68 citations · 141 across the 6 of their papers we have counts for
6 papers
Calculated Effects of Vacancy and Ti-doping in 2D Janus MoSSe for Photocatalysis
Yi-Ming Zhao, Pengju Ren, Xing-Yu Ma +3
Two-dimensional (2D) Janus transitional metal dichalcogenides (TMDCs) have great potential for photocatalytic water splitting due to their novel properties induced by the unique ou…
Accelerated Discovery of Two-Dimensional Optoelectronic Octahedral Oxyhalides via High-Throughput Ab Initio Calculations and Machine Learning
Xing-Yu Ma, James P. Lewis, Qing-Bo Yan +1
Traditional trial-and-error methods are obstacles for large-scale searching of new optoelectronic materials. Here, we introduce a method combining high-throughput ab initio calcula…
Photo-induced reactions from efficient molecular dynamics with electronic transitions using the FIREBALL local-orbital density functional theory formalism
Vladmír Zobač, James P. Lewis, Enrique Abad +4
The computational simulation of photo-induced processes in large molecular systems is a very challenging problem. Here, we present a detailed description of our implementation of a…
Hidden structure in amorphous solids
F. Inam, James P. Lewis, D. A. Drabold
Recent theoretical studies of amorphous silicon [Y. Pan et al. Phys. Rev. Lett. 100 206403 (2008)] have revealed subtle but significant structural correlations in network topology:…
Electronic transport and localization in short and long DNA
H. Wang, R. Marsh, J. P. Lewis +1
The question of whether DNA conducts electric charges is intriguing to physicists and biologists alike. The suggestion that electron transfer/transport in DNA might be biologically…
Photoemission study of poly(dA)-poly(dT) DNA : Experimental and theoretical approach to the electronic density of states
Hiroki Wadati, Kozo Okazaki, Yasuhiro Niimi +4
We present results of an ultraviolet photoemission spectroscopy study of artificially synthesized poly(dA)-poly(dT) DNA molecules on -type Si substrates. For comparison, we also…