https://scholarworks.unist.ac.kr/handle/201301/14 Wed, 08 Apr 2026 00:30:22 GMT 2026-04-08T00:30:22Z https://scholarworks.unist.ac.kr/handle/201301/91283 Title: Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics Author(s): Cigrang, Léon L.E.; Curchod, Basile F.E.; Ingle, R. A.; Kelly, Aaron; Mannouch, Jonathan R.; Accomasso, Davide; Alijah, Alexander; Barbatti, Mario; Chebbi, Wiem; Došlić, Nadja; Eklund, Elliot C.; Fernández-Alberti, Sebastián; Freibert, Antonia; González, Leticia; Granucci, Giovanni; Hernández, Federico J.; Hernández-Rodríguez, Javier; Jain, Amber; Janoš, Jiří; Kassal, Ivan; Kirrander, Adam; Lan, Zhenggang; Larsson, Henrik R.; Lauvergnat, David L.; Le Dé, Brieuc; Lee, Yeha; Maitra, Neepa T.; Min, Seung Kyu; Peláez Ruiz, Daniel; Picconi, David; Qiu, Zixing; Raucci, Umberto; Robertson, Patrick A.; Sangiogo-Gil, Eduarda; Sapunar, Marin; Schürger, Peter; Sinnott, Patrick; Tretiak, Sergei; Tikku, Arkin; Vindel-Zandbergen, Patricia; Worth, Graham A.; Agostini, Federica; Gómez, Sandra; Ibele, Lea Maria; Prlj, Antonio Abstract: 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 most suitable theoretical approach from the wide array of available techniques is not a trivial task. The challenge is further complicated by the lack of systematic method comparisons and rigorous testing on realistic molecular systems. This absence of comprehensive molecular benchmarks remains a major obstacle to advances within the field of nonadiabatic molecular dynamics. A CECAM workshop, Standardizing Nonadiabatic Dynamics: Towards Common Benchmarks, was held in May 2024 to address this issue. This Perspective highlights the key challenges identified during the workshop in defining molecular benchmarks for nonadiabatic dynamics. Specifically, this work outlines some preliminary observations on essential components needed for simulations and proposes a roadmap aiming to establish, as an ultimate goal, a community-driven, standardized molecular benchmark set. © 2025 The Authors. Published by American Chemical Society. https://creativecommons.org/licenses/by/4.0/ Thu, 31 Jul 2025 15:00:00 GMT https://scholarworks.unist.ac.kr/handle/201301/91283 2025-07-31T15:00:00Z https://scholarworks.unist.ac.kr/handle/201301/91255 Title: Self-Assembled Nanomaterials for ER-Targeted Cancer Therapy: From Molecular Design to Therapeutic Applications Author(s): Hasan, Md Sajid; Seu, Min-Seok; Lee, Jaemo; Gothwal, Suraj; Dhasaiyan, Prabhu; Ryu, Ja-Hyoung Abstract: The endoplasmic reticulum (ER) is essential for protein folding, lipid metabolism, calcium homeostasis, and cellular stress signaling. Cancer cells endure chronic ER stress from elevated metabolic demands and oxidative conditions, adapting ER pathways to evade apoptosis, while promoting growth, survival, and drug resistance. This dysregulated ER state presents a strategic therapeutic target. Self-assembled nanomaterials provide precise ER localization, significantly enhancing treatment efficacy while reducing systemic toxicity. This review details recent advances in their design for ER-targeted cancer therapy, focusing on in situ assembly (stimulus-driven intracellular formation) and preassembled nanostructures constructed from peptides, polymers, and small molecules. Therapeutic applications encompass chemotherapy, photodynamic therapy, bioimaging, immunotherapy, and nanovaccines. Key challenges to clinical translation-including in vivo delivery efficiency, targeting specificity, and regulatory requirements-are thoroughly examined, alongside promising directions in programmable, multiorganelle-targeting, and bioresponsive nanomedicines. By integration of self-assembly principles with ER stress biology, these platforms establish a robust foundation for precise, patient-tailored cancer therapies. Sat, 28 Feb 2026 15:00:00 GMT https://scholarworks.unist.ac.kr/handle/201301/91255 2026-02-28T15:00:00Z https://scholarworks.unist.ac.kr/handle/201301/91173 Title: Interlayer coupling induced ferroelectricity in bilayer α-As Author(s): Park, In Kee; Lee, Geunsik Abstract: Ferroelectric (FE) instability in the puckered lattice of arsenic (α-As) is investigated using density functional theory (DFT) calculations. A bilayer (BL) structure with the most stable AA-stacked configuration is found to exhibit spontaneous ferroelectric polarization arising from an intralayer distortion analogous to that observed in α-Bi monolayers. Unlike conventional two-dimensional (2D) ferroelectricity, which is typically driven by sliding-induced charge transfer, the observed polarization in α-As primarily originates from a lattice contraction along the armchair direction caused by inverted band occupation facilitated through interlayer electron hopping. The calculated polarization reaches 0.63 × 10−10 C/m with the associated transition barrier 5.4 meV/u.c., and our molecular dynamics simulations using machine-learned interatomic potential show the FE ordering persisting up to ∼100 or 300 K under a uniaxial compression of 0% or −4%, respectively. These results provide new insight into distinct mechanism of 2D ferroelectricity governed by interlayer electronic coupling. Sat, 28 Feb 2026 15:00:00 GMT https://scholarworks.unist.ac.kr/handle/201301/91173 2026-02-28T15:00:00Z https://scholarworks.unist.ac.kr/handle/201301/90792 Title: Partial 13C isotopic labeling of carbon Materials: Why ∼20-50 at% is sufficient Author(s): Ruoff, Rodney S. Abstract: Carbon-13 (C-13) isotopic labeling is a central experimental tool in carbon materials research, yet commercially available labeled carbon precursors are most often supplied at enrichment levels exceeding 99 at% C-13, at substantial cost. Here it is argued that, for a broad range of studies involving diamond, diamond-like carbon, graphite, graphene, carbon nanotubes, porous carbons, amorphous carbons, and mixed sp/sp(2) carbon networks, such extreme isotopic purity is frequently unnecessary. Instead, enrichment in the range of approximately similar to 20-50 at%-and in some cases even lower-often provides sufficient isotopic contrast to enable spectroscopic sensitivity, growth-mechanism discrimination, and carbon-source attribution. The analysis highlights why the scientific return of isotopic labeling saturates well below isotopic purity and why broader availability of partially enriched carbon feedstocks would benefit the carbon materials community. Sat, 28 Feb 2026 15:00:00 GMT https://scholarworks.unist.ac.kr/handle/201301/90792 2026-02-28T15:00:00Z