Mohsen Doust Mohammadi

Publications

1. Electronic properties and electrical mobilities of cationic silver hydride clusters
   Physical Chemistry Chemical Physics (2026)
   DOI: 10.1039/D5CP04890G
2. Ti functionalized cycloparaphenylene and its derivatives for hydrogen storage: A density functional theory approach
   International Journal of Hydrogen Energy (2025)
   DOI: 10.1016/j.ijhydene.2025.151167
3. Active Learning of Atomic Size Gas/Solid Potential Energy Surfaces via Physics Aware Models
   Journal of Chemical Information and Modeling (2025)
   DOI: 10.1021/acs.jcim.5c01193
4. Reactivity of B12N12 Nanocage Toward Nitrosyl Halides: Adsorption of NOF, NOCl, and NOBr using DFT Framework
   Inorganica Chimica Acta (2025)
   DOI: 10.1016/j.ica.2025.122772
5. Computational Insights into Li Cluster-Based Gas
   Journal of Molecular Graphics and Modelling (2025)
   DOI: 10.1016/j.jmgm.2025.109128
6. A Density Functional Theory Investigation of the Adsorption of CH4, CO, CO2, H2, H2O, N2, NH3, NO, and NO2 on Mg20 and Mg19Zn Clusters
   Computational and Theoretical Chemistry (2025)
   DOI: 10.1016/j.comptc.2025.115227
7. Intermolecular Interaction of Al8O12 Oxymetallic Clusters in the Detection of Atmospheric Pollutants: A DFT Exploration of CO, CO2, H2, N2, NO, NO2, O2, and SO2 Binding Mechanisms
   RSC Advances (2025)
   DOI: 10.1039/d4ra07985j
8. DFT-based comparative study of Li-decorated organic (C24), inorganic (B12N12), and hybrid nanocages for Cl2, COCl2, H2S, and NH3 sensing
   Materials Today Chemistry (2025)
   DOI: 10.1016/j.mtchem.2025.102613
9. Li-Doped C20 nanocage and its derivatives for gas sensing application: A Density Functional Theory study
   Talanta Open (2025)
   DOI: 10.1016/j.talo.2025.100408
10. Modelling Gas Adsorption onto Al12(Zn)N12 Surfaces: A Theoretical Study of CH4, CO, CO2, H2O, N2, NH3, NO, NO2, O2, and SO2 Interactions
    Computational and Theoretical Chemistry (2024)
    DOI: 10.1016/j.comptc.2024.115063
11. Ti doped [1,1,1,1] paracyclophane and its derivatives for hydrogen storage: A Computational Insight
    International Journal of Hydrogen Energy (2024)
    DOI: 10.1016/j.ijhydene.2024.09.398
12. Adsorption Mechanism of CO, CO2, NO, NO2, and SO2 gases onto AlNNT(m,n)k, (m = 5, 7; n = 0, 5, 7; k = 3--9)
    Materials Science in Semiconductor Processing (2024)
    DOI: 10.1016/j.mssp.2024.108973
13. Interaction of CO, CO2, CSO, H2O, N2O, NO, NO2, O2, ONH, and SO2 gases onto BNNT(m,n)x, (m = 3, 5, 7; n = 0, 3, 5, 7; x = 3--9)
    Journal of Molecular Modeling (2024)
    DOI: 10.1007/s00894-024-06252-0
14. Assessing the efficacy of aluminum metal clusters Al13 and Al15 in mitigating NO2 and SO2 pollutants: a DFT investigation
    RSC Advances (2024)
    DOI: 10.1039/d4ra00708e
15. Exploring the Binding Characteristics of Phosphomolybdic Acid with CH3X (X= F, Cl, and Br) via DFT Calculations
    Journal of Cluster Science (2024)
    DOI: 10.1007/s10876-024-02617-w
16. Electronic properties and collision cross sections of AgOkHm± (k, m = 1--4) aerosol ionic clusters
    Physical Chemistry Chemical Physics (2024)
    DOI: 10.1039/D3CP05499C
17. Li-decorated B12C6N6 hybrid nanocage for sensing Cl2, COCl2, H2S and NH3 gas molecules
    Colloids and Surfaces A: Physicochemical and Engineering Aspects (2024)
    DOI: 10.1016/j.colsurfa.2024.134641
18. Determining the Binding Mechanism of B12N12(Zn) with CH4, CO, CO2, H2O, N2, NH3, NO, NO2, O2, and SO2 Gases
    Microporous and Mesoporous Materials (2024)
    DOI: 10.1016/j.micromeso.2024.113289
19. Enhancing Photovoltaic Materials: DFT Insights into Structural Modification of Benzo[1,2-b:4,5-b']dithiophene unit (BDT)-based Molecule
    Computational and Theoretical Chemistry (2024)
    DOI: 10.1016/j.comptc.2023.114431
20. Molecular engineering of BTO for superior photovoltaic efficiency: A DFT exploration
    Materials Chemistry and Physics (2023)
