Eunji Sim
YOU?
Author Swipe
View article: A dataset of chemical reaction pathways incorporating halogen chemistry
A dataset of chemical reaction pathways incorporating halogen chemistry Open
View article: In Silico Evaluation of Anthraquinone Derivatives as Potential α-amylase and α-glucosidase Inhibitors in Diabetes Mellitus
In Silico Evaluation of Anthraquinone Derivatives as Potential α-amylase and α-glucosidase Inhibitors in Diabetes Mellitus Open
Introduction Diabetes mellitus (DM) is a global health concern associated with impaired glucose metabolism and postprandial hyperglycaemia. Acarbose, an α-amylase and α-glucosidase inhibitor, is widely used but causes gastrointestinal side…
View article: Numerical Simulation Approach for Contact and Interlayer Resistance Effects on Current Distribution in Two-Dimensional Multilayers
Numerical Simulation Approach for Contact and Interlayer Resistance Effects on Current Distribution in Two-Dimensional Multilayers Open
View article: Automated and Efficient Sampling of Chemical Reaction Space
Automated and Efficient Sampling of Chemical Reaction Space Open
Machine learning interatomic potentials (MLIPs) promise quantum‐level accuracy at classical force field speeds, but their performance hinges on the quality and diversity of training data. An efficient and fully automated approach to sample…
View article: Correcting dispersion corrections with density-corrected DFT
Correcting dispersion corrections with density-corrected DFT Open
Almost all empirical parameterizations of dispersion corrections in DFT use only energy errors, thereby mixing functional and density-driven errors. We introduce density and dispersion-corrected DFT (D2C-DFT), a dual-calibration approach t…
View article: Correcting dispersion corrections with density-corrected DFT
Correcting dispersion corrections with density-corrected DFT Open
Almost all empirical parameterizations of dispersion corrections in DFT use only energy errors, thereby mixing functional and density-driven errors. We introduce density and dispersion-corrected DFT (D2C-DFT), a dual-calibration approach t…
View article: CCDC 2286253: Experimental Crystal Structure Determination
CCDC 2286253: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Inside Back Cover: Superatom‐in‐Superatom Nanoclusters: Synthesis, Structure, and Photoluminescence (Angew. Chem. Int. Ed. 33/2023)
Inside Back Cover: Superatom‐in‐Superatom Nanoclusters: Synthesis, Structure, and Photoluminescence (Angew. Chem. Int. Ed. 33/2023) Open
Heterometal doping of metal nanoclusters is a powerful method for tuning their physicochemical properties. Thus far, the metal dopants incorporated into the nanoclusters are limited to group 10–12 metals with closed d-shells. In their Rese…
View article: Innenrücktitelbild: Superatom‐in‐Superatom Nanoclusters: Synthesis, Structure, and Photoluminescence (Angew. Chem. 33/2023)
Innenrücktitelbild: Superatom‐in‐Superatom Nanoclusters: Synthesis, Structure, and Photoluminescence (Angew. Chem. 33/2023) Open
Heterometal doping of metal nanoclusters is a powerful method for tuning their physicochemical properties. Thus far, the metal dopants incorporated into the nanoclusters are limited to group 10–12 metals with closed d-shells. In their Rese…
View article: DC-DFT for Open Shells: How to Deal with Spin Contamination
DC-DFT for Open Shells: How to Deal with Spin Contamination Open
Density functional theory (DFT) is widely used to predict chemical properties, but its accuracy is limited by functional approximations and their approximate self-consistent densities. Density-corrected DFT (DC-DFT) is the study of the err…
View article: CCDC 2116528: Experimental Crystal Structure Determination
CCDC 2116528: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2116529: Experimental Crystal Structure Determination
CCDC 2116529: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2041433: Experimental Crystal Structure Determination
CCDC 2041433: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Superatom‐in‐Superatom Nanoclusters: Synthesis, Structure, and Photoluminescence
Superatom‐in‐Superatom Nanoclusters: Synthesis, Structure, and Photoluminescence Open
We report a new strategy in which a thiolate‐protected Ag 25 nanocluster can be doped with open d‐shell group 8 (Ru, Os) and 9 (Ir) metals by forming metal hydride (RuH 2 , OsH 2 , IrH) superatoms with a closed d‐shell. Structural analyses…
View article: Extending density functional theory with near chemical accuracy beyond pure water
Extending density functional theory with near chemical accuracy beyond pure water Open
Density functional simulations of condensed phase water are typically inaccurate, due to the inaccuracies of approximate functionals. A recent breakthrough showed that the SCAN approximation can yield chemical accuracy for pure water in al…
View article: Synergistic Electronic Structure Modulation in Single-Atomic Ni Sites Dispersed on Ni Nanoparticles Encapsulated in N-Rich Carbon Nanotubes Synthesized at Low Temperature for Efficient Co2 Electrolysis
Synergistic Electronic Structure Modulation in Single-Atomic Ni Sites Dispersed on Ni Nanoparticles Encapsulated in N-Rich Carbon Nanotubes Synthesized at Low Temperature for Efficient Co2 Electrolysis Open
View article: Phospholipid-based nanodrill technology for enhanced intracellular delivery of nano-sized cargos
