Zobrazeno 1 - 10
of 321
pro vyhledávání: '"Ngo, Anh T"'
Autor:
Dandu, Naveen K., Lee, Alex Taekyung, Ulloa, Sergio, Curtiss, Larry, Hla, Saw Wai, Ngo, Anh T.
In this work, we systematically study the electronic structure and stability of spin states of the [Fe-(tpy-ph)$_2$]$^{2+}$ molecule in both gas phase and on a Au(111) substrate using density functional theory +U (DFT+U) calculations. We find that th
Externí odkaz:
http://arxiv.org/abs/2408.07014
Autor:
Shin, Hyeondeok, Gasperich, Kevin, Rojas, Tomas, Ngo, Anh T., Krogel, Jaron T., Benali, Anouar
Accurate determination of electronic properties of correlated oxides remains a significant challenge for computational theory. Traditional Hubbard-corrected density functional theory (DFT+U) frequently encounters limitations in precisely capturing el
Externí odkaz:
http://arxiv.org/abs/2403.03466
Exploring Li-ion Transport Properties of Li$_3$TiCl$_6$: A Machine Learning Molecular Dynamics Study
Publikováno v:
Journal of the Electrochemical Society 171 (2024) 050544
We performed large-scale molecular dynamics simulations based on a machine-learning force field (MLFF) to investigate the Li-ion transport mechanism in cation-disordered Li$_3$TiCl$_6$ cathode at six different temperatures, ranging from 25$^\mathrm{o
Externí odkaz:
http://arxiv.org/abs/2403.01077
First-principle Study of Multiple Metastable Charge Ordering States in La$_{1/3}$Sr$_{2/3}$FeO$_{3}$
La doped SrFeO$_{3}$, La$_{1/3}$Sr$_{2/3}$FeO$_{3}$, exhibits a metal-to-insulator transition accompanied by both antiferromagnetic and charge ordering states along with the Fe-O bond disproportionation below a critical temperature near 200K. Unconve
Externí odkaz:
http://arxiv.org/abs/2309.03995
We performed density functional theory (DFT)+$U$ and dynamical mean field theory (DMFT) calculations with continuous time quantum Monte Carlo impurity solver to investigate the electronic properties of V$_2$O$_5$ and Li$_x$V$_2$O$_5$ ($x$ = 0.125 and
Externí odkaz:
http://arxiv.org/abs/2308.04043
Impact of Electron-Withdrawing Groups on Ion Transport and Structure in Lithium Borate Ionic Liquids
Among the distinctive structural features of lithium ionic liquids (LILs), a novel class of single-component electrolytes, the variation of the electron-withdrawing group stands out as a key factor in determining their dynamics. To understand this ph
Externí odkaz:
http://arxiv.org/abs/2305.13473
We study the effect of the off-diagonal elements of the Wannier Hamiltonian on the electronic structure of low-symmetry material Li$_2$MnO$_3$ ($C2/m$), using dynamical mean field theory calculations with continuous-time Quantum Monte Carlo impurity
Externí odkaz:
http://arxiv.org/abs/2304.01934
Autor:
Facemyer, David W., Dandu, Naveen K., Lee, Alex Taekyung, Singh, Vijay R., Ngo, Anh T., Ulloa, Sergio E.
High spin systems, like those that incorporate rare-earth $4f$ elements (REEs), are increasingly relevant in many fields. Although research in such systems is sparse, the large Hilbert spaces they occupy are promising for many applications. In this w
Externí odkaz:
http://arxiv.org/abs/2212.08772
Autor:
Mao Yating, Tan Mingyang, Kohs Tia C. L., Sylman Joanna L., Ngo Anh T. P., Puy Cristina, McCarty Owen J. T., Walker Travis W.
Publikováno v:
Applied Rheology, Vol 33, Iss 1, Pp 326-36 (2023)
The maintenance of hemostasis to ensure vascular integrity is dependent upon the rapid conversion of zymogen species of the coagulation cascade to their enzymatically active forms. This process culminates in the generation of the serine protease thro
Externí odkaz:
https://doaj.org/article/f6ca618cdfb548ae94a2ca8f5d84a88a
Publikováno v:
Phys. Rev. B 101, 195125 (2020)
We study energetics and the nature of both homogeneous and mixed spin (MS) states in LaCoO$_3$ incorporating structural changes of the crystal volume expansion and the Co-O bond disproportionation (BD) during the spin-state transition using the densi
Externí odkaz:
http://arxiv.org/abs/1907.08780