Journal ArticleDOI
Multiwfn: a multifunctional wavefunction analyzer.
Tian Lu,Feiwu Chen +1 more
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TLDR
Five practical examples involving a wide variety of systems and analysis methods are given to illustrate the usefulness of Multiwfn, a multifunctional program for wavefunction analysis.Abstract:
Multiwfn is a multifunctional program for wavefunction analysis. Its main functions are: (1) Calculating and visualizing real space function, such as electrostatic potential and electron localization function at point, in a line, in a plane or in a spatial scope. (2) Population analysis. (3) Bond order analysis. (4) Orbital composition analysis. (5) Plot density-of-states and spectrum. (6) Topology analysis for electron density. Some other useful utilities involved in quantum chemistry studies are also provided. The built-in graph module enables the results of wavefunction analysis to be plotted directly or exported to high-quality graphic file. The program interface is very user-friendly and suitable for both research and teaching purpose. The code of Multiwfn is substantially optimized and parallelized. Its efficiency is demonstrated to be significantly higher than related programs with the same functions. Five practical examples involving a wide variety of systems and analysis methods are given to illustrate the usefulness of Multiwfn. The program is free of charge and open-source. Its precompiled file and source codes are available from http://multiwfn.codeplex.com.read more
Citations
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Journal ArticleDOI
Over 16% efficiency organic photovoltaic cells enabled by a chlorinated acceptor with increased open-circuit voltages
Yong Cui,Huifeng Yao,Jianqi Zhang,Tao Zhang,Yuming Wang,Ling Hong,Kaihu Xian,Bowei Xu,Shaoqing Zhang,Shaoqing Zhang,Jing Peng,Zhixiang Wei,Feng Gao,Jianhui Hou +13 more
TL;DR: This study demonstrates that finely tuning the OPV materials to reduce the bandgap-voltage offset has great potential for boosting the efficiency and unexpectedly obtain higher open-circuit voltages and achieve a record high PCE of 16.5% by chlorination.
Journal ArticleDOI
Quantitative analysis of molecular surface based on improved Marching Tetrahedra algorithm.
Tian Lu,Feiwu Chen +1 more
TL;DR: This article proposes a simple and reliable method to eliminate these unreasonably distributed surface vertices generated in the original MT, which can save more than 60% of total analysis time of electrostatic potential, yet the loss in accuracy is almost negligible.
Journal ArticleDOI
Anthraquinone-Based Intramolecular Charge-Transfer Compounds: Computational Molecular Design, Thermally Activated Delayed Fluorescence, and Highly Efficient Red Electroluminescence
Qisheng Zhang,H. Kuwabara,William J. Potscavage,Shuping Huang,Yasuhiro Hatae,Takumi Shibata,Chihaya Adachi +6 more
TL;DR: It is demonstrated that increasing the distance between donor (D) and acceptor (A) in intramolecular-charge-transfer molecules is a promising strategy for simultaneously achieving small ΔE(ST) and large k(F), which is in good agreement with those predicted by corrected time-dependent density functional theory.
Journal ArticleDOI
Density functional theory is straying from the path toward the exact functional.
TL;DR: The energy-minimizing electron densities for atomic species, as produced by 128 historical and modern DFT functionals, were found to become closer to the exact ones until the early 2000s, when this trend was reversed by unconstrained functionals sacrificing physical rigor for the flexibility of empirical fitting.
Journal ArticleDOI
Exploring Nature and Predicting Strength of Hydrogen Bonds: A Correlation Analysis Between Atoms-in-Molecules Descriptors, Binding Energies, and Energy Components of Symmetry-Adapted Perturbation Theory.
TL;DR: A fairly satisfactory correlation was found for the electron density at the bond critical point (BCP; ρBCP) of HBs, and a new and rigorous classification of H‐bonds (HBs) is proposed based on the SAPT decomposition.
References
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