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Electrocatalysis in alkaline media and alkaline membrane-based energy technologies
Hydrogen energy-based electrochemical energy conversion technologies offer the promise
of enabling a transition of the global energy landscape from fossil fuels to renewable energy …
of enabling a transition of the global energy landscape from fossil fuels to renewable energy …
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 …
Dinuclear Cu(I) molecular electrocatalyst for CO2-to-C3 product conversion
Molecular metal complex catalysts are highly tunable in terms of their CO2 reduction
performance by means of their flexible molecular design. However, metal complex catalysts …
performance by means of their flexible molecular design. However, metal complex catalysts …
Cation replacement method enables high-performance electrolytes for multivalent metal batteries
High-performance, cost-efficient electrolyte systems are sought after for high-energy-density
multivalent metal batteries. However, the expensive precursor and complex synthesis …
multivalent metal batteries. However, the expensive precursor and complex synthesis …
[HTML][HTML] Recent developments in the PySCF program package
P y SCF is a Python-based general-purpose electronic structure platform that supports first-
principles simulations of molecules and solids as well as accelerates the development of …
principles simulations of molecules and solids as well as accelerates the development of …
Structure-antioxidant activity relationship of methoxy, phenolic hydroxyl, and carboxylic acid groups of phenolic acids
The antioxidant activities of 18 typical phenolic acids were investigated using 2, 2′-
diphenyl-1-picrylhydrazyl (DPPH) and ferric ion reducing antioxidant power (FRAP) assays …
diphenyl-1-picrylhydrazyl (DPPH) and ferric ion reducing antioxidant power (FRAP) assays …
Carbohydrate-aromatic interface and molecular architecture of lignocellulose
Plant cell walls constitute the majority of lignocellulosic biomass and serve as a renewable
resource of biomaterials and biofuel. Extensive interactions between polysaccharides and …
resource of biomaterials and biofuel. Extensive interactions between polysaccharides and …
FCclasses3: Vibrationally‐resolved spectra simulated at the edge of the harmonic approximation
We introduce FCclasses3, a code to carry out vibronic simulations of electronic spectra and
nonradiative rates, based on the harmonic approximation. Key new features are …
nonradiative rates, based on the harmonic approximation. Key new features are …
Halogenation of the 3-position of pyridines through Zincke imine intermediates
Pyridine halogenation reactions are crucial for obtaining the vast array of derivatives
required for drug and agrochemical development. However, despite more than a century of …
required for drug and agrochemical development. However, despite more than a century of …
Implicit solvation methods for catalysis at electrified interfaces
Implicit solvation is an effective, highly coarse-grained approach in atomic-scale simulations
to account for a surrounding liquid electrolyte on the level of a continuous polarizable …
to account for a surrounding liquid electrolyte on the level of a continuous polarizable …