List of works - Mingli Yang

A reactive force field molecular dynamics study of molecular nitrogen and water mixtures under high temperature and high pressure

scientific article published on 17 April 2019

A study of optical absorption of cysteine-capped CdSe nanoclusters using first-principles calculations.

scientific article published on 11 March 2015

Ab initio study of the structure and magnetism of atomic oxygen adsorbed Scn (n = 2-14) clusters

scientific article published on 27 May 2009

Accelerating Discovery of Metal-Organic Frameworks for Methane Adsorption with Hierarchical Screening and Deep Learning

scientific article published on 11 November 2020

Comparative DFT study of N2 and NO adsorption on vanadium clusters V(n) (n = 2-13)

scientific article published on 28 May 2012

Comparative ab initio study of CO adsorption on Sc(n) and Sc(n)O (n = 2-13) clusters

scientific article published on 22 December 2011

Comparative study of the interaction of O2 and C2H4 with small vanadium clusters from density functional theory.

scientific article

Computational characterization of the structural and mechanical properties of nanoporous titania

scientific article published on 16 May 2019

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

scientific article published in April 2016

Coupled-cluster method for open-shell heavy-element systems with spin-orbit coupling

scientific article published in April 2017

Dielectric and optical properties of porous graphenes with uniform pore structures

scientific article published on 23 August 2019

Effect of Hydroxyapatite Surface on BMP-2 Biological Properties by Docking and Molecular Simulation Approaches

scientific article published on 03 April 2019

Effect of Mn doping on the electron injection in CdSe/TiO<sub>2</sub> quantum dot sensitized solar cells

scientific article published on 17 December 2020

Effect of Tertiary and Secondary Phosphines on Low-Temperature Formation of Quantum Dots

scientific article published on 25 March 2013

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

scientific article published on 04 December 2019

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

scientific article published on 17 January 2013

First-principles study of water desorption from montmorillonite surface.

scientific article published on 15 April 2016

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

scientific article published on 13 September 2012

In silico identification of EGFR-T790M inhibitors with novel scaffolds: start with extraction of common features

scientific article

Intramolecular charge transfer and first-order hyperpolarizability of planar and twisted sesquifulvalenes

article published in 2002

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

scientific article published on 01 June 2012

Micro-flowers changing to nano-bundle aggregates by translocation of the sugar moiety in Janus TA nucleosides

scientific article published on 14 March 2013

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

scientific article published on 01 July 2015

Polarization response of clathrate hydrates capsulated with guest molecules

scientific article published in May 2016

Shape, polarizability, and metallicity in silicon clusters

scientific article published on 30 March 2005

Size- and shape-dependent polarizabilities of sandwich and rice-ball Co(n)Bz(m) clusters from density functional theory.

scientific article published on 14 August 2008

Spin-orbit coupling with approximate equation-of-motion coupled-cluster method for ionization potential and electron attachment

scientific article published in October 2016

Structure and shape variations in intermediate-size copper clusters

scientific article published in January 2006

Structures and optical absorptions of PbSe clusters from ab initio calculations

scientific article published on 01 September 2013

Surface Structure of Hydroxyapatite from Simulated Annealing Molecular Dynamics Simulations

article

The Formation Mechanism of Binary Semiconductor Nanomaterials: Shared by Single-Source and Dual-Source Precursor Approaches

scientific article published on 04 September 2013

The effect of geometry on cluster polarizability: studies of sodium, copper, and silicon clusters at shape-transition sizes

scientific article published on 01 June 2011

Theoretical characterization on the size-dependent electron and hole trapping activity of chloride-passivated CdSe nanoclusters

scientific article published in April 2018

Theoretical investigation of adsorption of molecular oxygen on small copper clusters

scientific article published on 20 July 2011

List of works by Mingli Yang