Best‐practice DFT protocols for basic molecular computational chemistry
Nowadays, many chemical investigations are supported by routine calculations of molecular
structures, reaction energies, barrier heights, and spectroscopic properties. The lion's share …
structures, reaction energies, barrier heights, and spectroscopic properties. The lion's share …
Data‐driven materials science: status, challenges, and perspectives
Data‐driven science is heralded as a new paradigm in materials science. In this field, data is
the new resource, and knowledge is extracted from materials datasets that are too big or …
the new resource, and knowledge is extracted from materials datasets that are too big or …
In-situ spectroscopic probe of the intrinsic structure feature of single-atom center in electrochemical CO/CO2 reduction to methanol
While exploring the process of CO/CO2 electroreduction (COxRR) is of great significance to
achieve carbon recycling, deciphering reaction mechanisms so as to further design catalytic …
achieve carbon recycling, deciphering reaction mechanisms so as to further design catalytic …
New insights into the capture performance and mechanism of hazardous metals Cr3+ and Cd2+ onto an effective layered double hydroxide based material
The phosphonate functionalized layered double hydroxide constructed through intercalation
reaction, and efficiently applied to capture toxicant metal ions. The characterization results …
reaction, and efficiently applied to capture toxicant metal ions. The characterization results …
Shermo: A general code for calculating molecular thermochemistry properties
T Lu, Q Chen - Computational and Theoretical Chemistry, 2021 - Elsevier
In this article, we present a stand-alone, versatile and flexible code named Shermo for
calculating various thermochemistry data. This code is compatible with various mainstream …
calculating various thermochemistry data. This code is compatible with various mainstream …
Maximally exploiting active sites on Yolk@ shell nanoreactor: Nearly 100% PMS activation efficiency and outstanding performance over full pH range in Fenton-like …
S Ma, D Yang, Y Guan, Y Yang, Y Zhu, Y Zhang… - Applied Catalysis B …, 2022 - Elsevier
In Fenton-like reaction, peroxymonosulfate (PMS) could be activated by either transition
metals or graphitized carbon. These two activation paths had their own advantages and …
metals or graphitized carbon. These two activation paths had their own advantages and …
A generally applicable atomic-charge dependent London dispersion correction
The so-called D4 model is presented for the accurate computation of London dispersion
interactions in density functional theory approximations (DFT-D4) and generally for atomistic …
interactions in density functional theory approximations (DFT-D4) and generally for atomistic …
2-Methylfuran (MF) as a potential biofuel: A thorough review on the production pathway from biomass, combustion progress, and application in engines
AT Hoang - Renewable and Sustainable Energy Reviews, 2021 - Elsevier
Currently, the development of alternative and green energy sources has been being strongly
pushed aiming to recoup the lack of fossil energy, to meet the ever-increasing demand of …
pushed aiming to recoup the lack of fossil energy, to meet the ever-increasing demand of …
Exploring nature and predicting strength of hydrogen bonds: a correlation analysis between atoms‐in‐molecules descriptors, binding energies, and energy …
This work studies the underlying nature of H‐bonds (HBs) of different types and strengths
and tries to predict binding energies (BEs) based on the properties derived from wave …
and tries to predict binding energies (BEs) based on the properties derived from wave …
Delocalization error: The greatest outstanding challenge in density‐functional theory
Every day, density‐functional theory (DFT) is routinely applied to computational modeling of
molecules and materials with the expectation of high accuracy. However, in certain …
molecules and materials with the expectation of high accuracy. However, in certain …