Results 201 to 210 of about 1,180,755 (291)

A Novel Graphitic Biochar Derived from Banana Peels for Efficient PFAS Removal: Mechanistic Insight from Integrated Experiments and DFT Calculations. [PDF]

Toxics
Wei LY, Wu RM, Liu ZZ, Peng FJ, Hu JJ, Pan CG.   +5 more
europepmc   +1 more source

Direct Growth of 2D Bilayers on Au(111) for Low‐Coercive Sliding Ferroelectricity

Advanced Materials, EarlyView.
Controlled CVD growth of stacking‐defined bilayer ReS2 on Au(111) enables parallel‐stacked bilayers with intrinsic sliding ferroelectricity, a strong piezoelectric response, and an ultralow coercive voltage. Atomic‐resolution imaging and in situ measurements further reveal the decisive role of clean interfaces in achieving low‐barrier ferroelectric ...
Honglin Chen, Ke Yang, Yuhuan Li, Lingli Huang, Tianren Chen, Ming Yang, Jiong Zhao, Thuc Hue Ly   +7 more
wiley   +1 more source

Bridging Between Japan-Originated Inorganic Chemistry Theories and the Latest DFT Calculations. [PDF]

Molecules
Akitsu T.
europepmc   +1 more source

Adsorption‐Engineered Hydrocarbon Ionomers for Durable Proton‐Exchange Membrane Fuel Cells

Advanced Materials, EarlyView.
Hydrocarbon ionomers suffer from oxidation‐driven interfacial degradation in PEM fuel cell cathodes, leading to catalyst instability. Here, adsorption‐engineered poly(fluorene) ionomers decouple interfacial anchoring from oxidative degradation, enabling strong catalyst–ionomer interactions while resisting electrochemical oxidation.
Heemin Park, Kate Chen, Su Min Ahn, Hengquan Guo, Cy Fujimoto, Jong‐Ho Choi, Lynda Amichi, Danah Kim, Seung Geol Lee, Xiaojing Wang, Jacob S. Spendelow, Sun Young Kang, Panagiotis Bexis, Eun Joo S. Park, Yu Seung Kim   +14 more
wiley   +1 more source

Multiple Dimerization Modes in Thiocarboxylate Paddlewheel Complexes: A Comprehensive View of Energy Landscapes from DFT Calculations and Statistics. [PDF]

Chemistry
Mironova O, Bellini G, Nicolini A, Cornia A.   +3 more
europepmc   +1 more source

Tailoring Symmetry Breaking in Engineered van der Waals Superlattices

Advanced Materials, EarlyView.
We pioneer a scheme to tailor superpotentials in graphene based on intrinsic substrate electronic orders rather than twist angle. The resulting superpotential folds graphene's Dirac cones to either Γ$\Gamma$ or K‐points, leading to distinct symmetry behaviors.
Keda Jin, Lennart Klebl, Zachary A. H. Goodwin, Junting Zhao, Felix Lüpke, Dante M. Kennes, Jose Martinez‐Castro, Markus Ternes   +7 more
wiley   +1 more source

Computational identification of novel SIRT4 inhibitors for diabetic nephropathy using pharmacophore modeling, molecular simulations, and DFT calculations. [PDF]

PLoS One
He W, Chen J.
europepmc   +1 more source

Active Phase of Nickel Electrocatalysts Driving Alkaline Hydrogen Evolution

Advanced Materials, EarlyView.
Using depth‐resolved and operando spectroscopic measurements coupled with electrochemical mass spectrometry, the authors uncover the critical role of sub‐surface oxidised species in increasing the activity and durability of Ni‐based cathodes for hydrogen evolution.
Yifeng Wang, Eleanor Ender, Santosh Kumar, Cindy Tseng, Guangmeimei Yang, Boxi Ye, Caiwu Liang, Youli Yu, Norton West, Inderjeet Chauhan, Jun H. Ng, Sid Halder, Sang Gu Ji, Georg Held, Mary P. Ryan, Katie L. Moore, Alex S. Walton, Reshma R. Rao   +17 more
wiley   +1 more source

New Zinc(II) Coordination Compound with 1,10-Phenanthroline and Maleate: Comprehensive Structural Analysis, Periodic-DFT Calculations, and Evaluation of Biological Potential. [PDF]

ACS Omega
de Oliveira Neto JG, Viana JR, Valerio ARP, da Silva Neto OC, da Silva LFL, Ayala AP, Souto EB, Dos Santos AO, Lang R.   +8 more
europepmc   +1 more source

A Universal van der Waals Tunneling Injector for Monolayer CMOS

Advanced Materials, EarlyView.
A universal van der Waals injector unlocks polarity‐flexible tunneling contacts for monolayer CMOS. SnSe2, an intrinsically degenerate 2D semiconductor, establishes polarity‐specific band alignments with both WSe2 and MoS2 channels, enabling steep switching, high on/off ratios, and a unified route to low‐power 2D logic.
Hanbin Cho, Jing Huang, Seonguk Yang, Subin Im, Sangwoo Park, Jeongin Yeo, Sungyeon Kim, Gilhwan Do, Wenxuan Zhu, Soobeom Shin, Jongwon Lee, Yongjoon Shin, Do‐Sun Lee, Hu Young Jeong, Tae‐Eon Park, Jun Kang, Kyungmin Ko, Joonki Suh   +17 more
wiley   +1 more source