Real-time time-dependent electronic structure theory
Real-time electronic structure methods provide an unprecedented view of electron dynamics
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …
Spectroscopic and theoretical studies on a novel bis (salamo)-like probe for highly effective fluorimetric-colorimetric identification of Fe3+ and Cu2+ in aquo-organic …
YT La, MX Du, LL Gan, Y Zhang, YX Sun… - Spectrochimica Acta Part …, 2024 - Elsevier
A novel bis (salamo)-type sensor FT for fluorescence-colorimetric recognition of Fe 3+/Cu 2+
has been created, which revealed significant fluorescent performance and colorimetric …
has been created, which revealed significant fluorescent performance and colorimetric …
Real-time time-dependent density functional theory for simulating nonequilibrium electron dynamics
The explicit real-time propagation approach for time-dependent density functional theory
(RT-TDDFT) has increasingly become a popular first-principles computational method for …
(RT-TDDFT) has increasingly become a popular first-principles computational method for …
Coordination-driven salamo-salen-salamo-type multinuclear transition metal (II) complexes: synthesis, structure, luminescence, transformation of configuration, and …
YT La, YJ Yan, X Li, Y Zhang, YX Sun… - Inorganic …, 2023 - ACS Publications
A flexible polydentate Salamo-Salen-Salamo hybrid ligand H4L was designed and
synthesized, which has rich pockets (salamo and salen pockets) so that it may have …
synthesized, which has rich pockets (salamo and salen pockets) so that it may have …
Hot-carrier generation in plasmonic nanoparticles: the importance of atomic structure
Metal nanoparticles are attractive for plasmon-enhanced generation of hot carriers, which
may be harnessed in photochemical reactions. In this work, we analyze the coherent …
may be harnessed in photochemical reactions. In this work, we analyze the coherent …
Surface-enhanced raman scattering optophysiology nanofibers for the detection of heavy metals in single breast cancer cells
Mercury (II) ions (Hg2+) and silver ions (Ag+) are two of the most hazardous pollutants
causing serious damage to human health. Here, we constructed surface-enhanced Raman …
causing serious damage to human health. Here, we constructed surface-enhanced Raman …
Simulating electronic excitation and dynamics with real-time propagation approach to TDDFT within plane-wave pseudopotential formulation
We give a perspective on simulating electronic excitation and dynamics using the real-time
propagation approach to time-dependent density functional theory (RT-TDDFT) in the plane …
propagation approach to time-dependent density functional theory (RT-TDDFT) in the plane …
Photodissociation of H2 on Ag and Au Nanoparticles: Effect of Size and Plasmon versus Interband Transitions on Threshold Intensities for Dissociation
This Article provides new insights concerning the simulation of plasmon-driven chemical
reactions using real-time TDDFT based on the tight-binding electronic structure code …
reactions using real-time TDDFT based on the tight-binding electronic structure code …
Effects of Field Strength and Silver Nanowire Size on Plasmon-Enhanced N2 Dissociation
Dissociation of the nitrogen molecule via plasmon-enhanced catalysis using noble metal
nanoparticles has been investigated both experimentally and computationally in recent …
nanoparticles has been investigated both experimentally and computationally in recent …
Electronic and thermal transfer actuating memory catalysis for organic removal by a plasmonic photocatalyst
F Yi, J Ma, C Lin, H Zhang, Y Qian, H Jin… - Chemical Engineering …, 2022 - Elsevier
To take full advantage of solar energy, a memory-catalyst Ag/BiOCl/Ti 3 C 2 was fabricated
using a two-step precipitation method, which performed well in the degradation of …
using a two-step precipitation method, which performed well in the degradation of …