Name: Graphene_Field_Effect_Transistor_Urea_Sensor Extended ID: Graphene_Field_Effect_Transistor_Urea_Sensor__Spacek-Supalova-Mach-Nezval-Sikola-Bartosik__DS_bgu331li4n73_0 Description: DFT-optimized structures and total energies of graphene interacting with urea and water molecules, supporting a combined experimental and first-principles study of a graphene field-effect-transistor (FET) sensor for the detection of urea in water. The configurations span graphene with one or more urea/water molecules in various adsorption geometries. Calculations used VASP with the optB86b-vdW exchange-correlation functional (GGA=MK, LUSE_VDW, PARAM1=0.1234, PARAM2=1.0), a 900 eV plane-wave cutoff, Gaussian smearing (SIGMA=0.01 eV), and a 3x3x1 Monkhorst-Pack k-point mesh. The relaxed geometries (CONTCAR) were not archived, so each input geometry (POSCAR) is paired with the energy of the first ionic step from OSZICAR - the single-point energy of that geometry. Authors: Ondřej Špaček Linda Supalová Jindřich Mach David Nezval Tomáš Šikola Miroslav Bartošík DOI: None Calculated Property Types: energy Elements: C (90.7%) H (5.67%) N (1.59%) O (2.04%) Methods: DFT-optB86b-vdW Software: VASP Number of Configurations: 13 Number of Atoms: 1,764 Publication Link: https://doi.org/10.1016/j.apsadv.2026.100978 Data Source Link: https://doi.org/10.5281/zenodo.19236518