Zobrazeno 1 - 10
of 2 737
pro vyhledávání: '"Ngo, A. 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$^\mathrm{o
Externí odkaz:
http://arxiv.org/abs/2403.01077
Multivariate time series data are ubiquitous in the application of machine learning to problems in the physical sciences. Chemiresistive sensor arrays are highly promising in chemical detection tasks relevant to industrial, safety, and military appli
Externí odkaz:
http://arxiv.org/abs/2312.09871
First-principle Study of Multiple Metastable Charge Ordering States in La$_{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
Autor:
Ngo, Hieu T.
We study a matrix analog of the Erd\H{o}s-Falconer distance problems in vector spaces over finite fields. There arises an interesting analysis of certain quadratic matrix Gauss sums.
Comment: 17 pages
Comment: 17 pages
Externí odkaz:
http://arxiv.org/abs/2305.13730
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
Accurate chemical sensors are vital in medical, military, and home safety applications. Training machine learning models to be accurate on real world chemical sensor data requires performing many diverse, costly experiments in controlled laboratory s
Externí odkaz:
http://arxiv.org/abs/2302.04917