[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 …
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
In the past 30 years, Kohn–Sham density functional theory has emerged as the most popular
electronic structure method in computational chemistry. To assess the ever-increasing …
electronic structure method in computational chemistry. To assess the ever-increasing …
Enabling selective zinc-ion intercalation by a eutectic electrolyte for practical anodeless zinc batteries
Two major challenges hinder the advance of aqueous zinc metal batteries for sustainable
stationary storage:(1) achieving predominant Zn-ion (de) intercalation at the oxide cathode …
stationary storage:(1) achieving predominant Zn-ion (de) intercalation at the oxide cathode …
[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 …
OpenMolcas: From source code to insight
In this Article we describe the OpenMolcas environment and invite the computational
chemistry community to collaborate. The open-source project already includes a large …
chemistry community to collaborate. The open-source project already includes a large …
Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability
Psi4 is an ab initio electronic structure program providing methods such as Hartree–Fock,
density functional theory, configuration interaction, and coupled-cluster theory. The 1.1 …
density functional theory, configuration interaction, and coupled-cluster theory. The 1.1 …
From DFT to machine learning: recent approaches to materials science–a review
Recent advances in experimental and computational methods are increasing the quantity
and complexity of generated data. This massive amount of raw data needs to be stored and …
and complexity of generated data. This massive amount of raw data needs to be stored and …
Molecular mechanism of aggregation‐induced emission
Q Peng, Z Shuai - Aggregate, 2021 - Wiley Online Library
Deep understanding of the inherent luminescence mechanism is essential for the
development of aggregation‐induced emission (AIE) materials and applications. We first …
development of aggregation‐induced emission (AIE) materials and applications. We first …
Stereoselective amino acid synthesis by synergistic photoredox-pyridoxal radical biocatalysis
Develo** synthetically useful enzymatic reactions that are not known in biochemistry and
organic chemistry is an important challenge in biocatalysis. Through the synergistic merger …
organic chemistry is an important challenge in biocatalysis. Through the synergistic merger …
Deep learning in chemistry
Machine learning enables computers to address problems by learning from data. Deep
learning is a type of machine learning that uses a hierarchical recombination of features to …
learning is a type of machine learning that uses a hierarchical recombination of features to …