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In silico identification of EGFR-T790M inhibitors with novel scaffolds: start with extraction of common featuresFirst-principles study of water desorption from montmorillonite surface.Size- and shape-dependent polarizabilities of sandwich and rice-ball Co(n)Bz(m) clusters from density functional theory.Structure and shape variations in intermediate-size copper clusters.Coupled-cluster method for open-shell heavy-element systems with spin-orbit coupling.Spin-orbit coupling with approximate equation-of-motion coupled-cluster method for ionization potential and electron attachment.Polarization response of clathrate hydrates capsulated with guest molecules.Core-shell interaction and its impact on the optical absorption of pure and doped core-shell CdSe/ZnSe nanoclusters.Theoretical characterization on the size-dependent electron and hole trapping activity of chloride-passivated CdSe nanoclusters.A study of optical absorption of cysteine-capped CdSe nanoclusters using first-principles calculations.Comparative study of the interaction of O2 and C2H4 with small vanadium clusters from density functional theory.Surface Structure of Hydroxyapatite from Simulated Annealing Molecular Dynamics SimulationsIntramolecular charge transfer and first-order hyperpolarizability of planar and twisted sesquifulvalenesShape, polarizability, and metallicity in silicon clustersEffect of Tertiary and Secondary Phosphines on Low-Temperature Formation of Quantum DotsThe Formation Mechanism of Binary Semiconductor Nanomaterials: Shared by Single-Source and Dual-Source Precursor ApproachesComparative ab initio study of CO adsorption on Sc(n) and Sc(n)O (n = 2-13) clustersAb initio study of the structure and magnetism of atomic oxygen adsorbed Scn (n = 2-14) clustersComparative DFT study of N2 and NO adsorption on vanadium clusters V(n) (n = 2-13)Local and nonlocal contributions to molecular first-order hyperpolarizability: a Hirshfeld partitioning analysisThe effect of geometry on cluster polarizability: studies of sodium, copper, and silicon clusters at shape-transition sizesTheoretical investigation of adsorption of molecular oxygen on small copper clustersGas-induced formation of Cu nanoparticle as catalyst for high-purity straight and helical carbon nanofibersOptical absorption of warped nanographenes tuned by five- and seven-membered carbon ringsStructures and optical absorptions of PbSe clusters from ab initio calculationsFirst-principles study of ammonium ions and their hydration in montmorillonitesMicro-flowers changing to nano-bundle aggregates by translocation of the sugar moiety in Janus TA nucleosidesFirst-Principles-Based Force Field for 2,6-Diamino-3,5-dinitropyrazine-1-oxide (LLM-105)Effect of Hydroxyapatite Surface on BMP-2 Biological Properties by Docking and Molecular Simulation ApproachesDielectric and optical properties of porous graphenes with uniform pore structuresA reactive force field molecular dynamics study of molecular nitrogen and water mixtures under high temperature and high pressure
P50
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P50
description
onderzoeker
@nl
researcher
@en
հետազոտող
@hy
name
Mingli Yang
@ast
Mingli Yang
@en
Mingli Yang
@es
Mingli Yang
@nl
Mingli Yang
@sl
type
label
Mingli Yang
@ast
Mingli Yang
@en
Mingli Yang
@es
Mingli Yang
@nl
Mingli Yang
@sl
prefLabel
Mingli Yang
@ast
Mingli Yang
@en
Mingli Yang
@es
Mingli Yang
@nl
Mingli Yang
@sl
P106
P31
P496
0000-0001-8590-8840