Results 181 to 190 of about 43,553 (307)

Quantum Chemical Topology Analysis of Covalent Interactions in the Hydration of F^- along with the Zinc Finger of NPL4 and Its Application to the Delimitation of QM/MM Boundaries. [PDF]

ACS Omega
Bahena-Méndez CE, Saint-Martin H, McCabe C, Guevara-Vela JM, Rocha-Rinza T.   +4 more
europepmc   +1 more source

Ratiometric Mycotoxin Detection in Living Plants With Dual‐Emissive Nanosensors

Advanced Materials, EarlyView.
A minimally invasive microneedle patch integrates carbon dot‐embedded metal–organic frameworks as nanosensors to detect a key fungal toxin in living plants. The nanosensor produces a ratiometric fluorescence signal that enables early, non‐destructive diagnosis of fungal infection before visible symptoms, offering a new biomaterials‐based strategy for ...
Yuliang Li, Di Shen, Ziyang Huang, Suppanat Puangpathumanond, Calvin Thenarianto, Yue Zhao, Jolly Madathiparambil Saju, Rajani Sarojam, Dongmei Zhou, Tedrick Thomas Salim Lew   +9 more
wiley   +1 more source

A Quantum Theory Atoms in Molecules Study about the Inductive Effect of Substituents in Methane Derivatives

ACS Omega, 2020
Gabriel K. Macedo, Roberto L. A. Haiduke
doaj   +1 more source

Quantum-Chemical Multiligand Simultaneous Docking of Three-Membered Rings in the Active Site of Butyrylcholinesterase. [PDF]

Curr Issues Mol Biol
Jakobović N, Kalinovčić P, Borovec J, Primožič I, Hrenar T.   +4 more
europepmc   +1 more source

Deep Learning Inverse Design of Phase‐Change Reconfigurable Terahertz Metadevices for Multidimensional Secure Communication

Advanced Materials, EarlyView.
A deep learning inverse‐design framework is established to create versatile reconfigurable terahertz metadevices. By synergizing deep learning with phase‐change materials, this approach enables on‐demand customization of multidimensional electromagnetic responses.
Yisheng Dong, Xieyu Chen, Aarthy Nagarajan, Yi Yang, Zhihao Wang, Rui Yu, Chuang Zheng, Chunmei Ouyang, Xueqian Zhang, Tun Cao, Ranjan Singh, Zhen Tian   +11 more
wiley   +1 more source

Functionalized Fullerene Nanomaterials: Evaluating Heteroatom Identity for Enhanced Charge-Transfer and Reactivity. [PDF]

Molecules
Alhuthali AMS, Amin KS, Elhaes H, Ibrahim MA.   +3 more
europepmc   +1 more source

Strengthened Interfacial Coupling Between Self‐Assembled Monolayers and Bulk Heterojunctions Enables Thermally Stable Organic Solar Cells

Advanced Materials, EarlyView.
Molecularly engineered self‐assembled monolayers (SAMs) featuring extended conjugated terminals facilitate superior interfacial coupling with the organic solar cell active layer. By physically anchoring the local morphology, this design suppresses thermal degradation, allowing devices to operate at 85°C for 150 h before degrading to 90% of their ...
Gengxin Du, Zhihong Wang, Songyang Yuan, Wenlin Jiang, Shanchao Ouyang, Chengda Ge, Tian Xia, Yiting Jiang, Nan Zhang, Yidan An, Lingyi Ke, Sai Wing Tsang, Francis R. Lin, Qian Li, Alex K.‐Y. Jen, Xuechen Jiao, Yong Zhang, Hin‐Lap Yip   +17 more
wiley   +1 more source

Investigation of propyl ethanoate + C₆-C₁₀ 1-alkanols: experimental properties, molecular dynamics, and quantum chemical insights. [PDF]

RSC Adv
Almasi M, Vatanparast M, Noubigh A.
europepmc   +1 more source

Measuring and Manipulating Density of States in Two‐Dimensional Materials With Electrochemical Capacitance

Advanced Materials Interfaces, EarlyView.
We report electrochemical quantum capacitance spectroscopy as an ambient, in situ probe for defect‐mediated electronic structure at 2D material interfaces. Using monolayer MoS2, the method resolves band edges and vacancy states, tracks sulfur‐vacancy evolution during hydrogen evolution, and links interfacial density‐of‐states changes to nearly ...
Mengyu Yan, Mitchell Kaiser, Maria L. Sushko, Xiaobin Liao, Hao Tang, Chun‐Chih Tseng, Matthew Yankowitz, Ying Xia, Jihui Yang, Jun Liu   +9 more
wiley   +1 more source

How to Use Quantum Computers for Biomolecular Free Energies. [PDF]

J Chem Theory Comput
Günther J, Weymuth T, Bensberg M, Witteveen F, Teynor MS, Thomasen FE, Sora V, Bro-Jørgensen W, Husistein RT, Erakovic M, Miller M, Weisburn L, Cho M, Eckhoff M, Harrow AW, Krogh A, Van Voorhis T, Lindorff-Larsen K, Solomon G, Reiher M, Christandl M.   +20 more
europepmc   +1 more source