Results 181 to 190 of about 96,682 (290)

DFT insights into the photovoltaic performance of A-π-A non-fullerene acceptors for organic solar cells. [PDF]

Sci Rep
Khan M, Sarwar F, Gull K, Arshad M, Shafiq I, Arshad MN, Alzahrani KA, Jawaria R.   +7 more
europepmc   +1 more source

ML Workflows for Screening Degradation‐Relevant Properties of Forever Chemicals

Advanced Science, EarlyView.
The environmental persistence of per‐ and polyfluoroalkyl substances (PFAS) necessitates efficient remediation strategies. This study presents physics‐informed machine learning workflows that accurately predict critical degradation properties, including bond dissociation energies and polarizability.
Pranoy Ray, Andrew R. Castillo, Manoj Kolel‐Veetil, Surya R. Kalidindi   +3 more
wiley   +1 more source

Theoretical insights into site-specific heavy-atom effects on MR-TADF emitters: modulation of spin-orbit coupling and color purity. [PDF]

Chem Sci
Ge SJ, Wu JR, Jiang ZQ.
europepmc   +1 more source

PEC‐DFM Hybrid‐Sensor Based on Nanoparticle‐Resolved Estimation for Sensitive and Reversible Glucose Monitoring

Advanced Science, EarlyView.
Abstract The accurate detection of glucose in wound exudate is critically important for monitoring chronic wound healing. While photoelectrochemical (PEC) sensors are widely used, they often suffer from material degradation caused by redox reactions during operation. Herein, we introduce a dark‐field microscopy (DFM) setup integrated with a PEC system,
Zihao Zhang, Junzheng Liu, Qinggong Wu, Yuan Zeng, Gang Xiao, Zhao Yue, Zhigang Zang, Shuang Zhao   +7 more
wiley   +1 more source

First principles electronic transport study of triacetone triperoxide adsorbed on Ti₃C₂O₂ and Ti₃C₂F₂ MXene monolayers. [PDF]

Discov Nano
Tomović AŽ, Djurišić I, Dražić MS, Jovanović VP, Zikic R.   +4 more
europepmc   +1 more source

Molecularly Engineered Phenoxazinone‐Skeleton Cascade‐Activated NIR Probes for Monitoring Fe2+/Viscosity in Ferroptosis‐Mediated Parkinson's Disease

Advanced Science, EarlyView.
A series of Fe2+/viscosity cascade‐activated NIR fluorescence probes (NP1–5) are synthesized, and NP3 is selected for its optimal properties. To verify application of NP3 in ferroptosis intervention in PD, PQR NPs, is constructed by NP3 and quercetin self‐assembling.
Lixia Guo, Tao Liu, Hongfei Wang, Qi Gao, Zhaobo Yang, Zumeng Wang, Chenlong Li, Yubing Kang, Kahleong Lim, Wen Liu, Li Lu, Chengwu Zhang   +11 more
wiley   +1 more source

Electronic Descriptors Governing Binding Energies of Bidentate Aromatic Ligands with Metal Cations: Insights from DFT and Statistical Analysis. [PDF]

J Phys Chem A
Zhang D, Patel M, Alexopoulos K, Karamalidis AK.   +3 more
europepmc   +1 more source

Reinforcement of Cathode Interface Using a Dipolar Small Molecule for Enhancing Operational Stability of Perovskite Solar Cells

Advanced Science, EarlyView.
We report a high‐dipole interlayer, MQPPO, that simultaneously improves efficiency and stability in perovskite solar cells. Its strong interfacial dipole enhances photovoltaic performance, while its uniform coverage and strong interaction with Ag effectively suppress AgI formation, ensuring long‐term stability under moisture and thermal stress.
Dong Hyun Lee, Seok Woo Lee, Min Jun Choi, Ramesh Kumar Chitumalla, Sang Eun Yoon, Gyeong G. Jeon, Juan Anthony Prayogo, Dong Won Kim, Joonkyung Jang, Jinhee Heo, Dong Wook Chang, Jong H. Kim   +11 more
wiley   +1 more source

A detailed comparison of ΔSCF methods with the constraint-based orbital-optimized excited state method. [PDF]

Commun Chem
Lemke Y, Kussmann J, Ochsenfeld C.
europepmc   +1 more source

Efficient Screening of Organic Singlet Fission Molecules Using Graph Neural Networks

Advanced Science, EarlyView.
A high‐throughput screening framework based on graph neural networks (GNNs) and multi‐level validation facilitates the identification of singlet fission (SF) candidates. By efficiently predicting excitation energies across 20 million molecules, and integrating TDDFT calculations, synthetic accessibility assessments, and GW+BSE calculations, this ...
Li Fu, Longfei Lv, Fan Zhang, Si Zhou, Weiwei Gao, Jijun Zhao   +5 more
wiley   +1 more source