Results 211 to 220 of about 9,130,676 (246)

Revealing GRK5 Activation Features by Interpretable Machine Learning and Molecular Dynamics Simulation. [PDF]

Int J Mol Sci
Song Y, Kong M, Zhang F, Pu X.
europepmc   +1 more source

Phase Engineering of Atomically Precise Nanoclusters (APNCs) of Gold and Beyond

Advanced Materials, EarlyView.
Engineering the structural phase of materials is of paramount importance for both fundamental research and practical applications. In this Review, we summarize the recent progress in controlling the phases of atomically precise nanoclusters (APNCs) of gold, silver and copper, as well as bimetallic systems. The phase‐enabled material properties of APNCs
Yitong Wang, Avirup Sardar, Weijie Ji, Zhongyu Liu, Rongchao Jin   +4 more
wiley   +1 more source

Atomistic insight into Al-Mg friction stir welding process via molecular dynamics simulation. [PDF]

PLoS One
Nguyen VT, Hoang VH, Nguyen TT, Thien TN, Vo XT, Nguyen VTT.   +5 more
europepmc   +1 more source

Trions as Fundamental Species in Chemically Doped Polymer Semiconductors

Advanced Materials, EarlyView.
This work shows that exciton–charge carrier coupling in doped polymer semiconductors gives rise to multi‐particle states, including trions—quasiparticles consisting of two holes and one electron under p‐doping—and bound exciton‐hole pairs, as identified through spectroscopic and theoretical analysis.
Hongmo Li, Henry J. Kantrow, David A. Valverde‐Chávez, Meghan McNeil, Arianna Magni, Mohammad Balooch Qarai, Jude Kpare, Jaden Cramlet, Qiao He, Félix Thouin, Zhihao Feng, Yadong Zhang, Andrew Comstock, Stephen Barlow, Jason Azoulay, Seung Soon Jang, Renaud Demadrille, Martin Heeney, Seth Marder, Nicholas J. Hestand, Alberto Salleo, Frank C. Spano, Carlos Silva‐Acuña, Natalie Stingelin   +23 more
wiley   +1 more source

Large‐Scale Determination of Frontier Orbital Energies of Disordered Small‐Molecule Organic Semiconductors Using Exciplex Emission Spectra

Advanced Materials, EarlyView.
ABSTRACT Accurately knowing the frontier orbital energies of the structurally disordered small‐molecule organic semiconductors that are used in optoelectronic devices such as organic light‐emitting diodes is required to rationally improve their performance. Here, we show that these energies can be deduced with a large accuracy from the peak energies of
Christian B. McDonald, Hiroki Tomita, Giacomo Cotelli, Louka L. Brüll, Nanno G. de Rooij, Lucas R.L. Norg, Milo Clément, Reinder Coehoorn   +7 more
wiley   +1 more source

Investigating the mechanisms of PhIP-induced colorectal cancer through network toxicology, machine learning, and molecular dynamics simulation. [PDF]

Transl Cancer Res
Gao Y, Ye Q, Zhen Y, Wang Y, Wang Y, Zeng Y, Liu X, Zhou X, Chen W.   +8 more
europepmc   +1 more source

Non-Equilibrium Molecular Dynamics Simulation Captures Potential New Drug Target: Ec-MscL Gating Mechanism Explored with External Electric Field. [PDF]

Antibiotics (Basel)
Han F, Wray R, Blount P, Wang J.
europepmc   +1 more source

Acute Myeloid Leukemia(AML) proteins for in silico drug design using pharmacophore modeling, molecular docking and molecular dynamics simulation. [PDF]

PLoS One
Bosu P, Adhikary T, Rafi AS, Iqbal N, Rasool F, Ahmed P.   +5 more
europepmc   +1 more source

Molecular Dynamics Simulation of Surface Properties in Styrene-Based Unsaturated Cardanol Sulfonate Surfactants. [PDF]

ACS Omega
Liu W, Lu C, Xia M, Zhao X, Zhang Z, Huang R, Xiao FL, Ding W.   +7 more
europepmc   +1 more source