[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 …
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 …
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 …
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 …
[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 …
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 …
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 …
Crystallography, morphology, electronic structure, and transport in non-fullerene/non-indacenodithienothiophene polymer: Y6 solar cells
Emerging nonfullerene acceptors (NFAs) with crystalline domains enable high-performance
bulk heterojunction (BHJ) solar cells. Thermal annealing is known to enhance the BHJ …
bulk heterojunction (BHJ) solar cells. Thermal annealing is known to enhance the BHJ …
Eliminating nonradiative decay in Cu (I) emitters:> 99% quantum efficiency and microsecond lifetime
Luminescent complexes of heavy metals such as iridium, platinum, and ruthenium play an
important role in photocatalysis and energy conversion applications as well as organic light …
important role in photocatalysis and energy conversion applications as well as organic light …