    DOI: 10.1016/j.matchemphys.2023.128866
21. Lowest Electronic States of Neutral and Ionic LiN
    International Journal of Quantum Chemistry (2023)
    DOI: 10.1002/qua.27288
22. Understanding the adsorption behavior of C2H3Cl on pristine, Al-, and Ga-doped boron nitride nanosheets
    Computational and Theoretical Chemistry (2023)
    DOI: 10.1016/j.comptc.2023.114318
23. Computational investigation of intermolecular interactions between Polyoxometalate compound and CX2O (X= H, F, Cl, and Br)
    ChemistrySelect (2023)
    DOI: 10.1002/slct.202300504
24. Evaluating the Detection Potential of C59X Fullerenes (X = C, Si, Ge, B, Al, Ga, N, P, and As) for H2SiCl2 Molecule
    Journal of Molecular Liquids (2023)
    DOI: 10.1016/j.molliq.2023.122621
25. Increasing the Photovoltaic Power of the Organic Solar Cells by Structural Modification of the R-P2F-Based Materials
    Journal of Molecular Modeling (2023)
    DOI: 10.1007/s00894-023-05652-y
26. Advancing Optoelectronic Performance of Organic Solar Cells: Computational Modeling of Non-Fullerene Donor Based on End-Capped Triphenyldiamine (TPDA) Molecules
    Computational and Theoretical Chemistry (2023)
    DOI: 10.1016/j.comptc.2023.114201
27. Adsorption of Air Pollutants onto Silver and Gold Atomic Clusters: DFT and PNO-LCCSD-F12 Calculations
    RSC Advances (2023)
    DOI: 10.1039/D3RA01717F
28. Gas-phase interaction of CO, CO2, H2S, NH3, NO, NO2, and SO2 with Zn12O12 and Zn24 atomic clusters
    ACS Omega (2023)
    DOI: 10.1021/acsomega.3c01177
29. Hexachlorobenzene (HCB) adsorption onto the surfaces of C60, C59Si, and C59Ge: Insight from DFT, QTAIM, and NCI
    Chemical Physics Impact (2023)
    DOI: 10.1016/j.chphi.2023.100234
30. Endohedral doping of Ca12O12-X (X = Zn, Cd, and Hg) as hydrogen storage materials
    International Journal of Hydrogen Energy (2023)
    DOI: 10.1016/j.ijhydene.2023.04.152
31. Adsorption of proteinogenic amino acid on Al- and C-doped boron nitride nanotube (BNNT)
    Vietnam Journal of Chemistry (2023)
    DOI: 10.1002/vjch.202200197
32. Interaction of 5-Fluorouracil on the Surfaces of Pristine and Functionalized Ca12O12 Nanocages: An Intuition from DFT
    ACS Omega (2023)
    DOI: 10.1016/j.mseb.2023.116392
33. Effect of Cu doping on structural, electronic and thermoelectric properties of double perovskite Cs2NaVCl6
    Computational Condensed Matter (2023)
    DOI: 10.1016/j.cocom.2023.e00803
34. Design of new bithieno thiophene (BTTI) central core-based small molecules as efficient hole transport materials for perovskite solar cells and donor materials for organic solar cells
    Materials Science & Engineering B (2023)
    DOI: 10.1016/j.mseb.2023.116392
35. Theoretical study of the interaction of trimethylamine with aluminium nitride nanotube and gallium-doped aluminium nitride nanotube
    Bulletin of Materials Science (2023)
    DOI: 10.1007/s12034-022-02870-7
36. High-performance non-fullerene acceptor-analogues designed from dithienothiophen[3,2-b]-pyrrolobenzothiadiazole (TPBT) donor materials
    Journal of Molecular Modeling (2023)
    DOI: 10.1007/s00894-022-05435-x
37. Theoretical investigation of intermolecular interactions between CNT, SiCNT and SiCGeNT nanomaterials with vinyl chloride molecule: A DFT, NBO, NCI, and QTAIM study
    Diamond and Related Materials (2023)
    DOI: 10.1016/j.diamond.2022.109602
38. Halides (Cl, F, and Br) encapsulated Ga12As12 nanocages used to improve the cell voltage for enhanced battery performance
    Journal of Physics and Chemistry of Solids (2022)
    DOI: 10.1016/j.jpcs.2022.111174
39. Adsorbing CNCl on pristine, C-, and Al-doped boron nitride nanotubes: A density functional theory study
    Computational and Theoretical Chemistry (2023)
    DOI: 10.1016/j.comptc.2022.113980
40. Intermolecular Interactions between Nitrosourea and Polyoxometalate compounds
