Zobrazeno 1 - 10
of 148
pro vyhledávání: '"Wen-Cai Lu"'
Autor:
Zhi-Wei Zhang, Wen-Cai Lu
Publikováno v:
Biomolecules, Vol 13, Iss 4, p 635 (2023)
MD simulations have been widely applied and become a powerful tool in the field of biomacromolecule simulations and computer-aided drug design, etc., which can estimate binding free energy between receptor and ligand. However, the inputs and force fi
Externí odkaz:
https://doaj.org/article/3abc53873b2541ad8a5d59b2c18751f6
Publikováno v:
Nanomaterials, Vol 11, Iss 12, p 3397 (2021)
The model of a graphene (Gr) sheet putting on a silicon (Si) substrate is used to simulate the structures of Si microparticles wrapped up in a graphene cage, which may be the anode of lithium-ion batteries (LIBS) to improve the high-volume expansion
Externí odkaz:
https://doaj.org/article/06a4145874d7488b8cf812a9b1d541de
Publikováno v:
AIP Advances, Vol 5, Iss 6, Pp 067159-067159-9 (2015)
The lowest-energy structures of neutral and cationic GenM (n = 9, 10; M = Si, Li, Mg, Al, Fe, Mn, Pb, Au, Ag, Yb, Pm and Dy) clusters were studied by genetic algorithm (GA) and first-principles calculations. The calculation results show that doping o
Externí odkaz:
https://doaj.org/article/21837e0589af4761bd63f638a338df49
Epidermal growth factor EGFR is an important target for non-small cell lung (NSCL) cancer, and inhibitors of AKT protein has been used in many cancer treatments including NSCL cancer. Therefore, screening small molecular inhibitors targeting both EGF
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b9a917330a6658f331df3099c0a92b88
https://doi.org/10.21203/rs.3.rs-2608995/v1
https://doi.org/10.21203/rs.3.rs-2608995/v1
Publikováno v:
Physical Chemistry Chemical Physics. 24:22057-22066
The structural and vibrational properties of pristine graphite and point defects in graphite are studied by tight-binding (TB) calculations using a three-center TB potential model. We showed that the three-center TB potential without "
Autor:
Yimei Fang, Feng Zhang, Zhuo Ye, Han Zhang, Wen-Cai Lu, Shunqing Wu, Yong-Xin Yao, Cai-Zhuang Wang, Kai-Ming Ho
Publikováno v:
Journal of Physics: Condensed Matter. 35:265602
It remains a great challenge in condensed matter physics to develop a method to treat strongly correlated many-body systems with balanced accuracy and efficiency. We introduce an extended Gutzwiller (EG) method incorporating a manifold technique, whi
Autor:
Tsung-Lung Li, Wen-Cai Lu
Publikováno v:
Physical chemistry chemical physics : PCCP. 24(15)
Decomposition of the molecular interaction energies into physically intuitive components provides insight to the chemical bonding between fragments. Extended transition state-natural orbital for chemical valence (ETS-NOCV) and natural energy decompos
Publikováno v:
Physical Chemistry Chemical Physics. 23:4835-4840
Amorphous diamond structures are generated by quenching high-density high-temperature liquid carbon using tight-binding molecular-dynamics simulations. We show that the generated amorphous diamond structures are predominated by strong tetrahedral bon
Autor:
Zheng Wen, Zhizheng Jiang, Wen-Cai Lu, Haihua Hu, Xiaofei Li, Yihao Yang, Zhongnan Xi, Chunyan Zheng, Yuehang Dong, Di Wu
Publikováno v:
ACS Applied Materials & Interfaces. 12:56300-56309
As nanoelectronic synapses, memristive ferroelectric tunnel junctions (FTJs) have triggered great interest due to the potential applications in neuromorphic computing for emulating biological brains. Here, we demonstrate multiferroic FTJ synapses bas
Publikováno v:
Chinese Journal of Physics. 67:69-78
Si nanostructures (Si-NSs) epitaxially grown or adsorbed on Si (111) surface, with various shapes including pit-like, bars, islands, hill-like, diamond-like and double cage, were studied theoretically using density-functional theory (DFT) calculation