[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 …
Twisted intramolecular charge transfer (TICT) and twists beyond TICT: from mechanisms to rational designs of bright and sensitive fluorophores
The twisted intramolecular charge transfer (TICT) mechanism has guided the development
of numerous bright and sensitive fluorophores. This review briefly overviews the history of …
of numerous bright and sensitive fluorophores. This review briefly overviews the history 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 …
Single-junction organic solar cell with over 15% efficiency using fused-ring acceptor with electron-deficient core
Recently, non-fullerene n-type organic semiconductors have attracted significant attention
as acceptors in organic photovoltaics (OPVs) due to their great potential to realize high …
as acceptors in organic photovoltaics (OPVs) due to their great potential to realize high …
Fluorinated interphase enables reversible aqueous zinc battery chemistries
Metallic zinc is an ideal anode due to its high theoretical capacity (820 mAh g− 1), low redox
potential (− 0.762 V versus the standard hydrogen electrode), high abundance and low …
potential (− 0.762 V versus the standard hydrogen electrode), high abundance and low …
Computation-based regulation of excitonic effects in donor-acceptor covalent organic frameworks for enhanced photocatalysis
The strong excitonic effects widely exist in polymer-semiconductors and the large exciton
binding energy (E b) seriously limits their photocatalysis. Herein, density functional theory …
binding energy (E b) seriously limits their photocatalysis. Herein, density functional theory …
An sp-hybridized all-carboatomic ring, cyclo [18] carbon: Electronic structure, electronic spectrum, and optical nonlinearity
Z Liu, T Lu, Q Chen - Carbon, 2020 - Elsevier
The electronic spectrum and optical nonlinearity of the sp-hybridized cyclo [18] carbon with
novel topology are studied by means of (time-dependent) density functional theory …
novel topology are studied by means of (time-dependent) density functional theory …
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 …
[HTML][HTML] TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations
TURBOMOLE is a collaborative, multi-national software development project aiming to
provide highly efficient and stable computational tools for quantum chemical simulations of …
provide highly efficient and stable computational tools for quantum chemical simulations of …
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
A summary of the technical advances that are incorporated in the fourth major release of the
q-Chem quantum chemistry program is provided, covering approximately the last seven …
q-Chem quantum chemistry program is provided, covering approximately the last seven …