The Journal of Physical Chemistry C - American Chemical Society
pubs.acs.org › journal › jpccckVirtual Special Issue 125 Years of The Journal of Physical Chemistry. The year 2021 marks the 125 th anniversary of The Journal of Physical Chemistry.To help celebrate this milestone anniversary, we present a Virtual Special Issue featuring over 220 invited articles, published over this past year, from former and current Editors and Editorial Advisory Board members and other friends of the ...
Nb-Implanted BaO as a Support for Gold Single ... - pubs.acs.org
pubs.acs.org › doi › 10Dec 16, 2021 · Using first-principles modeling based on density functional theory, we show that oxides implanted with transition metals (TMs) can act as an ideal support for Au single atoms, preventing agglomeration. In our previous work, we have shown that TM atoms, if implanted in oxides such as BaO, are stable as interstitial in various charge states, and the stability can be achieved by transferring the ...
The Journal of Physical Chemistry C | Vol 125, No 47
pubs.acs.org › toc › jpccckDec 02, 2021 · 125 Years of the Journal of Physical Chemistry Virtual Special Issue. Collage of cover art from recent issues of J. Phys. Chem. C and from other sources. Clockwise from bottom: Confinement-Driven “Flexible” Acidity Properties of Porous Zeolite Catalysts with Varied Probe-Assisted Solid-State NMR Spectroscopy (J. Phys. Chem. C 2021, 125 (21), 11580–11590. DOI: 10.1021/acs.jpcc.1c01209 ...
Prediction of Thermal Properties of Zeolites ... - pubs.acs.org
pubs.acs.org › doi › 1011 hours ago · The use of machine learning for the prediction of physical and chemical properties of crystals based on their structure alone is currently an area of intense research in computational materials science. In this work, we studied the possibility of using machine-learning-trained algorithms in order to calculate the thermal properties of siliceous zeolite frameworks. We used as training data the ...