Results 211 to 220 of about 1,053,365 (324)

Full atomistic reaction mechanism with kinetics for CO reduction on Cu(100) from ab initio molecular dynamics free-energy calculations at 298 K

Proceedings of the National Academy of Sciences of the United States of America, 2017
T. Cheng, Hai Xiao, W. Goddard
semanticscholar   +1 more source

Magnetic Anisotropy Modulation via van der Waals Gap Engineering in 2D Ferromagnet Fe4GeTe2

Advanced Science, EarlyView.
This study demonstrates a new route to control magnetic anisotropy in 2D ferromagnets via van der Waals gap engineering. In Fe4GeTe2, an interface‐induced vdW gap expansion is found to anomalously enhance in‐plane magnetic anisotropy while suppressing the spin reorientation transition.
Weiran Xie, Guodong Wei, Tong Zhao, Hangtian Wang, Jing Li, Jihang Gao, Peiyuan Yu, Zili Wang, Fan Gao, Stéphane Mangin, Zhimei Sun, Weisheng Zhao, Jie Zhang, Tianxiao Nie   +13 more
wiley   +1 more source

Probabilistic single-particle cryo-EM ab initio 3D reconstruction in SIMPLE. [PDF]

Acta Crystallogr D Struct Biol
Van CTS, Reboul CF, Caesar JJE, Meana-Pañeda R, Lountos GT, Deme JC, Bryant OJ, Johnson S, Piczak CT, Valkov E, Lea SM, Elmlund H.   +11 more
europepmc   +1 more source

Construction of PANoptosis‐Inhibiting Carbonized Polymer Dots via Machine Learning Potential for Mitigating Chemodrug‐Induced Nephrotoxicity

Advanced Science, EarlyView.
An enhanced sampling method is developed for molecular dynamics based on trained machine learning force fields to guide the construction of PANoptosis‐inhibiting carbonized polymer dots (Lu‐CDs) derived from a flavonoid compound for treating chemodrug‐induced nephrotoxicity.
Xinchen Liu, Jiaxin Zhang, Xiangyu Yan, Nuo Li, Yu‐Chao Dong, Zihao Wang, Daowei Li, Yong Du, Huan Wang   +8 more
wiley   +1 more source

<i>Ab initio</i> electronic structure calculations of lanthanide single-molecule magnets; a practical guide.

Chem Soc Rev
Chilton NF.
europepmc   +1 more source

Simulating Molecular Single Vibronic Level Fluorescence Spectra with Ab Initio Hagedorn Wavepacket Dynamics. [PDF]

J Chem Theory Comput
Zhang ZT, Vaníček JJL.
europepmc   +1 more source

Atomistic Understanding of 2D Monatomic Phase‐Change Material for Non‐Volatile Optical Applications

Advanced Science, EarlyView.
Antimony is a promising monatomic phase‐change material. Scaling down the film thickness is necessary to prolong the amorphous‐state lifetime, but it alters the optical properties. The combined computational and experimental study shows that, as thickness decreases, the extinction coefficient and optical contrast are reduced in the near‐infrared ...
Hanyi Zhang, Xueqi Xing, Jiang‐Jing Wang, Chao Nie, Yuxin Du, Junying Zhang, Xueyang Shen, Wen Zhou, Matthias Wuttig, Riccardo Mazzarello, Wei Zhang   +10 more
wiley   +1 more source

Molecular Design of H₂ Storage/Release Devices: A Direct Ab Initio MD Study. [PDF]

Nanomaterials (Basel)
Tachikawa H.
europepmc   +1 more source

ITGB1 Regulates Triple‐Negative Breast Cancer Development by Modulating the Tumor Microenvironment

Advanced Science, EarlyView.
ABSTRACT Tumorigenesis and metastasis are frequently attributed to the intricate interplay between cancer cells and the tumor microenvironment (TME). Comprehending the mechanisms and key regulators of cancer‐immune crosstalk in the TME is imperative for developing efficacious immunotherapy.
Nuozi Song, Siqi Chen, Lei Wang, Jessica Dang, Xu Cao, Stephanie Singh, Lu Yang, Jinhui Wang, Steven T. Rosen, Yingyu Wang, Chun‐Wei D. Chen, Cheng Zhang, Mingye Feng   +12 more
wiley   +1 more source

Organodichalcogenide Structure and Stability: Hierarchical Ab Initio Benchmark and DFT Performance Study. [PDF]

J Comput Chem
Beutick SE, Lambertini F, Hamlin TA, Bickelhaupt FM, Orian L.   +4 more
europepmc   +1 more source