A5101607947- Advanced Chemical Physics Studies
- Advanced NMR Techniques and Applications
- Spectroscopy and Quantum Chemical Studies
- Protein Structure and Dynamics
- Advanced Memory and Neural Computing
- Phase-change materials and chalcogenides
- Topological Materials and Phenomena
- Electrocatalysts for Energy Conversion
- Nanopore and Nanochannel Transport Studies
- Advanced Physical and Chemical Molecular Interactions
- Advanced Condensed Matter Physics
- Electronic and Structural Properties of Oxides
- Inorganic Fluorides and Related Compounds
- Advanced battery technologies research
- Molecular spectroscopy and chirality
- Advanced Thermoelectric Materials and Devices
- Transition Metal Oxide Nanomaterials
- High-pressure geophysics and materials
- Quantum, superfluid, helium dynamics
- 2D Materials and Applications
- CO2 Reduction Techniques and Catalysts
- Advancements in Battery Materials
- Ion channel regulation and function
- Electrochemical Analysis and Applications
- Physics of Superconductivity and Magnetism
Yonsei University
2021-2025
Density functional simulations of condensed phase water are typically inaccurate, due to the inaccuracies approximate functionals. A recent breakthrough showed that SCAN approximation can yield chemical accuracy for pure in all its phases, but only when density is corrected. This a crucial step toward first-principles biosimulations. However, weak dispersion forces ubiquitous and play key role noncovalent interactions among biomolecules, not included new approach. Moreover, naïve inclusion...
Practical density-corrected density functional theory (DC-DFT) calculations rely on Hartree-Fock (HF) densities, which can be computationally expensive for systems with over a hundred atoms. We extend the applicability of HF-DFT using dual-basis method, where matrix from smaller basis set is used to estimate HF solution larger set. Benchmarks many systems, including GMTKN55 database main-group chemistry, and L7 S6L data sets large molecular demonstrate efficacy our approach. apply method...
Almost all empirical parametrizations of dispersion corrections in DFT use only energy errors, thereby mixing functional and density-driven errors. We introduce density dispersion-corrected (D2C-DFT), a dual-calibration approach that accounts for delocalization errors when parametrizing interactions. simply exclude density-sensitive reactions from the training data. find significant reduction both variation among several semilocal functionals their global hybrids tailored are employed with...
As a 3D topological insulator, bismuth selenide (Bi2Se3) has potential applications for electrically and optically controllable magnetic optoelectronic devices. Understanding the coupling with its phase requires studying interactions of carriers lattice on time scales down to subpicosecond regime. Here, we investigate ultrafast carrier-induced contractions interlayer modulations in Bi2Se3 thin films by time-resolved diffraction using an X-ray free-electron laser. The contraction depends...
Reversible conversion over multimillion times in bond types between metavalent and covalent bonds becomes one of the most promising bases for universal memory. As conversions have been found metastable states, an extended category crystal structures from stable states via redistribution vacancies, research on kinetic behavior vacancies is highly demand. However, it remains lacking due to difficulties with experimental analysis. Herein, direct observation evolution chemical clarifies by...
Practical density-corrected density functional theory (DC-DFT) calculations rely on Hartree-Fock (HF) densities, which can be computationally expensive for systems with over a hundred atoms. We extend the applicability of HF-DFT using dual-basis method, where matrix from smaller basis set is used to estimate HF solution larger set. Benchmarks many systems, including GMTKN55 database main-group chemistry, and L7 S6L datasets large molecular demonstrate efficacy our approach. apply method both...
Redox flow batteries (RFBs) provide an attractive solution for large-scale energy buffering and storage. This report describes the development of nonaqueous RFBs based on trimetallic coordination cluster compounds: [Ru2M(μ3-O)(CH3CO2)6(py)3] (M = Ru, Mn, Co, Ni, Zn). The all-ruthenium complex exhibited stable battery cycles in anolyte–catholyte symmetric operation, with rarely observed multielectron storage a single molecule. Moreover, holds modularly tunable synthetic handles systematic...
Almost all empirical parameterizations of dispersion corrections in DFT use only energy errors, thereby mixing functional and density-driven errors. We introduce density dispersion-corrected (D2C-DFT), a dual-calibration approach that accounts for delocalization errors when parametrizing interactions. simply exclude density-sensitive reactions from the training data. find significant reduction both variation among several semilocal functionals their global hybrids tailored are employed with...
Density functional simulations of condensed phase water are typically inaccurate, due to the inaccuracies approximate functionals. A recent breakthrough showed that SCAN approximation can yield chemical accuracy for pure in all its phases, but only when density is corrected. This a crucial step toward first-principles biosimulations. However, weak dispersion forces ubiquitous and play key role noncovalent interactions among biomolecules, not included new approach. Moreover, na\"ive inclusion...
Abstract As a 3D topological insulator, bismuth selenide (Bi2Se3) has potential applications for electrically and optically controllable magnetic optoelectronic devices. Understanding the coupling with its phase requires studying interactions of carriers lattice on time scales down to sub-picosecond regime. Here we use an X-ray free-electron laser perform time-resolved diffraction investigate ultrafast carrier-induced contractions interlayer modulations in Bi2Se3 thin films. The contraction...
Abstract We provide a simple and systematic computational model to study ion channel permeability using density functional theory. While existing models with hard‐wall steric hindrance factor work reasonably well for large ions, they severely inhibit the permeation of small ions through pores. Here, by introducing that allows pore expansion due intrinsically soft transfer walls, new accurately describes effect stemming from flexible wall. Most importantly, soft‐wall works wide range ionic...