Width-dependent electronic and magnetic properties of penta-PdSe2 nanoribbons: a first-principles study [0.03%]
基于密度泛函理论的五重PdSe2纳米带的宽度依赖性的电子及磁学性质研究
Zixin Jiao,Zhengyuan Liu,Zhenquan Tan et al.
Zixin Jiao et al.
Employing first-principles calculations, the structural stability, electronic properties, and magnetic behaviors of penta-PdSe2 nanoribbons were studied, focusing on the effects of edge configurations (AA, ZZ, SS, and ZA) and ribbon width. ...
Thermodynamic reconciliation of stable nanobubbles: pressure, surface tension, and chemical potential [0.03%]
稳定纳米气泡的热力学协调：压力、表面张力和化学势
Youbin Zhou,Xianren Zhang
Youbin Zhou
Bulk nanobubbles exhibit exceptionally long lifetimes in solution, fundamentally contradicting classical thermodynamic predictions, which suggest rapid dissolution due to immense internal pressure. In this review we first discuss the theore...
Strongly anisotropic optoelectronic properties and long exciton lifetimes in two-dimensional GaInS3-type monolayers [0.03%]
各向异性光学电学性质及长激子寿命的二维GaInS_3族单层材料
Nian Zhang,Wangping Xu,Li Xiang et al.
Nian Zhang et al.
Two-dimensional (2D) layered GalnS3 materials have attracted huge attention due to their excellent anisotropic photoelectric properties for photovoltaic devices. However, the monolayer α-GaInS3 possesses an indirect band gap, which signifi...
Geometry, electronic structure, and optical properties of boron cages: a first-principles DFT study [0.03%]
几何结构、电子结构和光学性质的硼笼：第一原则DFT研究
Kashinath T Chavan,Ihsan Boustani,Alok Shukla
Kashinath T Chavan
A systematic study of the structural, electronic, and optical properties of cage-like boron clusters, with the number of constituent atoms ranging from 20 to 122, has been carried out within the framework of density-functional theory (DFT),...
Anti-Kasha emission in DCM-IFC: computational evaluation of the type III separated wavefunction hypothesis [0.03%]
DCM-IFC中的反卡莎发射：III型分离波函数假设的计算评估
Pratip Chakraborty,James N Bull,Stephen R Meech et al.
Pratip Chakraborty et al.
Kasha's rule, which states that the emitting electronic level of a given multiplicity is the lowest excited level of that multiplicity, is central to the understanding of photochemistry, and the exception due to a large (S1-S2) energy gap, ...
The effects of dispersion damping and three-body interactions for accurate layered-material exfoliation energies [0.03%]
色散衰减和三体相互作用对准确层状材料解理能的影响
Adrian F Rumson,Kyle R Bryenton,Erin R Johnson
Adrian F Rumson
Accurate predictions of exfoliation energies and lattice constants of layered materials hinge on a correct description of London dispersion physics. Modern a posteriori dispersion corrections in density-functional theory (DFT), such as the ...
Theoretical study on the photochemical reaction mechanism of the HOSO radical with CO [0.03%]
HOSO自由基与CO的光化学反应机理研究
Ya-Qing Mu,Peng-Bo Gao,Yuan-Hao Zhang et al.
Ya-Qing Mu et al.
The photo-induced reactions of the hydroxysulfinyl radical (HOSO) play significant roles in atmospheric chemistry and interstellar chemistry. In this work, the multistate complete active space second-order perturbation theory (MS-CASPT2) me...
Resolving the trifecta of discrepancies regarding the phosphorus suboxide P4O [0.03%]
关于磷亚氧化物P4O的三重分歧的解决办法
Ethan J Poncelet,Alexander G Heide,Mitchell E Lahm et al.
Ethan J Poncelet et al.
Unsatisfied with vibrational and mechanistic discrepancies between three previous investigations, we characterized the P4O potential energy surface with high-level coupled cluster methods for resolution, up to CCSD(T)/cc-pV(T+d)Z. Our compu...
Formation of gaseous protein ions from aqueous ammonium acetate droplets during native electrospray: insights from mobile-proton molecular dynamics simulations [0.03%]
原生电喷雾中来自水相醋酸铵液滴的气体蛋白离子形成：来自移动质子分子动力学模拟的新见解
Kasra Hanifi,Lars Konermann
Kasra Hanifi
The transition of proteins from solution into the gas phase during native electrospray ionization (ESI) continues to be an enigmatic topic. Molecular dynamics (MD) simulations are an important avenue for gaining mechanistic insights, but mo...
The orientation of interfacial water molecules governs the electrochemical nitrogen reduction reaction on the Mo-N4-C surface [0.03%]
界面水分子的取向决定了Mo-N4-C表面电化学氮还原反应性质
Deewan S Teja,Bhabani S Mallik
Deewan S Teja
The nitrogen reduction reaction (NRR) is a sustainable method for NH3 synthesis but remains challenging due to the competitive hydrogen evolution reaction (HER). While Fe/Ru single atoms on N-doped graphene (MN4) are well studied, MoN4 rema...