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 …
Solar fuels: research and development strategies to accelerate photocatalytic CO 2 conversion into hydrocarbon fuels
E Gong, S Ali, CB Hiragond, HS Kim… - Energy & …, 2022 - pubs.rsc.org
Photocatalytic production of solar fuels from CO2 is a promising strategy for addressing
global environmental problems and securing future energy supplies. Although extensive …
global environmental problems and securing future energy supplies. Although extensive …
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 …
Phase transformations in an ultralight BCC Mg alloy during anisothermal ageing
T ** in Cesium Zinc Halides Single Crystals Enabling High‐Efficiency Near‐Infrared Emission
Luminescent metal halide materials with flexible crystallography/electronic structures and
tunable emission have demonstrated broad application prospects in the visible light region …
tunable emission have demonstrated broad application prospects in the visible light region …
Orbital-free density functional theory: An attractive electronic structure method for large-scale first-principles simulations
Kohn–Sham Density Functional Theory (KSDFT) is the most widely used electronic structure
method in chemistry, physics, and materials science, with thousands of calculations cited …
method in chemistry, physics, and materials science, with thousands of calculations cited …
Photocatalytic CO2 Reduction: A Review of Ab Initio Mechanism, Kinetics, and Multiscale Modeling Simulations
Climate change has prompted scientists to search for possible ways of reducing CO2
emissions or even capturing it from the atmosphere. Catalytic reduction of CO2 into value …
emissions or even capturing it from the atmosphere. Catalytic reduction of CO2 into value …