Results 151 to 160 of about 61,301 (268)

Role of Intrinsic Electron Trapping in Negative Charging of Amorphous Alumina

Advanced Functional Materials, EarlyView.
Intrinsic electron trapping in amorphous Al2O3 is examined using hybrid‐DFT models spanning a wide density range. Both spontaneous and thermally activated trapping are identified, with pronounced spontaneous localization in dense, partly crystallized structures.
Jack W. Strand, Kaja H. Hiorth, David Gao, Valeri Afanas'ev, Jaakko Akola, Alexander L. Shluger   +5 more
wiley   +1 more source

Theory-Guided Discovery of Ion-Exchanged Poly(heptazine imide) Photocatalysts Using First-Principles Many-Body Perturbation Theory. [PDF]

J Am Chem Soc
Hajiahmadi Z, Lo Presti A, Naghavi SS, Antonietti M, Pelicano CM, Kühne TD.   +5 more
europepmc   +1 more source

Repartitioned Brillouin-Wigner perturbation theory with a size-consistent second-order correlation energy. [PDF]

J Chem Phys, 2023
Carter-Fenk K, Head-Gordon M.
europepmc   +1 more source

Receptor‐Free Identification of Toxic Gases Enabled by Hygroscopic Aqueous Salt Films

Advanced Functional Materials, EarlyView.
Water as a gas sensor coating sounds impossible—until it stops evaporating. Here, hygroscopic salt solutions (LiCl, LiBr, H3PO4) form non‐drying aqueous films on CNT chemiresistors under ambient air. Gases partition into these liquid layers, sometimes transforming into water, and generate salt‐specific resistance fingerprints across a four‐channel ...
Seongwoo Lee, Yun‐Tae Kim, Hwarang Choi, Sanghwan Park, Seongyeop Lim, Chang Young Lee   +5 more
wiley   +1 more source

An Adaptive Force Matching Potential for Alanine Developed with Møller-Plesset Perturbation Theory and Smooth Fourier Transform Correction Map. [PDF]

J Phys Chem B
Yuan Y, Wang F.
europepmc   +1 more source

Regulated Ion‐Diffusion Hydrogels for Subtle and Multimodal Temperature‐Strain Sensing in Wound Monitoring

Advanced Functional Materials, EarlyView.
A soft, dual‐channel hydrogel patch enables simultaneous detection of wound temperature and strain by integrating ion‐diffusion‐mediated thermoelectric and resistive sensing. The conformal design maintains stable performance during motion, capturing subtle inflammatory and mechanical changes for continuous wound monitoring.
Yu Fang, Xinglong Pan, Zhiwei Li, Wanheng Lu, Chang Liu, Yi Zhou, Guo Tian, Ghim Wei Ho   +7 more
wiley   +1 more source

DNA Triplet Energies by Free Energy Perturbation Theory. [PDF]

J Chem Theory Comput
García-Messeguer R, Navarrete-Miguel M, Martí S, Tuñón I, Roca-Sanjuán D.   +4 more
europepmc   +1 more source

Molecular Doping in the Organic Semiconductor Diindenoperylene: Insights from Many-Body Perturbation Theory. [PDF]

J Phys Chem C Nanomater Interfaces, 2023
Mansouri M, Koval P, Sharifzadeh S, Sánchez-Portal D.   +3 more
europepmc   +1 more source

Intrinsic Photoactive Star ZnPc–Poly(glutamate) Nanoplatforms for Multimodal Glioblastoma Therapy and Brain‐Targeted Delivery

Advanced Functional Materials, EarlyView.
An intrinsic photoactive star‐shaped zinc phtalocyanine‐poly(L‐glutamic acid) (ZnPc‐PGA) nanoplatform for multimodal glioblastoma (GBM) therapy and brain‐targeted elivery. A ZnPc‐PGA‐based multifunctional theranostic nanocarrier platform enables image‐guided, multimodal GBM therapy. ZnPc‐PGA nanocarriers support the integration of fluorescence imaging,
Amina Benaicha‐Fernández, Teodora Ranđelović, Ana Armiñán, Víctor Sebastián, Manuel Fuentes, Cristián Huck‐Iriart, Esther Masiá, Paula Carrascosa‐Marco, Pablo Juanes‐Velasco, Snežana Đorđević, Clara Bayona, Ignacio Ochoa, Maria Medel, Inmaculada Conejos‐Sánchez, María J. Vicent   +14 more
wiley   +1 more source

Local Electronic Correlation in Multicomponent Møller-Plesset Perturbation Theory. [PDF]

J Chem Theory Comput
Hasecke L, Mata RA.
europepmc   +1 more source