Phospholipid-based nanodrill technology for enhanced intracellular delivery of nano-sized cargos Open
Nanosized drug delivery systems typically enter the cell via endocytosis. However, a significant amount of the endocytosed cargo cannot effectively escape from the endosome, resulting in drug degradation. Therefore, there are several ongoi…
View article: Electron Donor-Acceptor Type Delayed Fluorescence Emitters with Inverted Singlet and Triplet Excited States
Electron Donor-Acceptor Type Delayed Fluorescence Emitters with Inverted Singlet and Triplet Excited States Open
View article: Conversion between metavalent and covalent bond in metastable superlattices composed of 2D and 3D sublayers
Conversion between metavalent and covalent bond in metastable superlattices composed of 2D and 3D sublayers Open
Reversible conversion over multi-million-times in bond types between metavalent and covalent bonds becomes one of the most promising bases for universal memory. As the conversions have been found in metastable states, extended category of …
View article: Extending density functional theory with near chemical accuracy beyond pure water
Extending density functional theory with near chemical accuracy beyond pure water Open
Density functional simulations of condensed phase water are typically inaccurate, due to the inaccuracies of approximate functionals. A recent breakthrough showed that the SCAN approximation can yield chemical accuracy for pure water in al…
View article: Synthesis and reactivity of novel cinnamonitrile derivatives as reactive UV stabilizers for enhanced light protection and performance of coatings
Synthesis and reactivity of novel cinnamonitrile derivatives as reactive UV stabilizers for enhanced light protection and performance of coatings Open
Ultraviolet (UV) light is generally harmful to human health and organic compounds (for example, plastics) as it deteriorates the long-term stability via photodegradation. Thus, an efficient strategy for reducing light-induced damage is the…
View article: Improving results by improving densities: Density-corrected density functional theory
Improving results by improving densities: Density-corrected density functional theory Open
DFT calculations have become widespread in both chemistry and materials, because they usually provide useful accuracy at much lower computational cost than wavefunction-based methods. All practical DFT calculations require an approximation…
View article: Density-corrected DFT explained: Questions and answers
Density-corrected DFT explained: Questions and answers Open
HF-DFT, the practice of evaluating approximate density functionals on Hartree-Fock densities, has long been used in testing density functional approximations. Density-corrected DFT (DC-DFT) is a general theoretical framework for identifyin…
View article: Ultrafast Carrier–Lattice Interactions and Interlayer Modulations of Bi<sub>2</sub>Se<sub>3</sub> by X-ray Free-Electron Laser Diffraction
Ultrafast Carrier–Lattice Interactions and Interlayer Modulations of Bi<sub>2</sub>Se<sub>3</sub> by X-ray Free-Electron Laser Diffraction Open
As a 3D topological insulator, bismuth selenide (Bi2Se3) has potential applications for electrically and optically controllable magnetic and optoelectronic devices. Understanding the coupling with its topological phas…
View article: Frontispiece: Superatom‐in‐Superatom [RhH@Ag<sub>24</sub>(SPhMe<sub>2</sub>)<sub>18</sub>]<sup>2−</sup> Nanocluster
Frontispiece: Superatom‐in‐Superatom [RhH@Ag<sub>24</sub>(SPhMe<sub>2</sub>)<sub>18</sub>]<sup>2−</sup> Nanocluster Open
Nanoclusters In their Research Article on page 22293, Eunji Sim, Dongil Lee et al. report the incorporation of a rhodium hydride superatom into a cluster superatom to generate a stable superatom-in-superatom [[email protected]24(SR)18]2− n…
View article: Frontispiz: Superatom‐in‐Superatom [RhH@Ag<sub>24</sub>(SPhMe<sub>2</sub>)<sub>18</sub>]<sup>2−</sup> Nanocluster
Frontispiz: Superatom‐in‐Superatom [RhH@Ag<sub>24</sub>(SPhMe<sub>2</sub>)<sub>18</sub>]<sup>2−</sup> Nanocluster Open
Nanocluster Im Forschungsartikel auf S. 22467 berichten Eunji Sim, Dongil Lee et al. über den Einbau eines Rhodiumhydrid-Superatoms in ein Cluster-Superatom zur Erzeugung eines stabilen Superatom-in-Superatom-Nanoclusters, [[email protecte…
View article: CCDC 2020550: Experimental Crystal Structure Determination
CCDC 2020550: Experimental Crystal Structure Determination Open
View article: Ultrafast carrier-lattice interactions and interlayer modulations of Bi2Se3 by X-ray free electron laser diffraction
Ultrafast carrier-lattice interactions and interlayer modulations of Bi2Se3 by X-ray free electron laser diffraction Open
View article: Explaining and Fixing DFT Failures for Torsional Barriers
Explaining and Fixing DFT Failures for Torsional Barriers Open
Most torsional barriers are predicted to high accuracy (about 1kJ/mol) by standard semilocal functionals, but a small subset has been found to have much larger errors. We create a database of almost 300 carbon-carbon torsional barriers, in…
View article: Kohn-sham inversion toolkit
Kohn-sham inversion toolkit Open
A Kohn-Sham (KS) inversion determines a KS potential and orbitals corresponding to a given electron density, a procedure which has applications in developing and evaluating functionals used in density functional theory. Despite the utility…