Seung Kyu Min
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View article: Bayesian E(3)-Equivariant Interatomic Potential with Iterative Restratification of Many-body Message Passing
Bayesian E(3)-Equivariant Interatomic Potential with Iterative Restratification of Many-body Message Passing Open
Machine learning potentials (MLPs) have become essential for large-scale atomistic simulations, enabling ab initio-level accuracy with computational efficiency. However, current MLPs struggle with uncertainty quantification, limiting their…
View article: Outside Front Cover: Highly Selective Adsorption of Para‐Xylene, Ethylbenzene, and Explicit Exclusion of Ortho‐Xylene from Xylene Isomers Using a Pillar‐Layered MOF with Tuned Pore Channels (Angew. Chem. Int. Ed. 39/2025)
Outside Front Cover: Highly Selective Adsorption of Para‐Xylene, Ethylbenzene, and Explicit Exclusion of Ortho‐Xylene from Xylene Isomers Using a Pillar‐Layered MOF with Tuned Pore Channels (Angew. Chem. Int. Ed. 39/2025) Open
View article: Outside Front Cover: Highly Selective Adsorption of Para‐Xylene, Ethylbenzene, and Explicit Exclusion of Ortho‐Xylene from Xylene Isomers Using a Pillar‐Layered MOF with Tuned Pore Channels
Outside Front Cover: Highly Selective Adsorption of Para‐Xylene, Ethylbenzene, and Explicit Exclusion of Ortho‐Xylene from Xylene Isomers Using a Pillar‐Layered MOF with Tuned Pore Channels Open
View article: Rotor-stator repulsion and medium-induced dephasing enhance and equalise the quantum efficiency of a fluorinated photon-only rotary motor
Rotor-stator repulsion and medium-induced dephasing enhance and equalise the quantum efficiency of a fluorinated photon-only rotary motor Open
Classical light-driven rotary molecular motors harness the energy of light for a range of applications; however, they require heat to function. Recently, a photon-only motor that uses only two photoisomerisation steps to complete a rotary …
View article: Highly Selective Adsorption of Para‐Xylene, Ethylbenzene, and Explicit Exclusion of Ortho‐Xylene from Xylene Isomers Using a Pillar‐Layered MOF with Tuned Pore Channels
Highly Selective Adsorption of Para‐Xylene, Ethylbenzene, and Explicit Exclusion of Ortho‐Xylene from Xylene Isomers Using a Pillar‐Layered MOF with Tuned Pore Channels Open
Xylene isomer separation is a long‐standing challenge due to the nearly identical properties of para‐xylene (PX), meta‐xylene (MX), ortho‐xylene (OX), and ethylbenzene (EB). Here, we report a rationally designed pillar‐layered metal–organi…
View article: Highly Selective Adsorption of Para‐Xylene, Ethylbenzene, and Explicit Exclusion of Ortho‐Xylene from Xylene Isomers Using a Pillar‐Layered MOF with Tuned Pore Channels
Highly Selective Adsorption of Para‐Xylene, Ethylbenzene, and Explicit Exclusion of Ortho‐Xylene from Xylene Isomers Using a Pillar‐Layered MOF with Tuned Pore Channels Open
Xylene isomer separation is a long‐standing challenge due to the nearly identical properties of para‐xylene (PX), meta‐xylene (MX), ortho‐xylene (OX), and ethylbenzene (EB). Here, we report a rationally designed pillar‐layered metal–organi…
View article: Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics
Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics Open
Simulating the coupled electronic and nuclear response of a molecule to light excitation requires the application of nonadiabatic molecular dynamics. However, when faced with a specific photophysical or photochemical problem, selecting the…
View article: Recent Developments in DFTB+, a Software Package for Efficient Atomistic Quantum Mechanical Simulations
Recent Developments in DFTB+, a Software Package for Efficient Atomistic Quantum Mechanical Simulations Open
DFTB+ is a flexible, open-source software package developed by its community, designed for fast and efficient atomistic quantum mechanical simulations. It employs various methods that approximate density functional theory (DFT), such as de…
View article: Dynamics of a light-driven molecular rotary motor in an optical cavity
Dynamics of a light-driven molecular rotary motor in an optical cavity Open
Light-driven rotary molecular motors transform the energy of light to mechanical motion (rotation) of one part of the molecule with respect to another. For a long while, various stimuli orthogonal to the motor's source of energy were used …
View article: Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics
Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics Open
Simulating the coupled electronic and nuclear response of a molecule to light excitation requires the application of nonadiabatic molecular dynamics. However, when faced with a specific photophysical or photochemical problem, selecting the…
View article: Rapid and precise synthesis of acrylic polymers driven by visible light
