سید مهدی واعظ علائی

1. Potential functional changes in native lysozyme induced by carbon nanotubes studied by molecular dynamics simulations

Vaez Allaei Seyed Mehdi، Amininasab Mehriar، Ishkhanyan Hrachya، Poghosyan Armen H. (2025)., Scientific Reports, 15(1).

1. Beyond metals: theoretical discovery of semiconducting MAX phases and their potential application in thermoelectrics

Khazaei Mohammad، Maleki Iraj، Anna Koshi Namitha، Ranjbar Ahmad، Miao Nanxi، Wang Junjie، Khaledialidusti Rasoul، D. Kuhne Thomas، Lee Seung-Cheol، Bhattacharjee Satadeep، Hosano Hamid، Vaez Allaei Seyed Mehdi، Esfarjani Keivan، Ohno Kaoru (2024)., PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26(27), 18907-18917.

2. Polytelluride square planar chain-induced anharmonicity results in ultralow thermal conductivity and high thermoelectric efficiency in Al₂Te₅ monolayers

Maleki shahrivar Iraj، Vaez Allaei Seyed Mehdi، Naghavi S. Shahab (2024)., PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26(29), 19724-19732.

3. Remarkable Optoelectronic Characteristics of Synthesizable Square‐Octagon Haeckelite Structures: Machine Learning Materials Discovery

Alibagheri Ehsan، Khazaei Mohammad، Ranjbar Ahmad، D. Kuhne Thomas، Vaez Allaei Seyed Mehdi (2024)., ADVANCED FUNCTIONAL MATERIALS, 34(27), 2402390.

1. The effects of physical morphologies and strain rate on piezoelectric potential of boron nitride nanotubes: a molecular dynamics simulation

Ghashami Gholamreza، Moghimi Zand Mahdi، Mahnama Maryam، Vaez Allaei Seyed Mehdi، Lopez-Suarez Miquel (2024)., NANOTECHNOLOGY, 35(14), 145401.

2. Role of volume change on the physics of thermoelectric half-Heusler compounds

Yazdani-Kachoei Majid، Li Shaohan، Sun Weiwei، Vaez Allaei Seyed Mehdi، Di Marco Igor (2023)., Physical Review Materials, 7(10).

3. Superlattice MAX Phases with A-Layers Reconstructed into 0D-Clusters, 1D-Chains, and 2D-Lattices

Khazaei Mohammad، Bae Soungmin، Khaledialidusti Rasoul، Komsa Hannu-Pekka، Khazaei Somayeh، Bagheri Mohammad، Wang Vei، Mochizuki Yasuhide، Kawamura Mitsuaki، Cuniberti Gianaurelio، Vaez Allaei Seyed Mehdi، Ohno Kaoru، Hosono Hideo، Raebiger Hannes (2023)., Journal of Physical Chemistry C, 127(30), 14906–14913.

4. Energy harvesting from mechanical vibrations: self-rectification effect

Ghashami Gholamreza، Mahnama Maryam، Moghimi Zand Mahdi، Vaez Allaei Seyed Mehdi، Lopez-Suarez Miquel (2023)., PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25(20), 14400-14405.

1. Curvature and van der Waals interface effects on thermal transport in carbon nanotube bundles

Valadkhani Mostafa، Chen Shunda، Kousari Farshad، Benenti Giuliano، Casati Giulio، Vaez Allaei Seyed Mehdi (2022)., Scientific Reports, 12(1).

2. Effects of preexisting cracks on tensile behavior and deformation mechanism of boron nitride nanoribbons: A molecular dynamics investigation

Rezaei Reza، Vaez Allaei Seyed Mehdi (2022)., JOURNAL OF MATERIALS RESEARCH, 37(24), 4522-4532.

3. Asymmetric effects of amphipathic molecules on mechanosensitive channels

Bavi Omid، Zhou Zijing، Bavi Navid، Vaez Allaei Seyed Mehdi، Cox Charles D.، Martinac Boris (2022)., Scientific Reports, 12(1).

