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 …
Machine learning force fields
In recent years, the use of machine learning (ML) in computational chemistry has enabled
numerous advances previously out of reach due to the computational complexity of …
numerous advances previously out of reach due to the computational complexity of …
Independent gradient model based on Hirshfeld partition: A new method for visual study of interactions in chemical systems
T Lu, Q Chen - Journal of computational chemistry, 2022 - Wiley Online Library
The powerful independent gradient model (IGM) method has been increasingly popular in
visual analysis of intramolecular and intermolecular interactions in recent years. However …
visual analysis of intramolecular and intermolecular interactions in recent years. However …
In situ Raman spectroscopy reveals the structure and dissociation of interfacial water
Understanding the structure and dynamic process of water at the solid–liquid interface is an
extremely important topic in surface science, energy science and catalysis,–. As model …
extremely important topic in surface science, energy science and catalysis,–. As model …
Rational design of Lewis base molecules for stable and efficient inverted perovskite solar cells
Lewis base molecules that bind undercoordinated lead atoms at interfaces and grain
boundaries (GBs) are known to enhance the durability of metal halide perovskite solar cells …
boundaries (GBs) are known to enhance the durability of metal halide perovskite solar cells …
Epitaxial growth of wafer-scale molybdenum disulfide semiconductor single crystals on sapphire
Abstract Two-dimensional (2D) semiconductors, in particular transition metal
dichalcogenides (TMDCs), have attracted great interest in extending Moore's law beyond …
dichalcogenides (TMDCs), have attracted great interest in extending Moore's law beyond …
Stability-limiting heterointerfaces of perovskite photovoltaics
Optoelectronic devices consist of heterointerfaces formed between dissimilar
semiconducting materials. The relative energy-level alignment between contacting …
semiconducting materials. The relative energy-level alignment between contacting …
High carbon utilization in CO2 reduction to multi-carbon products in acidic media
Y ** of perovskite semiconductors and passivation of their grain boundaries remain
challenging but essential for advancing high-efficiency perovskite solar cells. Particularly, it …
challenging but essential for advancing high-efficiency perovskite solar cells. Particularly, it …