TY  - JOUR
AU  - Arjmandi, Mehrzad
AU  - Khayet Souhaimi, Mohamed
AU  - Calero, Sofia
PY  - 2026
DO  - 10.1016/j.micromeso.2025.113943
SN  - 1387-1811
UR  - https://hdl.handle.net/20.500.14352/129961
T2  - Microporous and Mesoporous Materials
AB  - We present a multiscale computational study on water adsorption and transport in pristine and metal-functionalized MOF-303 frameworks for Atmospheric Water Harvesting (AWH). Using Grand Canonical Monte Carlo (GCMC), Kinetic Monte Carlo (KMC), and...
LA  - eng
M2  - 113943-1
PB  - Elsevier
KW  - MOF-303
KW  - Metal docking
KW  - Atmospheric water harvesting
KW  - Water adsorption
KW  - Density functional theory
KW  - Multiscale simulation
TI  - Transition metal docking in MOF-303 for enhanced Atmospheric Water Harvesting: a multiscale simulation approach
TY  - journal article
VL  - 401
ER  -