Publications on Warwick Research Archive Portal

Majewska, Zofia, Eller, JE, Pang, Kexin, Dalton, Jack, Herzog, Bernd, Hine, Nicholas and Stavros, Vasilios G. (2026) Data for Unravelling solvent-independent excited state proton transfer dynamics in sterically substituted photoactive systems. [Dataset] (Submitted)

Escobar-Azor, Miguel and Hine, Nicholas D M (2026) Data for Spin-Dependent NGWFs in LS-DFT]{Spin-Dependent Nonorthogonal Generalized Wannier Functions and their Integration with PAW and Hubbard Corrections in Linear-Scaling DFT. [Dataset] (In Press)

Escobar Azor, Miguel, O'Regan, David D., Safavi, Ali, Dziedzic, Jacek, Skylaris, Chris-Kriton and Hine, Nicholas D. M. (2026) Spin-dependent nonorthogonal generalized Wannier functions and their integration with PAW and Hubbard corrections in linear-scaling DFT. Journal of Chemical Physics, 164 (17). 174119. doi:10.1063/5.0323596 ISSN 0021-9606.

Nagireddy, Laxman, Magorrian, Samuel J., Watson, Matthew D., Prasad Ghimirey, Yogal, Walker, Marc, Cacho, Cephise, Wilson, Neil R. and Hine, Nicholas D. M. (2025) Electronic structure of the interface between Au and WSe2. 2D Materials, 12 (4). 045017. doi:10.1088/2053-1583/ae0e31 ISSN 2053-1583.

Siddiqui, Anas and Hine, Nicholas (2024) Machine-learned interatomic potentials for transition metal dichalcogenide Mo1−xWxS2−2ySe2y alloys. npj Computational Materials, 10 (1). 169. doi:10.1038/s41524-024-01357-9 ISSN 2057-3960.