 2011, 30, 5027.

(19) New Generation of Dialkylsilylenes with Stabilities Comparable to Diaminosilylenes: A Theoretical Study, Momeni, M. R.; Shakib, F. A.*; Azizi, Z. J. Phys. Chem. A, 2011, 115, 10550.

(18) Effects of α-Cyclopropyl on Heterocyclic Carbenes Stability at DFT, Kassaee, M. Z.*; Momeni, M. R.; Najafi, Z.; Shakib, F. A.; Zandi, H. J. Phys. Org. Chem., 2011, 24, 1022.

(17) Stable Silylenes with Acyclic, Cyclic, and Unsaturated Cyclic Structures: Effects of Heteroatoms and Cyclopropyl α-Substituents at DFT, Kassaee, M. Z.*; Najafi, Z.; Shakib, F. A.; Momeni, M. R. J. Organomet. Chem., 2011, 696, 2059.

(16) From Acyclic Dialkylcarbene to the Unsaturated Cyclic Heteroatom Substituted Ones: A Survey of Stability, Kassaee, M. Z.*; Ghambarian, M.; Shakib, F. A.; Momeni, M. R. J. Phys. Org. Chem., 2011, 24, 351.

(15) Stable α-Heteroatom-Free Dialkylcarbenes: A DFT Study, Kassaee, M. Z.*; Momeni, M. R. Struct. Chem., 2011, 22, 141.

(14) Isolation: A Strategy for Obtaining Highly Doped Heterofullerenes, Shakib, F. A.*; Momeni, M. R. Chem. Phys. Lett, 2011, 514, 321.

(13) Density Functional Investigation of Metal Encapsulated X@C₁₂Si₈ Heterofullerene (X = Li⁺, Na⁺, K⁺, Be²⁺, Mg²⁺, Ca²⁺, Al³⁺, Ga³⁺), Shakib, F. A.*; Momeni M. R. Physica B: Condensed Matter, 2011, 406, 1471.

(12)Monoheteroatom Substituted Six-membered Carbenes: A Computational Survey of Stability and Reactivity, Momeni, M. R.; Shakib, F. A.* Comput. Theor. Chem., 2011, 965, 101.

2010

(11) Carbenes with Reduced Heteroatom Stabilization: A Computational Approach, Kassaee, M. Z.*; Shakib, F. A.; Momeni, M. R.; Ghambarian, M.; Musavi, S. M. J. Org. Chem., 2010, 75, 2539.

(10) Pyridine Derived N-heterocyclic Germylenes: A Density Functional Perspective, Kassaee, M. Z.*; Momeni, M. R.; Shakib, F. A.; Ghambarian, M. J. Organomet. Chem., 2010, 695, 760.

(9) Stable C_20-nSi_n Heterofullerenes (n ≤ 8): A DFT Approach, Momeni, M. R.; Shakib, F. A.* Chem. Phys. Lett., 2010, 492, 137.

(8) Novel α-Spirocyclic (Alkyl)(Amino)Carbenes at the Theoretical Crossroad of Flexibility and Rigidity, Kassaee, M. Z.*; Momeni, M. R.; Shakib, F. A.; Ghambarian, M.; Musavi, S. M. Struct. Chem., 2010, 21, 593.

2009

(7)A DFT Study on Pyridine-derived N-heterocyclic Carbenes, Kassaee, M. Z.*; Shakib, F. A.; Momeni, M. R.; Ghambarian, M.; Musavi, S. M. Tetrahedron, 2009, 65, 10093.

(6)Toward Stable N-heterocyclic Silylenes at Theoretical Levels, Kassaee, M. Z.*; Zandi, H.; Momeni, M. R.; Shakib, F. A.; Ghambarian, M. J. Mol. Struc.: THEOCHEM, 2009, 913, 16.

(5)A Theoretical Investigation into Dimethylcarbene and its Diamino and Diphosphino Analogs: Effects of Cyclization and Unsaturation on the Stability and Multiplicity, Kassaee, M. Z.*; Ghambarian, M.; Musavi, S. M.; Shakib, F. A.; Momeni, M. R. J. Phys. Org. Chem., 2009, 22, 919.

(4)Effects of Fused Benzene Rings on Tautomerizations and Inversions of Benzo, Azabenzo, and Oxabenzocycloheptatrienes at Theoretical Levels, Kassaee, M. Z.*; Momeni, M. R.; Shakib, F. A.; Ghambarian, M.; Musavi, S. M. Struct. Chem., 2009, 20, 517.

(3)A Novel Triplet Germylene F₃C-Ge-Ge≡Ge-H at Theoretical Levels, Kassaee, M. Z.*; Buazar, F.; Soleimani-Amiri, S.; Momeni, M. R. J. Mol. Struc.: THEOCHEM, 2009, 899, 46.

(2)Silabenzene through Divalent Precursors at Theoretical Levels, Kassaee, M. Z.*; Shakib, F. A.; Momeni, M. R.; Ghambarian, M.; Musavi, S. M. Monatshefte fur Chemie-Chemical Monthly, 2009, 140, 33.

2008

(1)How Steric Effects Favor Thiepins over their Benzene Sulfide Tautomers at Theoretical Levels?, Kassaee, M. Z.*; Musavi, S. M.; Momeni, M. R.; Shakib, F. A.; Ghambarian, M. J. Mol. Struc.: THEOCHEM, 2008, 861, 117.