Wenli Zou

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 24

Top Topics

Density Functional Theory

Energy Transfer

Transition Metal

Top Venues

Physical chemistry chemical physics : PCCP

The journal of physical chemistry. A

Journal of chemical theory and computation

Inorganic chemistry

This page only lists publications with an associated author ORCID identifier.

Publications

Wenxin Li, Michael Filatov Gulak, Wenli Zou
Calculation of electric field gradients with the exact two-component (X2C) quasi-relativistic method and its local approximations. Physical chemistry chemical physics : PCCP 26 (26) (2024)
Wenxin Li, Michael Filatov Gulak, Wenli Zou
Calculation of electric field gradients with the exact two-component (X2C) quasi-relativistic method and its local approximations. Physical chemistry chemical physics : PCCP 26 (26) (2024)
Wenxin Li, Michael Filatov Gulak, Wenli Zou
Calculation of electric field gradients with the exact two-component (X2C) quasi-relativistic method and its local approximations. Physical chemistry chemical physics : PCCP (2024)
Long Zhao, Wenli Zou
A general method for locating stationary points on the mixed-spin surface of spin-forbidden reaction with multiple spin states. The Journal of chemical physics 158 (22) (2023)
Dan Deng, BingBing Suo, Wenli Zou
New Light on an Old Story: Breaking Kasha's Rule in Phosphorescence Mechanism of Organic Boron Compounds and Molecule Design. International journal of molecular sciences 23 (2) (2022)
Yunwen Tao, Wenli Zou, Sadisha Nanayakkara, Elfi Kraka
LModeA-nano: A PyMOL Plugin for Calculating Bond Strength in Solids, Surfaces, and Molecules via Local Vibrational Mode Analysis. Journal of chemical theory and computation 18 (3) (2022)
Yingxiang Fu, Yue Niu, Ximin Liang, Hai-Tao Liu, Wenli Zou
High-Level Theoretical Study of the C 1 Π States of GaCl, GaBr, InCl, and InBr. The journal of physical chemistry. A 126 (33) (2022)
Zhimo Wang, BingBing Suo, Shiwei Yin, Wenli Zou
Quantum Chemical Simulation of the Qy Absorption Spectrum of Zn Chlorin Aggregates for Artificial Photosynthesis. Molecules (Basel, Switzerland) 26 (4) (2021)
Yannv Guo, Haiyan Zhu, He Zhao, Qinfu Zhao, Caihua Zhou, Bingbing Suo, Wenli Zou, Zhenyi Jiang, Yawei Li
A theoretical study of the electrochemical reduction of CO2 on cerium dioxide supported palladium single atoms and nanoparticles. Physical chemistry chemical physics : PCCP 23 (46) (2021)
Shu-Xian Hu, Wenli Zou
Stable copernicium hexafluoride (CnF6) with an oxidation state of VI. Physical chemistry chemical physics : PCCP (2021)
Yunwen Tao, Wenli Zou, Geng-Geng Luo, Elfi Kraka
Describing Polytopal Rearrangement Processes of Octacoordinate Structures. I. Renewed Insights into Fluxionality of the Rhenium Polyhydride Complex ReH5(PPh3)2(Pyridine). Inorganic chemistry 60 (4) (2021)
Yunwen Tao, Xianlong Wang, Wenli Zou, Geng-Geng Luo, Elfi Kraka
Unusual Intramolecular Motion of ReH 9 2- in K 2 ReH 9 Crystal: Circle Dance and Three-Arm Turnstile Mechanisms Revealed by Computational Studies. Inorganic chemistry 61 (2) (2021)
Wenli Zou, Guina Guo, BingBing Suo, Wenjian Liu
Analytic Energy Gradients and Hessians of Exact Two-Component Relativistic Methods: Efficient Implementation and Extensive Applications. Journal of chemical theory and computation 16 (3) (2020)
Peng Zhang, Hai-Tao Liu, Wenli Zou, Ping Zhang, Shu-Xian Hu
Relativistic Effects Stabilize the Planar Wheel-like Structure of Actinide-Doped Gold Clusters: An@Au7 (An = Th to Cm). The journal of physical chemistry. A 124 (40) (2020)
Wenli Zou, Yunwen Tao, Elfi Kraka
Describing Polytopal Rearrangements of Fluxional Molecules with Curvilinear Coordinates Derived from Normal Vibrational Modes: A Conceptual Extension of Cremer-Pople Puckering Coordinates. Journal of chemical theory and computation 16 (5) (2020)
Wen-Jing Zhang, Guanjun Wang, Ping Zhang, Wenli Zou, Shu-Xian Hu
The decisive role of 4f-covalency in the structural direction and oxidation state of XPrO compounds (X: group 13 to 17 elements). Physical chemistry chemical physics : PCCP (2020)
Wenli Zou, Yunwen Tao, Elfi Kraka
Systematic description of molecular deformations with Cremer-Pople puckering and deformation coordinates utilizing analytic derivatives: Applied to cycloheptane, cyclooctane, and cyclo[18]carbon. The Journal of chemical physics 152 (15) (2020)
Chuhuan He, Zhendong Li, Yibo Lei, Wenli Zou, BingBing Suo
Unraveling the Emission Mechanism of Radical-Based Organic Light-Emitting Diodes. The journal of physical chemistry letters 10 (3) (2019)
Yunwen Tao, Wenli Zou, Daniel Sethio, Niraj Verma, Yue Qiu, Chuan Tian, Dieter Cremer, Elfi Kraka
In Situ Measure of Intrinsic Bond Strength in Crystalline Structures: Local Vibrational Mode Theory for Periodic Systems. Journal of chemical theory and computation 15 (3) (2019)
BingBing Suo, Yongqin Lian, Wenli Zou, Yibo Lei
Electronic Structure of OsSi Calculated by MS-NEVPT2 with Inclusion of the Relativistic Effects. The journal of physical chemistry. A 122 (24) (2018)
Yunwen Tao, Chuan Tian, Niraj Verma, Wenli Zou, Chao Wang, Dieter Cremer, Elfi Kraka
Recovering Intrinsic Fragmental Vibrations Using the Generalized Subsystem Vibrational Analysis. Journal of chemical theory and computation 14 (5) (2018)
Wenli Zou, Ziyu Cai, Jiankang Wang, Kunyu Xin
An open library of relativistic core electron density function for the QTAIM analysis with pseudopotentials. Journal of computational chemistry 39 (22) (2018)
Kaiyuan Shen, BingBing Suo, Wenli Zou
Theoretical Study of Low-Lying Ω Electronic States of PtH and PtH. The journal of physical chemistry. A 121 (19) (2017)
Yunwen Tao, Wenli Zou, Dieter Cremer, Elfi Kraka
Characterizing Chemical Similarity with Vibrational Spectroscopy: New Insights into the Substituent Effects in Monosubstituted Benzenes. The journal of physical chemistry. A 121 (42) (2017)