1. A combined first-principles and machine-learning investigation on the stability, electronic, optical, and mechanical properties of novel C6N7-based nanoporous carbon nitrides. (July 2022) Authors: Mortazavi, Bohayra; Shojaei, Fazel; Shapeev, Alexander V.; Zhuang, Xiaoying Journal: Carbon Issue: Volume 194(2022) Page Start: 230 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
2. A first-principles and machine-learning investigation on the electronic, photocatalytic, mechanical and heat conduction properties of nanoporous C5N monolayers. Issue 11 (7th March 2022) Authors: Mortazavi, Bohayra; Shahrokhi, Masoud; Shojaei, Fazel; Rabczuk, Timon; Zhuang, Xiaoying; Shapeev, Alexander V. Journal: Nanoscale Issue: Volume 14:Issue 11(2022) Page Start: 4324 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
3. A machine-learning-based investigation on the mechanical/failure response and thermal conductivity of semiconducting BC2N monolayers. (March 2022) Authors: Mortazavi, Bohayra; Novikov, Ivan S.; Shapeev, Alexander V. Journal: Carbon Issue: Volume 188(2022) Page Start: 431 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
4. Anisotropic and outstanding mechanical, thermal conduction, optical, and piezoelectric responses in a novel semiconducting BCN monolayer confirmed by first-principles and machine learning. (5th November 2022) Authors: Mortazavi, Bohayra; Shojaei, Fazel; Yagmurcukardes, Mehmet; Shapeev, Alexander V.; Zhuang, Xiaoying Journal: Carbon Issue: Volume 200(2022) Page Start: 500 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
5. Exceptional piezoelectricity, high thermal conductivity and stiffness and promising photocatalysis in two-dimensional MoSi2N4 family confirmed by first-principles. (April 2021) Authors: Mortazavi, Bohayra; Javvaji, Brahmanandam; Shojaei, Fazel; Rabczuk, Timon; Shapeev, Alexander V.; Zhuang, Xiaoying Journal: Nano energy Issue: Volume 82(2021) Page Start: Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
6. Exploring phononic properties of two-dimensional materials using machine learning interatomic potentials. (September 2020) Authors: Mortazavi, Bohayra; Novikov, Ivan S.; Podryabinkin, Evgeny V.; Roche, Stephan; Rabczuk, Timon; Shapeev, Alexander V.; Zhuang, Xiaoying Journal: Applied materials today Issue: Volume 20(2020) Page Start: Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
7. Exploring thermal expansion of carbon-based nanosheets by machine-learning interatomic potentials. (January 2022) Authors: Mortazavi, Bohayra; Rajabpour, Ali; Zhuang, Xiaoying; Rabczuk, Timon; Shapeev, Alexander V. Journal: Carbon Issue: Volume 186(2022) Page Start: 501 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
8. First‐Principles Multiscale Modeling of Mechanical Properties in Graphene/Borophene Heterostructures Empowered by Machine‐Learning Interatomic Potentials. Issue 35 (23rd July 2021) Authors: Mortazavi, Bohayra; Silani, Mohammad; Podryabinkin, Evgeny V.; Rabczuk, Timon; Zhuang, Xiaoying; Shapeev, Alexander V. Journal: Advanced materials Issue: Volume 33:Issue 35(2021) Page Start: n/a Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
9. High thermal conductivity in semiconducting Janus and non-Janus diamanes. (15th October 2020) Authors: Raeisi, Mostafa; Mortazavi, Bohayra; Podryabinkin, Evgeny V.; Shojaei, Fazel; Zhuang, Xiaoying; Shapeev, Alexander V. Journal: Carbon Issue: Volume 167(2020) Page Start: 51 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
10. Improving accuracy of interatomic potentials: more physics or more data? A case study of silica. (March 2019) Authors: Novikov, Ivan S.; Shapeev, Alexander V. Journal: Materials today communications Issue: Volume 18(2019) Page Start: 74 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