Results 131 to 140 of about 6,542,741 (296)

Virtual Screening and MD Simulation-Driven Discovery of USP7 Inhibitors BML-284. [PDF]

ACS Omega
Liu T, Yan W, Hu X, Qu J, Liu J, Wang Q, Yin H, Li Z.   +7 more
europepmc   +1 more source

Understanding and Tuning Mobile Interfaces in Ferroelectric Hf0.5Zr0.5O2 Thin Films in Relation to Microstructure

Advanced Functional Materials, EarlyView.
Ferroelectricity in thin HfO2‐based films offers great possibilities for next‐generation neuromorphic memory devices. There, the response to subcoercive voltage signals is driven by the movement of mobile interfaces and their interaction with crystal defects – a yet rather unexplored aspect, which we shed light on and gain new insights into the complex
Maximilian T. Becker, Yoonsang Park, Kihong Kim, Ji Soo Kim, Nives Strkalj, Atif Jan, Giuliana Di Martino, Benson K. Tsai, Haiyan Wang, Ping Lu, Duk‐Hyun Choe, Judith L. MacManus‐Driscoll   +11 more
wiley   +1 more source

Computational identification of potential antifungal targets against Claviceps purpurea via MD simulation and MM/GBSA. [PDF]

Sci Rep
Alanzi AR, Alqahtani MJ, Alqahtani JH.
europepmc   +1 more source

Coexisting Rashba/Dresselhaus Spin Splitting in Solution‐Processed Bournonite Films Using Circular Photogalvanic Effect

Advanced Functional Materials, EarlyView.
Circular photogalvanic effect measurements and first‐principles calculations reveal spin‐splitting states in solution‐processed bournonite films (CuPbSbS3) due to structural and bulk inversion asymmetry. The results provide experimental confirmation of coexisting Rashba and Dresselhaus spin‐splitting states in this non‐centrosymmetric chalcogenide ...
Aeron McConnell, Sasa Wang, Andrew Grieder, Yuan Ping, David B. Mitzi, Dali Sun   +5 more
wiley   +1 more source

Chiral Recognition Mechanism of 2,13-Bis(hydroxymethyl)-[7]thiaheterohelicene on Ag(111) Investigated by STM and MD Simulation. [PDF]

Int J Mol Sci
Ye C, Hattori T, Hamamoto Y, Krukowski P, Saito A, Osuga H, Morikawa Y, Kuwahara Y.   +7 more
europepmc   +1 more source

Efficient NiOx Hole Transport Layers Enabled by Multifunctional MXenes for High‐Performance Tin‐Lead Perovskite Solar Cells

Advanced Functional Materials, EarlyView.
An efficient NiOx HTL is successfully prepared by introducing MXene as an additive without further surface modification to fabricate high‐performance FASn0.5Pb0.5I3 perovskite solar cells. The introduction of MXene contributes to improved conductivity of NiOx, better aligned at NiOx/perovskite interfaces, and enhanced quality of perovskite films ...
Lijun Chen, Guanqi Tang, Yanghou Wang, Xiaolong Cao, Junjun Jin, Jie Tang, Liyang Yu, Zheng Zhou, Peng You, Hanlin Hu, Weiqing Yang, Qidong Tai, Feng Yan   +12 more
wiley   +1 more source

ProProtein: A platform for fully automated identification of 3D structure fluctuations in MD simulation trajectories. [PDF]

PLoS One
Mularski K, Makalowski D, Okonek M, Glebowska D, Swiercz M, Kamel K, Blazewicz J, Antczak M, Swiercz A.   +8 more
europepmc   +1 more source

Toughening β‐Ga2O3 via Mechanically Seeded Dislocations

Advanced Functional Materials, EarlyView.
β‐Ga2O3 is promising for next‐generation semiconductors but its brittleness limits flexible and high‐precision applications. Here, mechanically seeded dislocations introduced by surface deformation improved damage tolerance in (001) β‐Ga2O3. Nanoindentation and characterization show dislocations suppress cleavage cracks by enabling stable plastic ...
Zanlin Cheng, Jiawen Zhang, Peng Gao, Guosong Zeng, Xufei Fang, Wenjun Lu   +5 more
wiley   +1 more source

Effect of AF Surface Nanostructure on AFRP Interface Properties Under Temperature: A MD Simulation Study. [PDF]

Polymers (Basel)
Zhang Z, Xia G, Qiao C, Qiao L, Gao F, Xie Q, Xie J.   +6 more
europepmc   +1 more source

In Materia Shaping of Randomness with a Standard Complementary Metal‐Oxide‐Semiconductor Transistor for Task‐Adaptive Entropy Generation

Advanced Functional Materials, EarlyView.
This study establishes a materials‐driven framework for entropy generation within standard CMOS technology. By electrically rebalancing gate‐oxide traps and Si‐channel defects in foundry‐fabricated FDSOI transistors, the work realizes in‐materia control of temporal correlation – achieving task adaptive entropy optimization for reinforcement learning ...
Been Kwak, Ryun‐Han Koo, Youngchan Cho, Changhyeon Han, Dongbin Kim, Soi Jeong, Yunho Shin, Joonhyeok Choi, Jiseong Im, Jonghyun Ko, Jong‐Ho Lee, Jangsaeng Kim, Youngho Kang, Wonjun Shin, Daewoong Kwon   +14 more
wiley   +1 more source