Q. Zeng

发表

Identifying Tm@C82 isomers with density functional theory calculations

Minghui Yang, Mingli Yang, Hongqing He, 2010, Journal of physics. Condensed matter : an Institute of Physics journal.

The formation mechanism of binary semiconductor nanomaterials: shared by single-source and dual-source precursor approaches.

Kui Yu, Y. Tao, Qun Zeng, 2013, Angewandte Chemie.

First-principles study of electronic structures of hexa- and dodecanuclear silver clusters coordinated with organic ligands

Qun Zeng, Mingli Yang, Shengping Yu, 2011 .

First-principles study of the adsorption of lysine on hydroxyapatite (1 0 0) surface

D. He, Xing‐dong Zhang, H. Fan, 2012 .

Probing the surface structure of hydroxyapatite through its interaction with hydroxyl: a first-principles study

Li Zhang, Mingli Yang, G. Jiang, 2018, RSC advances.

Adsorption of methane in organic-rich shale nanopores: An experimental and molecular simulation study

Xiangjun Liu, Qun Zeng, Lixi Liang, 2017 .

Adsorption Behavior of Methane on Kaolinite

Xiangjun Liu, Qun Zeng, Jian Xiong, 2017 .

A density functional theory study of the hydration of calcium ions confined in the interlayer space of montmorillonites

Y. Meng, Jing Shi, Mingli Yang, 2014 .

Effect of interlayer counterions on the structures of dry montmorillonites with Si4+/Al3+ substitution

Y. Meng, Jing Shi, Mingli Yang, 2013 .

First-principles study of ammonium ions and their hydration in montmorillonites

Y. Meng, Jing Shi, Mingli Yang, 2013, Journal of Molecular Modeling.

Overcoming the difficulties of predicting conformational polymorph energetics in molecular crystals via correlated wavefunction methods† †Electronic supplementary information (ESI) available: Additional computational details, tables of energies, analysis of model convergence, & optimized crystal str

G. Beran, Peiyu Zhang, Guangxu Sun, 2020, Chemical science.

Characterization and biocompatibility of fluoridated biphasic calcium phosphate ceramics

H. Y. Yu, H. He, Q. Zeng, 2008 .

First-principles study on the hydroxyl migration from inner to surface in hydroxyapatite

Li Zhang, Mingli Yang, G. Jiang, 2018, Applied Surface Science.

Physisorption of cis‐ and trans‐decalin on Pt4 clusters from density functional theory calculations

Qun Zeng, Mingli Yang, Shengyong Yang, 2011 .

Investigation of methane adsorption on chlorite by grand canonical Monte Carlo simulations

Xiangjun Liu, Jian Xiong, Lixi Liang, 2017, Petroleum Science.

Core-shell interaction and its impact on the optical absorption of pure and doped core-shell CdSe/ZnSe nanoclusters.

Mingli Yang, Shengping Yu, Yingqi Cui, 2016, The Journal of chemical physics.

Local and nonlocal contributions to molecular first-order hyperpolarizability: a Hirshfeld partitioning analysis.

Liuxia Liu, Qun Zeng, Mingli Yang, 2012, The Journal of chemical physics.

First-Principles-Based Force Field for 2,6-Diamino-3,5-dinitropyrazine-1-oxide (LLM-105)

Jinshan Li, Qun Zeng, Mingli Yang, 2019, ACS omega.

Structures and optical absorptions of PbSe clusters from ab initio calculations.

Jing Shi, Qun Zeng, Mingli Yang, 2013, The Journal of chemical physics.

A first-principles study of methylcyclohexane adsorption on Pt4 clusters

Qun Zeng, Mingli Yang, Shengyong Yang, 2010 .

Vapor–Dissociation–Solid Growth of Three-Dimensional Graphite-like Capsules with Delicate Morphology and Atomic-level Thickness Control

Xuesong Li, K. H. Zhang, N. Mahmood, 2016 .

First-principles study of O2 activation on ligand-protected Au32 clusters.

Qun Zeng, Mingli Yang, Shengping Yu, 2013, Physical chemistry chemical physics : PCCP.

Polarizability as a tool to determine the electrostatic shielding effect of nanocarbon cages: a polarizability distribution study on noble gas endohedral fullerenes.

Laicai Li, Liuxie Liu, Quan Li, 2017, Physical chemistry chemical physics : PCCP.

Polarization response of clathrate hydrates capsulated with guest molecules.

Hui Huang, Jinshan Li, Qun Zeng, 2016, The Journal of chemical physics.

Polarization response of methane encapsulated in water cages

Minghui Yang, Xiangyu Fan, Luzhi Xu, 2013 .

A quantitative analysis of intramolecular charge transfer contribution to polarizability responses in donor-π-acceptor molecules

Ying Xue, Liuxia Liu, Qun Zeng, 2011 .

Methane Adsorption on Carbon Models of the Organic Matter of Organic-Rich Shales

Xiangjun Liu, Jian Xiong, Lixi Liang, 2017 .

Molecular simulation of methane adsorption in slit-like quartz pores

Xiangjun Liu, Lixi Liang, Xiong Jian, 2016 .

Interplay between geometrical and electronic stability of neutral and anionic Cu13 clusters: a first-principles study

Mingli Yang, H. Fu, Xinqin Wang, 2010 .

Effect of tertiary and secondary phosphines on low-temperature formation of quantum dots.

J. Ripmeester, Kui Yu, Y. Tao, 2013, Angewandte Chemie.

Gas-induced formation of Cu nanoparticle as catalyst for high-purity straight and helical carbon nanofibers.

D. Hui, Man Jiang, Zuowan Zhou, 2012, ACS nano.

Spin–orbit coupling effect on Au–C60 interaction: A density functional theory study

De‐Yin Wu, Mingli Yang, Xiang Chu, 2012 .

Optical absorption of warped nanographenes tuned by five- and seven-membered carbon rings.

Mingli Yang, Shengping Yu, Zhaoyang Lou, 2015, Physical chemistry chemical physics : PCCP.

The structure and optical absorption of single source precursors for II-VI quantum dots

G. Enright, Kui Yu, Jing Shi, 2013 .

Molecular Modeling Study of Selective Recognition Between Imidazole Cyclophane and Amino Acid Esters

Rong Xiao, Kai Lei, Qun Zeng, 2012 .

Icosahedral to double-icosahedral shape transition of copper clusters.

K. Jackson, Mingli Yang, Tingting Zhang, 2012, The Journal of chemical physics.