Research
Research
Research
Research
176+ open-access research outputs.
The dynamics of water in electrolyte solutions exhibits a striking, ion-specific anomaly: the diffusion coefficient of water is enhanced relative to the neat liquid in chaotropic CsI solutions, yet su…
Microalgae are an abundant bioorganic material source and play a significant role in life on Earth by conducting photosynthesis for carbon dioxide (CO2) capture and its conversion to oxygen (O2). In t…
Personal care formulations often contain synthetic and non-biodegradable ingredients, such as silicone and mineral oils, which can offer a unique performance. However, due to regulations like the EU b…
Exciton transfer dynamics between chromophores depends on excitonic coupling, which is governed by relative orientation between the chromophores. While the excitonic coupling is treated as a static pa…
Hydrogen bonds and other non-covalent interactions play a crucial role in maintaining the structural integrity and functionality of biological macromolecules such as proteins and nucleic acids. Accura…
All-atom molecular simulation serves as a quintessential ``computational microscope'' for understanding the machinery of life, yet it remains fundamentally limited by the trade-off between quantum-mec…
Coulomb explosion imaging (CEI) is a powerful experimental technique that maps a molecule's geometric structure onto the momenta of ionic molecular fragments produced by rapid multiple ionization. Her…
The use of bioceramics as hard tissue substitutes is extensive due to their excellent biocompatible and osteogenic behaviors. Among various bioceramics, Ca-Mg silicates are unique from the viewpoints …
Accurate determination of transition states is central to an understanding of reaction kinetics. Double-endpoint methods where both initial and final states are specified, such as the climbing image n…
The emergence of artificial intelligence (AI) accelerators like NVIDIA Tensor Cores offers new opportunities to speed up tensor-heavy scientific computations. However, applying them to quantum chemist…
At model water--vapor and water--solid interfaces, molecular ordering leads to charge oscillations and, thereby, to a spatially varying electrostatic potential. Atomistic simulations indicate that suc…
We present a theoretical investigation of ion-induced Coulomb explosion imaging (CEI) of pyridazine molecules driven by energetic C$^{5+}$ projectiles, using time-dependent density-functional theory (…
Interpretable reaction coordinates are essential for understanding rare conformational transitions in molecular dynamics. The Atomistic Mechanism Of Rare Events in Molecular Dynamics (AMORE-MD) framew…
We formulate a time-dependent density functional theory for the coupled dynamics of electrons and nuclei that goes beyond the Born-Oppenheimer (BO) approximation. We prove that the time-dependent marg…
A deeper understanding of the cathode electrolyte interphase (CEI) formation mechanism is essential to elucidate battery degradation. Here, we combine Liquid Electrochemical Transmission Electron Micr…
Accurate modeling of aqueous monovalent ions is essential for understanding the function of biomolecules, such as nucleic acid stability and binding of charged drugs to protein targets. The 1D and 3D …
Coulomb explosion imaging (CEI) is a powerful technique for capturing the real-time motion of individual atoms during ultrafast photochemical reactions. CEI generates high-dimensional data with natura…
Solar-driven water electrolysis requires high-performance photoelectrodes that exhibit excellent photoabsorption, superior charge transport, and optimized thermal management. In this work, we conducte…
Sampling strategies in diffusion models are critical to molecular generation yet remain relatively underexplored. In this work, we investigate a broad spectrum of sampling methods beyond conventional …
Frozen Density Embedding Theory (FDET) [Wesolowski {\it Phys. Rev. A} {\bf 77}, 012504 (2008)] provides the interpretation of the eigenvalue equations for an embedded $N'$-electron wavefunction, in wh…
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