    ChemistrySelect (2022)
    DOI: 10.1002/slct.202202535
41. Bromochlorodifluoromethane interaction with pristine and doped BN nanosheets: A DFT study
    Journal of Environmental Chemical Engineering (2022)
    DOI: 10.1016/j.jece.2022.108367
42. Trapping of CO, CO2, H2S, NH3, NO, NO2, and SO2 by Polyoxometalate compound
    Computational and Theoretical Chemistry (2022)
    DOI: 10.1016/j.comptc.2022.113826
43. Silicon Carbide Based Nanotubes as a Sensing Material for Gaseous H2SiCl2
    Silicon (2022)
    DOI: 10.1007/s12633-022-02010-0
44. Experimental Measurements of Densities and Viscosities of Binary and Ternary Mixtures of Benzene, Cyclohexane, and N,N-Dimethylacetamide at 298.15 K and 87 kPa
    Journal of Solution Chemistry (2022)
    DOI: 10.1007/s10953-022-01171-1
45. 2D Boron Nitride Material as a sensor for H2SiCl2
    Computational and Theoretical Chemistry (2022)
    DOI: 10.1016/j.comptc.2022.113742
46. Interaction of the Serine Amino Acid with BNNT, BNAlNT, and BC2NNT
    Arabian Journal for Science and Engineering (2022)
    DOI: 10.1007/s13369-022-06916-0
47. Interaction of Fluorouracil drug with boron nitride nanotube, Al doped boron nitride nanotube and BC2N nanotube
    Computational and Theoretical Chemistry (2022)
    DOI: 10.1016/j.comptc.2022.113699
48. Weak intermolecular interactions of cysteine on BNNT, BNAlNT and BC2NNT: a DFT investigation
    Bulletin of Materials Science (2022)
    DOI: 10.1007/s12034-021-02611-2
49. Interaction of halomethane CH3Z (Z = F, Cl, Br) with X12Y12 (X = B, Al, Ga & Y = N, P, As) nanocages
    Computational and Theoretical Chemistry (2022)
    DOI: 10.1016/j.comptc.2021.113544
50. A comprehensive investigation of the intermolecular interactions between CH2N2 and X12Y12 (X = B, Al, Ga; Y = N, P, As) nanocages
    Canadian Journal of Chemistry (2021)
    DOI: 10.1139/cjc-2020-0473
51. Ab initio investigation for the adsorption of acrolein onto the surface of C60, C59Si, and C59Ge: NBO, QTAIM, and NCI analyses
    Structural Chemistry (2021)
    DOI: 10.1007/s11224-021-01847-2
52. Adsorption of 1-chloro-1,2,2,2-tetrafluoroethane on pristine, Al, Ga-doped boron nitride nanotubes: a study involving PBC-DFT, NBO analysis, and QTAIM
    Canadian Journal of Chemistry (2021)
    DOI: 10.1139/cjc-2020-0309
53. Adsorption of alkali and alkaline earth ions on nanocages using density functional theory
    Computational and Theoretical Chemistry (2021)
    DOI: 10.1016/j.comptc.2021.113391
54. An Ultimate Investigation on the Adsorption of Amantadine on Pristine and Decorated Fullerenes C59X (X=Si, Ge, B, Al, Ga, N, P, and As): A DFT, NBO, and QTAIM Study
    Journal of Computational Biophysics and Chemistry (2021)
    DOI: 10.1142/S2737416521500022
55. DFT Study for Adsorbing of Bromine Monochloride onto BNNT (5,5), BNNT (7,0), BC2NNT (5,5), and BC2NNT (7,0)
    Journal of Computational Biophysics and Chemistry (2021)
    DOI: 10.1142/S2737416521500472
56. Effect of Al- and Ga-doping on the adsorption of H2SiCl2 onto the outer surface of boron nitride nanotube: a DFT study
    Comptes Rendus. Chimie (2021)
    DOI: 10.5802/crchim.87
57. Enhancing the absorption of 1-chloro-1,2,2,2-tetrafluoroethane on carbon nanotubes: an ab initio study
    Bulletin of Materials Science (2021)
    DOI: 10.1007/s12034-021-02472-9
58. Experimental Measurement of Physical, Transport, and Optical Properties of Binary Mixtures of N-Hexyl Pyridinium Nitrate [HPy][NO3] Ionic Liquid with Water, Ethanol, and Acetonitrile at 298.15 K and 101 kPa
    Journal of Solution Chemistry (2021)
    DOI: 10.1007/s10953-021-01078-3
59. Intermolecular Interactions between Serine and C60, C59Si, and C59Ge: a DFT Study
    Iranian Journal of Science and Technology, Transactions A: Science (2021)
    DOI: 10.1007/s12633-021-01408-6
60. Non-covalent interactions of cysteine onto C60, C59Si, and C59Ge: a DFT study
