J
Jeffrey B. Neaton
Researcher at Lawrence Berkeley National Laboratory
Publications - 9
Citations - 968
Jeffrey B. Neaton is an academic researcher from Lawrence Berkeley National Laboratory. The author has contributed to research in topics: Chemical bond & Ab initio. The author has an hindex of 9, co-authored 9 publications receiving 846 citations. Previous affiliations of Jeffrey B. Neaton include University of California, Berkeley.
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ab initio study of hot carriers in the first picosecond after sunlight absorption in silicon.
TL;DR: An ab initio approach based on density functional theory and many-body perturbation theory is developed and applied to investigate hot carriers in semiconductors, and sheds light on the subpicosecond time scale after sunlight absorption in Si.
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Quasiparticle and optical spectroscopy of the organic semiconductors pentacene and PTCDA from first principles
TL;DR: In this article, the authors used density functional theory and many-body perturbation theory to calculate the spectroscopic properties of two prototypical organic semiconductors, pentacene, and 3,4,9,10-perylene tetracarboxylic dianhydride (PTCDA), quantitatively comparing with measured PES, IPES, and optical absorption spectra.
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Understanding Trends in CO2 Adsorption in Metal–Organic Frameworks with Open-Metal Sites
Roberta Poloni,Roberta Poloni,Roberta Poloni,Kyuho Lee,Kyuho Lee,Robert F. Berger,Berend Smit,Jeffrey B. Neaton,Jeffrey B. Neaton +8 more
TL;DR: It is demonstrated that a chemical bond analysis and electrostatic considerations can be used to predict trends of CO2 binding affinities to MOFs with transition-metal cations.
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Charge transport and rectification in molecular junctions formed with carbon-based electrodes
TL;DR: Measurements and calculations show how functionality may emerge from hybrid molecular-scale devices purposefully designed with different electrodes beyond the so-called “wide band limit,” opening up the possibility of assembling molecular junctions with dissimilar electrodes using layered 2D materials.
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Computational design of low-band-gap double perovskites
TL;DR: Using density functional theory (DFT) based calculations, a family of metastable, as-yet unmade V{}^{5+}$ and Cr${}^{6+}} double perovskite compounds with low band gaps spanning much of the visible region of the solar spectrum was proposed in this paper.