26 citations · 187 across the 14 of their papers we have counts for
15 papers
Electronic Density versus Geometry for Machine-Learned Molecular Absorption Spectra
Siddharth Dhanpal, Peter Elliott, Paolo Emilio Trevisanutto +2
Molecular optical absorption spectroscopy provides a direct probe of electronic structure and is widely used for molecular identification, interpretation of photophysical behaviour…
Dynamical Screening of Local Spin Moments at Metal-Molecule Interfaces
Sumanta Bhandary, Emiliano Poli, Gilberto Teobaldi +1
Transition-metal phthalocyanine molecules have attracted considerable interest in the context of spintronics device development due to their amenability to diverse bonding regimes…
The Role of Permanent and Induced Electrostatic Dipole Moments for Schottky Barriers in Janus MXY/Graphene Heterostructures: a First Principles Study
Yuqi Chen, Huanhuan Zhang, Bo Wen +6
The Schottky barrier height () is a crucial factor in determining the transport properties of semiconductor materials as it directly regulates the carrier mobility in opto…
The role of thermal fluctuations and vibrational entropy for the delta-to-alpha transition in hybrid organic-inorganic perovskites: the FAPbI3 case
Junwen Yin, Gilberto Teobaldi, Li-Min Liu
FAPbI3, as a typical hybrid organic-inorganic perovskite, has attracted considerable interest due to its band gap suitable for visible light absorption and good thermal stability.…
Enhanced spin-orbit coupling in a heavy metal via molecular coupling
Satam Alotibi, B. J. Hickey, Gilberto Teobaldi +11
Heavy metals are key to spintronics because of their high spin-orbit coupling (SOC) leading to efficient spin conversion and strong magnetic interactions. When C60 is deposited on…
A nano-carbon route to rare earth free permanent magnetism
Timothy Moorsom, Shoug Alghamdi, Sean Stansill +9
High coercivity magnets are an important resource for renewable energy, electric vehicles and memory technologies. Most hard magnetic materials incorporate rare-earths such as neod…