Seoul National University · Physics and Astronomy
Professor Seunghoon Lee's research lab specializes in the development and application of advanced quantum chemical methods, particularly focusing on time-dependent density functional theory (TDDFT) and its extensions for challenging electronic structure problems. The lab pioneers innovative approaches such as mixed-reference spin-flip TDDFT (MRSF-TDDFT) to overcome limitations in describing diradicals, conical intersections, doubly excited states, and core-level excitations—key challenges in quantum chemistry. By integrating analytic energy gradients, efficient algorithms for overlap integrals, and nonadiabatic coupling calculations, the lab enables accurate and practical simulations of excited-state dynamics and geometry optimizations. Their work bridges theoretical rigor with computational efficiency, advancing predictive capabilities in quantum chemistry and materials science.
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Incorporation of catalytically active materials into plasmonic metal nanostructures can efficiently merge the reactivity and energy-harvesting abilities of both types of materials for visible light photocatalysis. Herein, we explore the influence of electromagnetic hotspots in the ability of plasmonic core–shell colloidal structures to induce chemical transformations. For this study, we developed a synthetic strategy for the fabrication of Au nanoparticle (NP) trimers in aqueous solution through
Due to their broken symmetry, chiral plasmonic nanostructures have unique optical properties and numerous applications. However, there is still a lack of comprehension regarding how chirality transfer occurs between circularly polarized light (CPL) and these structures. Here, we thoroughly investigate the plasmon-assisted growth of chiral nanoparticles from achiral Au nanocubes (AuNCs) via CPL without the involvement of any chiral molecule stimulators. We identify the structural chirality of our
Designing plasmonic hollow colloids with small interior nanogaps would allow structural properties to be exploited that are normally linked to an ensemble of particles but within a single nanoparticle. Now, a synthetic approach for constructing a new class of frame nanostructures is presented. Fine control over the galvanic replacement reaction of Ag nanoprisms with Au precursors gave unprecedented Au particle-in-a-frame nanostructures with well-defined sub-2 nm interior nanogaps. The prepared n
Designing controlled hybrid nanoarchitectures between plasmonic and catalytic materials is of paramount importance to fully exploit each function of constituent materials. This study reports a new synthetic strategy for the realization of colloidal clusters of core-shell nanoparticles with plasmonic cores and catalytically active shells. The Au@M (M = Pd or Pt) nanoparticle clusters (NPCs) with a high density of sub-1 nm interparticle gaps are successfully prepared by the deposition of M shells
A facile aqueous synthesis method for the preparation of Au nanoparticle clusters by the controlled galvanic replacement of Ag nanoparticles with Au precursors is described. The prepared clusters showed both significantly enhanced surface-enhanced Raman scattering activity and stability.
Abstract Devising colloidal nanoparticle assemblies with finely tuned topological parameters is critical to the development of efficient and reliable plasmonic platforms that can enable promising applications, such as surface‐enhanced Raman scattering (SERS). Here, we report a facile synthesis strategy for the preparation of stable colloidal clusters of Au nanoparticles (Au NPCs) with well‐controlled structural parameters, including the average number and size of constituent nanoparticles and th
The recently developed MRSF-TDDFT method is capable of alleviating the major limitations of the DFT, standard linear-response TDDFT as well as the original SF-TDDFT methods, thus providing a promising protocol for computing a wide range of molecular systems, from weakly correlated to strongly correlated. In this chapter, the main aspects of the new methodology are documented and the advantages of using it are highlighted. The authors have shown a way of expanding the response space by combining
Radical-polar crossover (RPC) is a valuable mechanistic tool for revitalizing traditional radical and polar chemistries by integrating them. However, transitioning from radical to polar pathways across multiple redox events requires precise redox potential matching between the reaction components (catalysts and substrates), which inherently limits the scope of these transformations. Here, we present a cooperative catalytic platform that diverts the key RPC mechanism from outer-sphere to inner-sp
An unrestricted version of Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory (UMRSF-TDDFT) was developed based on unrestricted Kohn-Sham orbitals (UKS) with a new molecular orbital (MO) reordering scheme. Additionally, a simple yet accurate method for estimating ⟨<i>S</i><sup>2</sup>⟩ expectation values was devised. UMRSF-TDDFT was benchmarked against cases where DFT, TDDFT, and SF-TDDFT traditionally fail to provide accurate descriptions. In an application to the ground and exc
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