Results 151 to 160 of about 32,414 (264)

Atomistic simulation of olefin polymerization reaction by organometallic catalyst: significant role of microscopic structural dynamics of (pyridylamido) Hf(IV) complex in catalytic reactivity. [PDF]

Front Chem
Matsumoto K, Misawa N, Kanesato S, Nagaoka M.   +3 more
europepmc   +1 more source

A new age of fuel performance code criteria studied through advanced atomistic simulation techniques

, 2010
A fundamental step in understanding the effects of irradiation on metallic uranium and uranium dioxide ceramic fuels, or any material, must start with the nature of radiation damage on the atomic level.
Holtzman, Benjamin A.
core  

The Role of Ultra‐Thin Buffer Layers for Achieving Ultra‐Low Dark Currents in Single‐Component Organic Photodetectors

Advanced Functional Materials, EarlyView.
Here, SubNc single‐component organic photodiodes (SC‐OPDs) are investigated, which achieve highly competitive performance metrics, including high EQE, ultra‐low JD, and high specific detectivity (D*). This study emphasizes the critical role of an organic buffer layer in studying the interface energetics and effects to achieve state‐of‐the‐art ...
Anncharlott Kusber, Ying Sun, Jakob Wolansky, Louis Conrad Winkler, Anna‐Lena Hofmann, Fred Kretschmer, Hrisheekesh Thachoth Chandran, Tianyi Zhang, Mike Hambsch, Stefan C. B. Mannsfeld, Karl Leo, Ji‐Seon Kim, Johannes Benduhn   +12 more
wiley   +1 more source

Atomistic Simulation and Micro-Pillar Compression Studies on the Influence of Glass-Glass Interfaces on Plastic Deformation in Co-P Metallic Nano-Glasses. [PDF]

Materials (Basel)
Wang Y, Chen J, Li M, Zheng G.
europepmc   +1 more source

Spatially Modulated Morphotropic Phase Boundaries in a Compressively Strained Multiferroic Thin Film

Advanced Functional Materials, EarlyView.
ABSTRACT The coexisting rhombohedral‐like (R′, MA) and tetragonal‐like (T′, MC) monoclinic phases in compressively strained bismuth ferrite thin films exhibit exceptional piezoelectric and magnetic properties. While previous studies have largely focused on probing the morphotropic phase boundaries (MPBs) comprising ordered R′/T′ twins, their self ...
Ting‐Ran Liu, Xiangwei Guo, Sajid Husain, Maya Ramesh, Pushpendra Gupta, Darrell Schlom, Ramamoorthy Ramesh, Yu‐Tsun Shao   +7 more
wiley   +1 more source

Atomistic Simulation Study of Nanoparticle Effect on Nano-Cutting Mechanisms of Single-Crystalline Materials. [PDF]

Micromachines (Basel), 2020
Zhao P, Zhang Q, Guo Y, Liu H, Deng Z.
europepmc   +1 more source

X‐Functionality–Driven Photocatalytic Hydrogen Evolution in 2D 4‐X‐PEA2SnI4 Perovskites

Advanced Functional Materials, EarlyView.
We report a water‐based synthesis of 2D 4‐X‐PEA2SnI4 perovskite microcrystals with prominent photocatalytic (PC) activity for H2 production. The synergy between organic functionalization and HI‐derived iodide scavenges holes suppress octahedral distortion, and favor electron accumulation, enabling a PC H2 evolution ∼20 µmol·g−1 and long‐term stability ...
Taeyeon Kim, Gayoung Seo, Seong Yeon Park, Juwon Jang, Yunho Ahn, Samiksha Mukesh Jain, Samrat Das Adhikari, Harumi Correa‐Leiva, Ignacio Utreras‐Asenjo, Oscar A. Douglas‐Gallardo, Carina Pareja‐Rivera, Kayoung Cho, Byeongsung Kim, Jhonatan Rodriguez‐Pereira, Eunseo Choi, JaeHong Park, Jin Ho Bang, Danilo H. Jara‐Quinteros, Sixto Giménez, Seog Joon Yoon, Andrés F. Gualdrón‐Reyes, Iván Mora‐Seró   +21 more
wiley   +1 more source

Developments in Atomistic and Nano Structure Evolution Mechanisms of Molten Slag Using Atomistic Simulation Methods. [PDF]

Nanomaterials (Basel)
Jiang C, Li K, Bi Z, Ma S, Zhang J, Liu B, Li J.   +6 more
europepmc   +1 more source

Unlocking Multi‐Valley Energy Pockets and Interface‐Induced Phonon Filtering in InSb Thermoelectrics by Reaction‐Driven Interface Engineering

Advanced Functional Materials, EarlyView.
InSb, a narrow‐bandgap semiconductor with high carrier mobility, is promising for thermoelectric energy conversion but suffers from high lattice thermal conductivity and strong bipolar conduction. Here, in situ interface engineering using Co2O3 nanoprecursors forms hierarchical CoSbx/In2O3/CoSb3 heterostructures that enhance phonon scattering and ...
Jiwu Xin, Xiao Yang, Xiao‐Lei Shi, Chengyun Xu, Xi Ling, Pengyu Zhang, Jinfeng Dong, Yong Du, Haisheng Chen, Ting Zhang, Zhi‐Gang Chen   +10 more
wiley   +1 more source

Growth kinetics of amyloid-like fibrils: An integrated atomistic simulation and continuum theory approach. [PDF]

PNAS Nexus
Zhang R, Jalali S, Dias CL, Haataja MP.
europepmc   +1 more source