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
106 2017 Thermal transport in K Xu, AJ Gabourie, A Hashemi, Z Fan, N Wei, AB Farimani, HP Komsa, ...
Physical Review B 99 (5), 054303, 2019
80 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
47 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
40 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
37 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
35 2021 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
34 2020 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
33 2019 Low-energy Se ion implantation in MoS2 MN Bui, S Rost, M Auge, JS Tu, L Zhou, I Aguilera, S Blügel, ...
npj 2D Materials and Applications 6 (1), 42, 2022
25 2022 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
25 2021 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
21 2018 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
12 2023 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
7 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
6 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
6 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
3 2023 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 Block Ratio Optimized Cationic Polyacrylamides for Enhanced Nitrate Rejection Under Applied Potential H Vahid, A Hashemi, M Khavani, A Sharma, M Mofrad, T Ala-Nissila
Available at SSRN 5113017, 2025
2025 Boosting Predictability: Towards Rapid Estimation of Organic Molecule Solubility A Hashemi, P Peljo, T Ala-Nissila, K Laasonen
2025 Boron Isotope Effects on Raman Scattering in Bulk BN, BP, and BAs: A Density-Functional Theory Study NG Cherati, IA Sarsari, A Hashemi, T Ala-Nissila
arXiv preprint arXiv:2409.01671, 2024
2024 
Krasheninnikov ArkadyHelmholtz-Zentrum Dresden-RossendorfVerifisert e-postadresse på hzdr.de