List of works - Xiaoyan Zheng

A DFT-based QSAR study of the toxicity of quaternary ammonium compounds on Chlorella vulgaris.

scientific article published on 24 April 2010

A novel strategy for realizing dual state fluorescence and low-temperature phosphorescence

scientific article

Anion-binding properties of π-electron deficient cavities in bis(tetraoxacalix[2]arene[2]triazine): a theoretical study

scientific article published on 29 April 2013

Charge-Transfer Complex Crystal Based on Extended-π-Conjugated Acceptor and Sulfur-Bridged Annulene: Charge-Transfer Interaction and Remarkable High Ambipolar Transport Characteristics

scientific article published on 24 March 2014

Coarse-grained molecular dynamics simulations of photoswitchable assembly and disassembly

scientific article

DFT study of the carbon- and nitrogen-pivot lariat crown ethers and their complexes with alkali metal cations: Na(+), K(+).

scientific article published in December 2009

Density functional theory study of calix[4]arene-N-azacrown-5, calix[4]arene-N-phenyl-azacrown-5, and their complexes with alkali-metal cations: Na+, K+, and Rb+.

scientific article published in May 2010

Density functional theory study of the potassium complexation of an unsymmetrical 1,3-alternate calix[4]-crown-5-N-azacrown-5 bearing two different crown rings

scientific article published on 26 January 2011

Few-Layer P4O2: A Promising Photocatalyst for Water Splitting

scientific article published on 01 March 2019

Giant anisotropic thermal expansion actuated by thermodynamically assisted reorientation of imidazoliums in a single crystal

scientific article published on 22 October 2019

Molecular Dynamics Simulations of the Supramolecular Assembly between an Azobenzene-Containing Surfactant and α-Cyclodextrin: Role of Photoisomerization

scientific article published on 09 January 2012

Non-aromatic annulene-based aggregation-induced emission system via aromaticity reversal process

scientific article published on 04 July 2019

Stretching single polymer chains of donor-acceptor foldamers: toward the quantitative study on the extent of folding

scientific article published on 14 November 2013

Systematic analysis of reactivities and fragmentation of glutathione and its isomer GluCysGly

scientific article published on 02 May 2014

Theoretical Prediction of Isotope Effects on Charge Transport in Organic Semiconductors

scientific article published on 17 June 2014

Two-Dimensional Lateral Heterostructures of Triphosphides: AlP3-GaP3 as a Promising Photocatalyst for Water Splitting

scientific article published on 18 November 2020

Understanding Lattice Strain-Controlled Charge Transport in Organic Semiconductors: A Computational Study

article

Understanding the Charge Transport and Polarities in Organic Donor-Acceptor Mixed-Stack Crystals: Molecular Insights from the Super-Exchange Couplings