Rapid and precise synthesis of acrylic polymers driven by visible light Open
Conical intersection-mediated photoiniferter RAFT enables low radical concentration conditions for rapid and precise acrylic polymerization under elevated temperature, while integration with flow chemistry ensures both scalability and cont…
View article: Hidden route of protein damage through oxygen-confined photooxidation
Hidden route of protein damage through oxygen-confined photooxidation Open
View article: Sparse Gaussian process based machine learning first principles potentials for materials simulations: Application to batteries, solar cells, catalysts, and macromolecular systems
Sparse Gaussian process based machine learning first principles potentials for materials simulations: Application to batteries, solar cells, catalysts, and macromolecular systems Open
To design new materials and understand their novel phenomena, it is imperative to predict the structure and properties of materials that often rely on first-principles theory. However, such methods are computationally demanding and limited…
View article: Pressure enabled organic reactions via confinement between layers of 2D materials
Pressure enabled organic reactions via confinement between layers of 2D materials Open
Confinement of reactants within nanoscale spaces of low-dimensional materials has been shown to provide reorientation of strained reactants or stabilization of unstable reactants for synthesis of molecules and tuning of chemical reactivity…
View article: Machine Learning Nonadiabatic Dynamics: Eliminating Phase Freedom of Nonadiabatic Couplings with the State-Intraction State-Averaged Spin-Restricted Ensemble-Referenced Kohn-Sham Approach
Machine Learning Nonadiabatic Dynamics: Eliminating Phase Freedom of Nonadiabatic Couplings with the State-Intraction State-Averaged Spin-Restricted Ensemble-Referenced Kohn-Sham Approach Open
Excited-state molecular dynamics (ESMD) simulations near conical intersections (CIs) pose significant challenges when using machine learning potentials (MLPs). Although MLPs have gained recognition for their integration into mixed quantum-…
View article: Impact of solvation on the photoisomerisation dynamics of a photon-only rotary molecular motor
Impact of solvation on the photoisomerisation dynamics of a photon-only rotary molecular motor Open
View article: Oxygen-confined photooxidation represents a novel form of oxidative protein damage
Oxygen-confined photooxidation represents a novel form of oxidative protein damage Open
Oxidative modifications can disrupt protein folds and functions and are strongly associated with human aging and diseases. Conventional oxidation pathways typically involve the free diffusion of reactive oxygen species (ROS), which primari…
View article: Hidden route of protein damage through confined oxygen gas
Hidden route of protein damage through confined oxygen gas Open
Oxidative modifications can severely impair protein structure, fold, and function, closely linked to human aging and diseases. Conventional oxidation pathways typically involve the free diffusion of reactive oxygen species (ROS), followed …
View article: Zeolitic Imidazolate Frameworks as Solid-State Nanomachines
Zeolitic Imidazolate Frameworks as Solid-State Nanomachines Open
Machines have continually developed with the needs of daily life and industrial applications. While the careful design of molecular-scale devices often displays enhanced properties along with mechanical movements, controlling mechanics wit…
View article: CCDC 2122048: Experimental Crystal Structure Determination
CCDC 2122048: 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 2122054: Experimental Crystal Structure Determination
CCDC 2122054: 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 2122056: Experimental Crystal Structure Determination
CCDC 2122056: 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 2122055: Experimental Crystal Structure Determination
CCDC 2122055: 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 2122050: Experimental Crystal Structure Determination
CCDC 2122050: 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 2122046: Experimental Crystal Structure Determination
CCDC 2122046: 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 2122057: Experimental Crystal Structure Determination
CCDC 2122057: 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 2122049: Experimental Crystal Structure Determination
CCDC 2122049: 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 2122045: Experimental Crystal Structure Determination
CCDC 2122045: 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 2122051: Experimental Crystal Structure Determination
CCDC 2122051: 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 2122052: Experimental Crystal Structure Determination
CCDC 2122052: 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 …