    Journal of Molecular Modeling (2021)
    DOI: 10.1007/s00894-021-04960-5
61. The Adsorption of 1-Chloro-1,2,2,2-Tetrafluoroethane Onto the Pristine, Al-, and Ga-Doped Boron Nitride Nanosheet
    Iranian Journal of Science and Technology, Transactions A: Science (2021)
    DOI: 10.1007/s40995-021-01117-0
62. The adsorption of bromochlorodifluoromethane on pristine and Ge-doped silicon carbide nanotube: a PBC-DFT, NBO, and QTAIM study
    Structural Chemistry (2021)
    DOI: 10.1007/s11224-020-01646-1
63. The adsorption of bromochlorodifluoromethane on pristine, Al, Ga, P, and As-doped boron nitride nanotubes: A study involving PBC-DFT, NBO analysis, and QTAIM
    Computational and Theoretical Chemistry (2021)
    DOI: 10.1016/j.comptc.2020.113047
64. Theoretical investigation of X12O12 (X = Be, Mg, and Ca) in sensing CH2N2: A DFT study
    Computational and Theoretical Chemistry (2021)
    DOI: 10.1016/j.comptc.2021.113168
65. Vinyl chloride adsorption onto the surface of pristine, Al-, and Ga-doped boron nitride nanotube: A DFT study
    Solid State Communications (2021)
    DOI: 10.1016/j.ssc.2021.114440
66. DFT studies on the interactions of pristine, Al and Ga-doped boron nitride nanosheets with CH3X (X=F, Cl and Br)
    Journal of Molecular Structure (2020)
    DOI: 10.1016/j.molstruc.2019.126962
67. The adsorption of chlorofluoromethane on pristine and Ge-doped silicon carbide nanotube: a PBC-DFT, NBO, and QTAIM study
    Molecular Simulation (2020)
    DOI: 10.1080/08927022.2020.1834103
68. The Adsorption of Chlorofluoromethane on Pristine, Al-, Ga-, P-, and As-doped Boron Nitride Nanotubes: A PBC-DFT, NBO, and QTAIM Study
    ChemistrySelect (2020)
    DOI: 10.1002/slct.202003367
69. The adsorption of chlorofluoromethane on pristine, and Al- and Ga-doped boron nitride nanosheets: a DFT, NBO, and QTAIM study
    Journal of Molecular Modeling (2020)
    DOI: 10.1007/s00894-020-04556-5
70. Theoretical study of the adsorption of amantadine on pristine, Al-, Ga-, P-, and As-doped boron nitride nanosheets: a PBC-DFT, NBO, and QTAIM study
    Theoretical Chemistry Accounts (2020)
    DOI: 10.1007/s00214-020-02672-2
71. Densities, viscosities, and refractive indices of binary and ternary mixtures of methanol, acetone, and chloroform at temperatures from (298.15–318.15) K and ambient pressure
    Fluid Phase Equilibria (2019)
    DOI: 10.1016/j.fluid.2018.10.024
72. Feasibility of Pristine and Decorated AlN and SiC Nanotubes in Sensing of Noble Gases: A DFT study
    ChemistrySelect (2019)
    DOI: 10.1002/slct.201803934
73. DFT, QTAIM and NBO Investigation of the Interaction of Rare Gases with Pristine and Decorated Boron Nitride Nanotube
    ChemistrySelect (2018)
    DOI: 10.1002/slct.201802003
74. Doping of the first-row transition metals onto B12N12 nanocage: A DFT study
    Computational and Theoretical Chemistry (2018)
    DOI: 10.1016/j.comptc.2018.04.003
75. The adsorption of bromomethane onto the exterior surface of aluminum nitride, boron nitride, carbon, and silicon carbide nanotubes: A PBC-DFT, NBO, and QTAIM study
    Computational and Theoretical Chemistry (2018)
    DOI: 10.1016/j.comptc.2018.10.001

Book Translations

Ongoing Projects

Education

Employment History

Courses Completed

The Cyprus Institute

• High Performance Computing (HPC)
• Quantum Information
• Quantum Computing

Polytechnic Institute of Paris

• Density Functional Theory
• Quantum Optics 1: Single Photons
• Quantum Optics 2: Two Photons and More

University of Tehran

• Quantum Field Theory
• Quantum Electrodynamics
• Advanced Physical Mathematics
• Advanced Quantum Mechanics
• Non-Equilibrium Statistical Mechanics
• Molecular Spectroscopy
• Statistical Mechanics

IBM / Coursera

• IBM Data Engineering
• IBM Data Science
• IBM Data Analyst
• IBM AI Engineering
• IBM Generative AI Engineering
• IBM Machine Learning

Teaching

Software & Skills