Results 141 to 150 of about 170,778 (310)

Energy partitioning on intermolecular interactions: ab initio Monte Carlo study of water dimer

Condensed Matter Physics, 2007
Ab initio Monte Carlo computations were carried out on H2O dimer system. By introducing the energy partitioning scheme that we have developed recently, ab initio calculated H2O-H2O interaction can be analyzed from the viewpoint of atom-atom interaction ...
T.Amano, H.Sato, S.Sakaki
doaj   +1 more source

Multi‐Enzyme Mimetic Molybdenum Nitride Nanozymes Reshape Subgingival Microenvironment for Synergistic Periodontitis Therapy via ROS Regulation and Microbiome Remodeling

Advanced Science, EarlyView.
ABSTRACT Periodontitis, a chronic inflammatory disease initiated and sustained by plaque microorganisms and host immune response, remains an intractable oral disease and a leading cause of tooth loss worldwide. Traditional mechanical debridement and adjunctive antibiotic or antiseptic therapy often shows limited efficacy due to the complex anatomical ...
Weiyu Zhang, Zhongwei Yang, Yunfan Zhang, Longwei Wang, Xiaoyu Zhang, Jiahui Mao, Yizhi Dai, Yifan Yuan, Mingge Wang, Xin Yang, Xin Yu, Jing Liu, Chunying Chen   +12 more
wiley   +1 more source

Effect of Alkyl Chain Length on the Bandgap, Ferroelectric, and Photoelectric Properties of Lead‐Based Molecular Ferroelectrics

Advanced Science, EarlyView.
This study develops a novel 2D molecular ferroelectric [C6N2H18]PbI4 with polarization enhanced photovoltaics. It systematically investigates the effect of alkylamine spacer cation chain lengths on the band gap, ferroelectric, and photoelectric properties, offering new design strategies.
Ganghua Zhang, Jinrong Wen, Ping Chen, Zhibo Chen, Pingying Tang, Dezeng Li, Jingshan Hou, Yongzheng Fang   +7 more
wiley   +1 more source

Treating hydrogen bonding in ab initio calculation of biopolymers

, 2006
We present a general scheme to treat backbone hydrogen bonding in protein using the molecular fractionation with conjugate caps (MFCC) approach. In this approach, molecular caps are employed to mimic the hydrogen bonding environment of protein fragments ...
Mei, Y, Wu, EL, Han, KL, Zhang, JZH, 张增辉   +4 more
core   +1 more source

Interfacial Engineering by Metallic Ions and Organic Ammonium Ligand Passivation for Perovskite Solar Cells

Advanced Science, EarlyView.
A synergistic approach using phenethylammonium iodide (PEAI) and antimony iodide (SbI3) enhances the operational stabilities of perovskite solar cells by providing p‐type doping effect, suitable band energy alignment, reduced defect density, and minimized surface ion vacancies in the perovskite films.
Abraham Adenle, Purevlkham Myagmarsereejid, Selengesuren Suragtkhuu, Tuul Tsagaantsooj, Solongo Purevdorj, Eric Campbell, Sina Jamali, Oisín E. FitzGerald, Taylor J. Z. Stock, Thomas J. Macdonald, Joseph F. S. Fernando, Hui Jin, Paul E. Shaw, Michitoshi Hayashi, Batjargal Sainbileg, Chihaya Adachi, Yu Lin Zhong, Munkhbayar Batmunkh   +17 more
wiley   +1 more source

Phase Diagrams and Piezoelectric Properties of Wurtzite Al1−x−yScxGdyN Heterostructural Alloys

Advanced Science, EarlyView.
This study demonstrates ferroelectricity and piezoelectric properties improvement of quaternary wurtzite Al1−x−yScxGdyN${\rm Al}_{1-x-y}{\rm Sc}_x{\rm Gd}_y{\rm N}$ films, guided by density functional theory calculations. Wurtzite Al1−x−yScxGdyN${\rm Al}_{1-x-y}{\rm Sc}_x{\rm Gd}_y{\rm N}$ films have a high optical bandgap, enhanced piezoelectric ...
Julia L. Martin, Cheng‐Wei Lee, Nate S.P. Bernstein, Thi Nguyen, Ande Bryan, Eli Cooper, John S. Mangum, Sage R. Bauers, Andriy Zakutayev, Keisuke Yazawa, Prashun Gorai, Rebecca W. Smaha   +11 more
wiley   +1 more source

Nanoscale Spatial Organization of ARC High‐ and Low‐Order Assemblies at Excitatory Synapses

Advanced Science, EarlyView.
ARC (Activity‐Regulated Cytoskeleton‐Associated protein) mediates synaptic plasticity by forming nanoscale assemblies in neurons. Using super‐resolution microscopy and time‐resolved anisotropy with targeted tagging, the study reveals low‐order ARC assemblies at synapses colocalizing with AMPARs, semi‐circular structures at endocytic zones, and 60–80 nm
Martina Damenti, Giovanna Coceano, Mariline Mendes Silva, Jonatan Alvelid, Chiara Sgattoni, Andrea Volpato, Lea Rems, Luciano A. Masullo, Eduard M. Unterauer, Rafal Kowalewski, Lucie Delemotte, Erdinc Sezgin, Ralf Jungmann, Ilaria Testa   +13 more
wiley   +1 more source

Atomic Tuning of Metal‐Support Interactions for Pathway‐Selective CO2 Photoreduction on TiO2

Advanced Science, EarlyView.
Single‐atom Fe and Cu catalysts anchored on TiO2 steer photocatalytic CO2 reduction toward distinct pathways. Fe sites favor rapid *CO desorption and selective CO formation, whereas Cu sites stabilize *CHO intermediates, enabling deep reduction and C─C coupling. Combined spectroscopy and DFT calculations reveal how metal–support interactions and oxygen
Dongyun Kim, Wonjae Ko, Byoung‐Hoon Lee, Sanghoon Kim, Yun Do Kim, Hyunsoo Ahn, Yoon Jung, Chan Woo Lee, Kug‐Seung Lee, Eunhee Gong, Junho Lee, Minho Kim, Taeghwan Hyeon, Su‐Il In   +13 more
wiley   +1 more source

Ambiguities in Ab Initio Phasing [PDF]

Science, 1993
T O, Yeates, K Y, Zhang
openaire   +2 more sources

The Importance of Metal‐Organic Framework Linker Atoms for CO2 Reduction: A DFT Study

Advanced Science, EarlyView.
Using DFT, we examine the role of linker atoms in CO2 reduction on copper‐based metal organic frameworks (Cu MOFs). Our calculations reveal that linker atoms may serve as both CO2 and H‐shuttling sites and suggest linker electrostatics as a descriptor for linker activity. ABSTRACT Although the metal within the secondary building unit of a metal‐organic
Ugochukwu Nwosu, Samira Siahrostami
wiley   +1 more source