Mohsen Doust Mohammadi
Cyprus Institute
Research areas: Physics and Astronomy · Atomic and Molecular Physics, and Optics · Advanced Chemical Physics Studies · Boron and Carbon Nanomaterials Research · Gas Sensing Nanomaterials and Sensors
0000-0003-2449-2962
About
Mohsen is a Computational Chemist with a deep grounding in Mathematical Physics. His work centers on multiscale modeling, ranging from ab initio methods and machine-learned force fields (MLFF) to molecular dynamics and statistical simulations. He teaches quantum chemistry and quantum computing, and serves as a peer reviewer for more than 50 international journals. He is also a software developer, building open-source tools for his studies. He is IBM-certified in generative AI and in the data ecosystem (data engineering, analytics and data science), which he combines with physics-based modeling for material design.
Employment
-
Cyprus Institute PostDoc2026 - Present
Education
Education history is unavailable.
Projects & Funding
Projects & funding information is unavailable.
Publications (76)
- Geometries are forgiving, basins are not: a practical guide to optimizing chemical structures Save
- Electronic properties and electrical mobilities of cationic silver hydride clusters Save
- Structural, electronic, and gas adsorption properties of Nin (n = 1–20) atomic clusters Save
- A density functional theory investigation of the adsorption of CH4, CO, CO2, H2, H2O, N2, NH3, NO, and NO2 on Mg20 and Mg19Zn clusters Save
- Active Learning of Atomic Size Gas/Solid Potential Energy Surfaces via Physics Aware Models Save
- 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) Save
- Computational insights into Li cluster–based gas sensors Save
- DFT-based comparative study of Li-decorated organic (C24), inorganic (B12N12), and hybrid nanocages for Cl2, COCl2, H2S, and NH3 sensing Save
- 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) Save
- 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 Save
- Li-doped C20 nanocage and its derivatives for gas sensing application: A density functional theory study Save
- Modelling gas adsorption onto Al12(Zn)N12 surfaces: A theoretical study of CH4, CO, CO2, H2O, N2, NH3, NO, NO2, O2, and SO2 interactions Save
- Reactivity of B12N12 nanocage toward nitrosyl halides: Adsorption of NOF, NOCl, and NOBr using DFT framework Save
- Ti functionalized cycloparaphenylene and its derivatives for hydrogen storage: A density functional theory approach Save
- Assessing the efficacy of aluminum metal clusters Al13 and Al15 in mitigating NO2 and SO2 pollutants: a DFT investigation Save
- Determining the binding mechanism of B12N12(Zn) with CH4, CO, CO2, H2O, N2, NH3, NO, NO2, O2, and SO2 gases Save
- Electronic properties and collision cross sections of AgOkHm± (k, m = 1-4) aerosol ionic clusters Save
- Exploring the Binding Characteristics of Phosphomolybdic Acid with CH3X (X= F, Cl, and Br) via DFT Calculations Save
- Li-decorated B12C6N6 hybrid nanocage for sensing Cl2, COCl2, H2S and NH3 gas molecules Save
- Molecular engineering of BTO for superior photovoltaic efficiency: A DFT exploration Save