CRYSTAL23: A program for computational solid state physics and chemistry
The Crystal program for quantum-mechanical simulations of materials has been bridging the
realm of molecular quantum chemistry to the realm of solid state physics for many years …
realm of molecular quantum chemistry to the realm of solid state physics for many years …
Antimicrobial MOFs
Infections caused by microbes constitute a severe risk to public health and the increasing
resistance of pathogens to antibiotics has led to serious health problems in recent years …
resistance of pathogens to antibiotics has led to serious health problems in recent years …
The role of machine learning in the understanding and design of materials
Develo** algorithmic approaches for the rational design and discovery of materials can
enable us to systematically find novel materials, which can have huge technological and …
enable us to systematically find novel materials, which can have huge technological and …
[HTML][HTML] Understanding the diversity of the metal-organic framework ecosystem
Millions of distinct metal-organic frameworks (MOFs) can be made by combining metal
nodes and organic linkers. At present, over 90,000 MOFs have been synthesized and over …
nodes and organic linkers. At present, over 90,000 MOFs have been synthesized and over …
Metal–organic frameworks: Structures and functional applications
Abstract Metal–organic frameworks (MOFs), constructed by organic linkers and metal nodes,
are a new class of crystalline porous materials with significant application potentials …
are a new class of crystalline porous materials with significant application potentials …
Big-data science in porous materials: materials genomics and machine learning
By combining metal nodes with organic linkers we can potentially synthesize millions of
possible metal–organic frameworks (MOFs). The fact that we have so many materials opens …
possible metal–organic frameworks (MOFs). The fact that we have so many materials opens …
Metal-organic frameworks for catalysis: State of the art, challenges, and opportunities
Abstract Metal-organic frameworks (MOFs), also known as porous coordination polymers
(PCPs), are a unique class of porous crystalline materials that are constructed by metal …
(PCPs), are a unique class of porous crystalline materials that are constructed by metal …
Using machine learning and data mining to leverage community knowledge for the engineering of stable metal–organic frameworks
Although the tailored metal active sites and porous architectures of MOFs hold great promise
for engineering challenges ranging from gas separations to catalysis, a lack of …
for engineering challenges ranging from gas separations to catalysis, a lack of …
A data-science approach to predict the heat capacity of nanoporous materials
The heat capacity of a material is a fundamental property of great practical importance. For
example, in a carbon capture process, the heat required to regenerate a solid sorbent is …
example, in a carbon capture process, the heat required to regenerate a solid sorbent is …
Precision-engineered construction of proton-conducting metal–organic frameworks
Proton-conducting materials have attracted considerable interest because of their extensive
application in energy storage and conversion devices. Among them, metal–organic …
application in energy storage and conversion devices. Among them, metal–organic …