Results 211 to 220 of about 197,285 (307)

Machine Learning Interatomic Potentials for Energy Materials: Architectures, Training Strategies, and Applications

Advanced Energy Materials, EarlyView.
Machine learning interatomic potentials bridge quantum accuracy and computational efficiency for materials discovery. Architectures from Gaussian process regression to equivariant graph neural networks, training strategies including active learning and foundation models, and applications in solid‐state electrolytes, batteries, electrocatalysts ...
In Kee Park, Saeed Pourasad, Jinhong Mun, Arunkumar Chitteth Rajan, Tae Hyeon Park, Anand Rohit, Mohammad Zafari, Tan‐Lien Pham, Eunjae Jung, Bonseung Koo, Miran Ha, Gi Beom Sim, Hyun Gyu Park, Won Woong Choi, Kwanghyeon Jo, Soohaeng Yoo Willow, David ChangMo Yang, Chang Woo Myung, Geunsik Lee, Kwang S. Kim   +19 more
wiley   +1 more source

Precursor Design Principles for Area-Selective Atomic Layer Deposition of Alumina: Quantifying the Role of Lewis Acidity, Steric Repulsion, and Dimerization in Surface Adsorption. [PDF]

J Comput Chem
Maue P, Miller DL, Pieck F, Tonner-Zech R.   +3 more
europepmc   +1 more source

Sonocatalytic carbon dioxide reduction for syngas production over surface‐roughened CuxO catalyst

AIChE Journal, EarlyView.
Abstract The transition to a carbon‐circular economy requires efficient technologies for converting CO2 into value‐added chemical feedstocks. Sonocatalytic CO2 conversion has recently emerged as a compelling approach to drive this conversion. Here, we report a surface‐roughened CuxO catalyst for sonocatalytic CO2 reduction in aqueous media, achieving a
Dong Xia, Yi Qin, Hessan Khalid, Yagya N. Regmi, Laurie A. King, James Kwan   +5 more
wiley   +1 more source

Redox‐Modulated σ‐Bond Reactivity in a Radical‐Anion Dimer

Angewandte Chemie, EarlyView.
A radialene‐based radical anion σ‐dimer comprising an elongated C‐C bond exhibits orthogonal stimuli responsiveness. Homolytic cleavage of the dimer to the radical state is triggered by mechanical strain and high temperature. Dimer scission is also achieved via oxidation, resulting in formation of neutral radialenes.
Sushil Ranjan Bhatta, Jonathan H. Gillen, Amaya T. Jayaweera, Fuead Hasan, Diana P. Merenkov, Hai Zhao, Sepideh Asgari, Arthur H. Winter, Christopher M. Bejger   +8 more
wiley   +2 more sources

Antibody reveals conformational latch regulating dimerization in β- and γ-herpesvirus proteases. [PDF]

Nat Commun
Zimanyi MA, Hulce KR, Bohn MF, Norman J, Rohweder PJ, Detomasi TC, Cheng Y, Craik CS.   +7 more
europepmc   +1 more source

Severe Headbanging Responsive to Levodopa in a Child With FOXP1 Syndrome

American Journal of Medical Genetics Part A, EarlyView.
ABSTRACT We report a 9‐year‐old female with FOXP1 syndrome due to a de novo in‐frame deletion in the FOXP1 gene. The child has a severe neurodevelopmental disorder including global developmental delay and autism spectrum disorder. At age 2, she developed severe headbanging, which was progressive and did not respond to multidisciplinary, behavioral ...
Pamela Veale, Christopher Tiessen, Vithya Gnanakumar   +2 more
wiley   +1 more source

1‐Azabicyclo[1.1.0]butanes (ABBs) on the Map: Mechanistic Pathways for Catalytic Ring Opening and Functionalizations

Angewandte Chemie, EarlyView.
Catalytic strain‐release ring opening and functionalizations of 1‐azabicyclo[1.1.0]butanes (ABBs) represent a promising strategy for accessing diverse azetidine products. These transformations proceed via polar pathways, radical pathways, and hybrid mechanisms that combine both.
James Shao‐Jiun Yang, Hsuan‐Hung Liao   +1 more
wiley   +2 more sources

Juvenile hormone receptor relies on conserved domain interfaces for dimerization-dependent activity. [PDF]

Proc Natl Acad Sci U S A
Bittova L, Tumova S, Yatsenko M, Mokhamatam RB, Tuma R, Jindra M.   +5 more
europepmc   +1 more source

Ultratight Binding of a Capture Spiral Spider Silk Protein through Electrostatic Forces. [PDF]

ACS Bio Med Chem Au
Meyer J, Neuweiler H.
europepmc   +1 more source

Electronically tunable luminescent bis(biaryl-substituted triarylamine) ((bTAA)₂) electrophores prepared <i>via</i> oxidative dimerization of modularly accessible arylated monomers. [PDF]

RSC Adv
Kohlbecher R, Flörke M, Kempe D, Müller TJJ.   +3 more
europepmc   +1 more source