| Vibrational properties of metal phosphorus trichalcogenides from first-principles calculations A Hashemi, HP Komsa, M Puska, AV Krasheninnikov The Journal of Physical Chemistry C 121 (48), 27207-27217, 2017 | 119 | 2017 |
| Thermal transport in from molecular dynamics using different empirical potentials K Xu, AJ Gabourie, A Hashemi, Z Fan, N Wei, AB Farimani, HP Komsa, ... Physical Review B 99 (5), 054303, 2019 | 95 | 2019 |
| Simulating Raman spectra by combining first-principles and empirical potential approaches with application to defective MoS2 Z Kou, A Hashemi, MJ Puska, AV Krasheninnikov, HP Komsa npj Computational Materials 6 (1), 59, 2020 | 57 | 2020 |
| Local vibrational modes of Si vacancy spin qubits in SiC Z Shang, A Hashemi, Y Berencén, HP Komsa, P Erhart, S Zhou, M Helm, ... Physical Review B 101 (14), 144109, 2020 | 48 | 2020 |
| Efficient Calculation of the Lattice Thermal Conductivity by Atomistic Simulations with Ab Initio Accuracy J Brorsson, A Hashemi, Z Fan, E Fransson, F Eriksson, T Ala‐Nissila, ... Advanced Theory and Simulations, 2100217, 2021 | 45 | 2021 |
| Chlorine doping of MoSe 2 flakes by ion implantation S Prucnal, A Hashemi, M Ghorbani-Asl, R Hübner, J Duan, Y Wei, ... Nanoscale 13 (11), 5834-5846, 2021 | 42 | 2021 |
| Efficient method for calculating Raman spectra of solids with impurities and alloys and its application to two-dimensional transition metal dichalcogenides A Hashemi, AV Krasheninnikov, M Puska, HP Komsa Physical Review Materials 3 (2), 023806, 2019 | 39 | 2019 |
| Phonons and excitons in ZrSe 2–ZrS 2 alloys SM Oliver, JJ Fox, A Hashemi, A Singh, RL Cavalero, S Yee, DW Snyder, ... Journal of Materials Chemistry C 8 (17), 5732-5743, 2020 | 38 | 2020 |
| Photoluminescence line shapes for color centers in silicon carbide from density functional theory calculations A Hashemi, C Linderälv, AV Krasheninnikov, T Ala-Nissila, P Erhart, ... Physical Review B 103 (12), 125203, 2021 | 34 | 2021 |
| Low-energy Se ion implantation in MoS2 monolayers MN Bui, S Rost, M Auge, JS Tu, L Zhou, I Aguilera, S Blügel, ... npj 2D Materials and Applications 6 (1), 42, 2022 | 29 | 2022 |
| Understanding electron transfer reactions using constrained density functional theory: complications due to surface interactions A Hashemi, P Peljo, K Laasonen The Journal of Physical Chemistry C 127 (7), 3398-3407, 2023 | 26 | 2023 |
| Hydrogen-assisted post-growth substitution of tellurium into molybdenum disulfide monolayers with tunable compositions G Yin, D Zhu, D Lv, A Hashemi, Z Fei, F Lin, AV Krasheninnikov, Z Zhang, ... Nanotechnology 29 (14), 145603, 2018 | 23 | 2018 |
| Theoretical study of quantum emitters in two-dimensional silicon carbide monolayer Q Hassanzada, IA Sarsari, A Hashemi, A Ghojavand, A Gali, M Abdi Phys. Rev. B 102 (13), 134103, 2020 | 11 | 2020 |
| Density functional theory and machine learning for electrochemical square-scheme prediction: an application to quinone-type molecules relevant to redox flow batteries A Hashemi, R Khakpour, A Mahdian, M Busch, P Peljo, K Laasonen Digital Discovery 2 (5), 1565-1576, 2023 | 8 | 2023 |
| Strain induced coupling and quantum information processing with hexagonal boron nitride quantum emitters FT Tabesh, Q Hassanzada, M Hadian, A Hashemi, IA Sarsari, M Abdi Quantum Science and Technology 7 (1), 015002, 2021 | 7 | 2021 |
| Kinetics of N2 Release from Diazo Compounds: A Combined Machine Learning-Density Functional Theory Study K Farshadfar, A Hashemi, R Khakpour, K Laasonen ACS omega 9 (1), 1106-1112, 2023 | 4 | 2023 |
| Self-Accelerating Drops on Silicone-Based Super Liquid-Repellent Surfaces P Koochak, M Lin, A Afzalifar, A Hashemi, S Arunachalam, A Shoaib, ... ACS nano, 2025 | 2 | 2025 |
| From Mono-to Hexa-Interstitials: Computational Insights into Carbon Defects in Diamond NG Cherati, A Hashemi, A Gali arXiv preprint arXiv:2512.06167, 2025 | 1 | 2025 |
| Exploration of Vitamin B6‐Based Redox‐Active Pyridinium Salts Towards the Application in Aqueous Organic Flow Batteries AA Nechaev, G Gonzalez, P Verma, VA Peshkov, A Bannykh, A Hashemi, ... Chemistry–A European Journal 30 (36), e202400828, 2024 | 1 | 2024 |
| The Role of Temperature and Magnetic Effects on the Stacking-fault Energy in Austenitic Iron SA Hashemi, H Gholizadeh, H Akbarzadeh arXiv preprint arXiv:1505.00431, 2015 | 1 | 2015 |
Krasheninnikov ArkadyHelmholtz-Zentrum Dresden-RossendorfVerified email at hzdr.de
