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 …
Electrocatalysis for CO 2 conversion: from fundamentals to value-added products
The continuously increasing CO2 released from human activities poses a great threat to
human survival by fluctuating global climate and disturbing carbon balance among the four …
human survival by fluctuating global climate and disturbing carbon balance among the four …
High Durability of Fe–N–C Single‐Atom Catalysts with Carbon Vacancies toward the Oxygen Reduction Reaction in Alkaline Media
Single‐atom catalysts (SACs) have attracted extensive interest to catalyze the oxygen
reduction reaction (ORR) in fuel cells and metal–air batteries. However, the development of …
reduction reaction (ORR) in fuel cells and metal–air batteries. However, the development of …
Ultrafiltration separation of Am (VI)-polyoxometalate from lanthanides
Partitioning of americium from lanthanides (Ln) present in used nuclear fuel plays a key role
in the sustainable development of nuclear energy,–. This task is extremely challenging …
in the sustainable development of nuclear energy,–. This task is extremely challenging …
Combining machine learning and computational chemistry for predictive insights into chemical systems
Machine learning models are poised to make a transformative impact on chemical sciences
by dramatically accelerating computational algorithms and amplifying insights available from …
by dramatically accelerating computational algorithms and amplifying insights available from …
[HTML][HTML] Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
This article summarizes technical advances contained in the fifth major release of the Q-
Chem quantum chemistry program package, covering developments since 2015. A …
Chem quantum chemistry program package, covering developments since 2015. A …
A polymeric hydrogel electrocatalyst for direct water oxidation
Metal-free electrocatalysts represent a main branch of active materials for oxygen evolution
reaction (OER), but they excessively rely on functionalized conjugated carbon materials …
reaction (OER), but they excessively rely on functionalized conjugated carbon materials …
[HTML][HTML] The ORCA quantum chemistry program package
F Neese, F Wennmohs, U Becker… - The Journal of chemical …, 2020 - pubs.aip.org
In this contribution to the special software-centered issue, the ORCA program package is
described. We start with a short historical perspective of how the project began and go on to …
described. We start with a short historical perspective of how the project began and go on to …
Robust and efficient implicit solvation model for fast semiempirical methods
We present a robust and efficient method to implicitly account for solvation effects in modern
semiempirical quantum mechanics and force fields. A computationally efficient yet accurate …
semiempirical quantum mechanics and force fields. A computationally efficient yet accurate …
Atomically reconstructed palladium metallene by intercalation-induced lattice expansion and amorphization for highly efficient electrocatalysis
As an emerging class of materials with distinctive physicochemical properties, metallenes
are deemed as efficient catalysts for energy-related electrocatalytic reactions. Engineering …
are deemed as efficient catalysts for energy-related electrocatalytic reactions. Engineering …