Works (6)
Updated: July 5th, 2023 15:36
2020 journal article
Influence of Electrolyte Composition on Ultrafast Interfacial Electron Transfer in Fe-Sensitized TiO2-Based Solar Cells
JOURNAL OF PHYSICAL CHEMISTRY C, 124(3), 1794–1811.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: February 10, 2020
2019 journal article
Graphene oxide model with desirable structural and chemical properties
CARBON, 143, 566–577.
Source: Web Of Science
Added: February 11, 2019
2019 journal article
Molecular Dynamics Simulations on Relaxed Reduced-Dimensional Potential Energy Surfaces
The Journal of Physical Chemistry A, 123(21), 4543–4554.
TL;DR:
A new MD implementation is presented that utilizes the relaxed reduced-dimensional PES for standard microcanonical (NVE) and canonical (NVT) MD simulations and is applied to the pyramidal inversion of a NH3 molecule.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science; OpenAlex)
Sources: Web Of Science, ORCID, Crossref, NC State University Libraries
Added: June 24, 2019
2019 journal article
Using Ultrafast X-ray Spectroscopy To Address Questions in Ligand-Field Theory: The Excited State Spin and Structure of [Fe(dcpp)(2)](2+)
INORGANIC CHEMISTRY, 58(14), 9341–9350.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science; OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 19, 2019
2018 journal article
Comparison of Interfacial Electron Transfer Efficiency in [Fe(ctpy)(2)](2+)-TiO2 and [Fe(cCNC)(2)](2+)-TiO2 Assemblies: Importance of Conformational Sampling
JOURNAL OF PHYSICAL CHEMISTRY A, 122(7), 1821–1830.
TL;DR:
The results suggest that the replacement of tpy by CNC ligand does not significantly speed up the IET kinetics in the [ Fe(cCNC)2]2+-TiO2 assembly in comparison to the [Fe(ctpy)2)2- TiO2 analogue, and it was found that the inclusion of conformational sampling in the computational model is important for proper description of the Iet processes in these systems.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science; OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2017 journal article
Two-step model for ultrafast interfacial electron transfer: limitations of Fermi's golden rule revealed by quantum dynamics simulations
CHEMICAL SCIENCE, 8(9), 5979–5991.
pubs.rsc.org (publisher PDF)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
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