1. Graphyne-3: a highly efficient candidate for separation of small gas molecules from gaseous mixtures

Azizi Khatereh، Vaez Allaei Seyed Mehdi، Fathizadeh Arman، Sadeghi Ali، Muhammad Sahimi (2021)., Scientific Reports, 11(1).

2. Ordered/disordered monodisperse dense granular flow down an inclined plane: dry versus wet media in the capillary bridge regime

Moharamkhani Halimeh، Sepehrinia Reza، [] []، Jalalvand Morteza، Brinkmann Martin، Vaez Allaei Seyed Mehdi (2021)., GRANULAR MATTER, 23(3).

3. Thermal conductivity of CaF2 at high pressure

Faraji Somayeh، Vaez Allaei Seyed Mehdi، Amsler Maximilian (2021)., Physical Review B, 103(13).

1. Ultra-high lattice thermal conductivity and the effect of pressure in superhard hexagonal BC2N

Nayeb Sadeghi Safoura، Vaez Allaei Seyed Mehdi، Zebarjadi Mona، Esfarjani Keivan (2020)., Journal of Materials Chemistry C, 8(44), 15705-15716.

1. Achieving an Ultrahigh Power Factor in Sb2Te2Se Monolayers via Valence Band Convergence

Rafiee diznab Mohammad، Maleki shahrivar Iraj، Vaez Allaei Seyed Mehdi، Xia Yi، Naghavi S. Shahab (2019)., ACS Applied Materials & Interfaces, 11(50), 46688-46695.

2. Roughness-dependent wetting behavior of vapor-deposited metallic thin films

Foadi Farnaz، Vaez Allaei Seyed Mehdi، Palasantzas George، Mohammadi Zadeh Mohammad Reza (2019)., PHYSICAL REVIEW E, 100(2).

3. Towards a simplified description of thermoelectric materials: accuracy of approximate density functional theory for phonon dispersions

Niehaus Thomas A.، T A G Melissen Sigismund، Aradi Balint، Vaez Allaei Seyed Mehdi (2019)., JOURNAL OF PHYSICS-CONDENSED MATTER, 31(39), 395901.

4. Structure and Conformation of Stereoregular Poly(methyl methacrylate) Chains Adsorbed on Graphene Oxide and Reduced Graphene Oxide via Atomistic Simulations

Foroozani Behbahani Alireza، Hashemi Motlagh Ghodratollah، Vaez Allaei Seyed Mehdi، Harmandaris Vagelis (2019)., MACROMOLECULES, 52(10), 3825-3838.

1. Structure, Dynamics, and Apparent Glass Transition of Stereoregular Poly(methyl methacrylate)/Graphene Interfaces through Atomistic Simulations

Foroozani Behbahani Alireza، Vaez Allaei Seyed Mehdi، Hashemi Motlagh Ghodratollah، Harmandaris Vagelis A.، Eslami Hossein (2018)., MACROMOLECULES, 51(19), 7518-7532.

2. Inter-layer and intra-layer heat transfer in bilayer/monolayer graphene van der Waals heterostructure: Is there a Kapitza resistance analogous?

Rajabpour Ali، Fantozzi Francesco Fantozzi، Vaez Allaei Seyed Mehdi (2018)., APPLIED PHYSICS LETTERS, 112(23), 233104.

3. Analysis of abrasive damage of iron ore pellets

Madadi Hossein، Masoumi Abolfazl، Vaez Allaei Seyed Mehdi (2018)., POWDER TECHNOLOGY, 331(-), 20-27.

1. Graphyne-3 as a Membrane for Separation of CH4 / CO2 Gas Mixture

Azizi Khatereh، Khosravi Ali، Vaez Allaei Seyed Mehdi (2018)., The Seventh International Conference on Nanostructures (ICNS7), 28 February-1 March, Tehran, Iran.

2. Biophysical Interactions of 5-Fluoruracil with Lipid Bilayers: A Molecular Dynamics Study

Bavi Omid، Bavi Navid، Vaez Allaei Seyed Mehdi (2018)., The Seventh International Conference on Nanostructures (ICNS7), 27 February-1 March, Tehran, Iran.