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Recent progress in surface hop**: 2011–2015
Developed 25 years ago, Tully's fewest switches surface hop** (FSSH) has proven to be
the most popular approach for simulating quantum-classical dynamics in a broad variety of …
the most popular approach for simulating quantum-classical dynamics in a broad variety of …
Quantum mechanical studies of large metal, metal oxide, and metal chalcogenide nanoparticles and clusters
Metal, metal oxide, and metal chalcogenide materials have a wide variety of applications.
For example, many metal clusters and nanoparticles are used as catalysts for reactions …
For example, many metal clusters and nanoparticles are used as catalysts for reactions …
Structural disorder in higher-temperature phases increases charge carrier lifetimes in metal halide perovskites
Solar cells and optoelectronic devices are exposed to heat that degrades performance.
Therefore, elucidating temperature-dependent charge carrier dynamics is essential for …
Therefore, elucidating temperature-dependent charge carrier dynamics is essential for …
Low-frequency lattice phonons in halide perovskites explain high defect tolerance toward electron-hole recombination
Low-cost solution-based synthesis of metal halide perovskites (MHPs) invariably introduces
defects in the system, which could form Shockley-Read-Hall (SRH) electron-hole …
defects in the system, which could form Shockley-Read-Hall (SRH) electron-hole …
Two-dimensional trilayer heterostructures with cascade dual Z-schemes to achieve efficient hydrogen evolution reaction
Cascade dual Z-schemes for photocatalytic overall water splitting for hydrogen production
are constructed for trilayer Bi/HfSeTe/ZrSe2, Bi/HfSeTe/ZrSe2, and InAs3/HfSeTe/ZrSe2 …
are constructed for trilayer Bi/HfSeTe/ZrSe2, Bi/HfSeTe/ZrSe2, and InAs3/HfSeTe/ZrSe2 …
Rapid interlayer charge separation and extended carrier lifetimes due to spontaneous symmetry breaking in organic and mixed organic–inorganic Dion–Jacobson …
R Shi, R Long, WH Fang… - Journal of the American …, 2023 - ACS Publications
Promising alternatives to three-dimensional perovskites, two-dimensional (2D) layered
metal halide perovskites have proven their potential in optoelectronic applications due to …
metal halide perovskites have proven their potential in optoelectronic applications due to …
Unravelling the Effects of Grain Boundary and Chemical Do** on Electron–Hole Recombination in CH3NH3PbI3 Perovskite by Time-Domain Atomistic Simulation
Advancing organohalide perovskite solar cells requires understanding of carrier dynamics.
Electron–hole recombination is a particularly important process because it constitutes a …
Electron–hole recombination is a particularly important process because it constitutes a …
Advanced capabilities of the PYXAID program: integration schemes, decoherence effects, multiexcitonic states, and field-matter interaction
In our previous work [J. Chem. Theory Comput. 2013, 9, 4959], we introduced the PYXAID
program, developed for the purpose of performing nonadiabatic molecular dynamics …
program, developed for the purpose of performing nonadiabatic molecular dynamics …
Nuclear quantum effects prolong charge carrier lifetimes in hybrid organic–inorganic perovskites
Y Liu, R Long, WH Fang… - Journal of the American …, 2023 - ACS Publications
Hybrid organic–inorganic perovskites (HOIPs) contain light hydrogen atoms that exhibit
significant nuclear quantum effects (NQEs). We demonstrate that NQEs have a strong effect …
significant nuclear quantum effects (NQEs). We demonstrate that NQEs have a strong effect …
Ab initio nonadiabatic molecular dynamics of charge carriers in metal halide perovskites
Photoinduced nonequilibrium processes in nanoscale materials play key roles in
photovoltaic and photocatalytic applications. This review summarizes recent theoretical …
photovoltaic and photocatalytic applications. This review summarizes recent theoretical …