Excited-State Dynamics in Two-Dimensional Heterostructures: SiR/TiO2 and GeR/TiO2 (R = H, Me) as Promising Photocatalysts
A Nijamudheen, AV Akimov - The Journal of Physical Chemistry C, 2017 - ACS Publications
The electronic structure and excited-state dynamics of heterojunctions composed of 2D
silicane and germanane-based materials (SiR, GeR; R= H, Me) and anatase or rutile …
silicane and germanane-based materials (SiR, GeR; R= H, Me) and anatase or rutile …
Photoinduced charge transfer at interfaces of carbon nanotube and lead selenide nanowire
Photoinduced generation of excitons and their nonradiative relaxation dynamics are
simulated at the interface of (10, 0) carbon nanotubes (CNT) and a PbSe nanowire (NW) …
simulated at the interface of (10, 0) carbon nanotubes (CNT) and a PbSe nanowire (NW) …
Quantitative Attachment of Bimetal Combinations of Transition-Metal Ions to the Surface of TiO2 Nanorods
We report the sequential, quantitative loading of transition-metal ions (Cr3+, Mn2+, Fe2+,
Co2+, Ni2+, and Cu2+) onto the surface of rod-shaped anatase TiO2 nanocrystals in …
Co2+, Ni2+, and Cu2+) onto the surface of rod-shaped anatase TiO2 nanocrystals in …
Quantum dynamics effects in photocatalysis
A Nijamudheen, AV Akimov - Visible Light‐Active …, 2018 - Wiley Online Library
We review recent studies dedicated to the computational modeling of photocatalysis, with an
emphasis on reactive dynamics and quantum effects such as zero‐point energy, tunneling …
emphasis on reactive dynamics and quantum effects such as zero‐point energy, tunneling …
Electronic Structure and Excited State Dynamics of TiO2 Nanowires
S Huang, Y Hua, DS Kilin - … Photocatalysis: Modeling of …, 2019 - ACS Publications
Charge transfer dynamics is explored at the interfaces of anatase TiO2 nanowire (NW) and
molecules (H2O and NH3) by ab initio calculations combined with density matrix formalism …
molecules (H2O and NH3) by ab initio calculations combined with density matrix formalism …
DOE Earlier Career Award: Modeling of Photoexcited Process at Interfaces of Functionalized Quantum Dots
S Kilina - 2019 - osti.gov
Funded by the DOE grant we achieved the following research results:(i) We combined the
time-domain density functional theory (TD-DFT) with the time-dependent density matrix …
time-domain density functional theory (TD-DFT) with the time-dependent density matrix …