Results 221 to 230 of about 434,762 (285)

Quantum Mechanics/Molecular Mechanics Simulations Distinguish Insulin-Regulated Aminopeptidase Substrate (Oxytocin) and Inhibitor (Angiotensin IV) and Reveal Determinants of Activity and Inhibition. [PDF]

J Chem Inf Model
Hanževački M, Twidale RM, Lang EJM, Gerrard W, Wright DW, Stojevic V, Mulholland AJ.   +6 more
europepmc   +1 more source

Switchable Magnonic Crystals Based on Spin Crossover/CrSBr Heterostructures

Advanced Materials, EarlyView.
Multiscale modeling is employed to investigate the functionality of a light‐controlled, tunable magnonic crystal based on spin‐crossover Fe‐pz molecules integrated with a monolayer of CrSBr. Ab initio simulations confirm that the molecules remain functional on the CrSBr surface, while a semiclassical elastic model demonstrates that light‐induced ...
Andrei Shumilin, Sourav Dey, Denisa Coltuneac, Laurentiu Stoleriu, José J. Baldoví   +4 more
wiley   +1 more source

Quantum Mechanics Characterization of Non-Covalent Interaction in Nucleotide Fragments. [PDF]

Molecules
Tarek Ibrahim M, Wait E, Ren P.
europepmc   +1 more source

A Mechanistic Study of Bio‐Based Nanotemplated Carbon Nanofibers Derived From Water Processable Lignin Blends for Sustainable Energy Storage Applications

Advanced Materials, EarlyView.
As‐spun carbon materials produced from Lignosulfonate, gelatin, and alginate, selected for water solubility, and ability to produce templated sustainable carbon nanostructures. Gelatin and alginate are sacrificial during thermal processing, allowing the production of engineered high surface area nanostructures, which are further characterized for ...
Judith Miralda‐Jalle, Jamal El Haskouri, Shayon Bhattacharya, Anne Beaucamp, Tadhg Kennedy, Mario Culebras, Maurice N. Collins   +6 more
wiley   +1 more source

Ferromagnetism of Molecular Beam Epitaxy‐grown Ultra‐thin Cr2Ge2Te6 Films Down to the Monolayer Limit on Si Substrates

Advanced Materials, EarlyView.
Uniform monolayer Cr2Ge2Te6 films are achieved on Si substrates by molecular beam epitaxy. Intrinsic ferromagnetism with perpendicular magnetic anisotropy is established in the films by anomalous Hall effect and superconducting quantum interference device measurements, albeit with strong magnetic fluctuations characteristic of its 2D nature.
Pengfei Ji, Ruixuan Liu, Tianchen Zhu, Yang Chen, Yitian Tong, Jinxuan Liang, Yunhe Bai, Yunyi Zang, Zuhan Geng, Fangting Chen, Xiyu Hong, Jiatong Zhang, Luyi Yang, Qi‐Kun Xue, Ke He, Xiao Feng   +15 more
wiley   +1 more source

Quantum mechanics of particles constrained to spiral curves with application to polyene chains. [PDF]

J Mol Model
Anjos EVS, Pavão AC, da Silva LCB, Bastos CC.   +3 more
europepmc   +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

Analytical study of one dimensional time fractional Schrödinger problems arising in quantum mechanics. [PDF]

Sci Rep
Nadeem M, Alsayaad Y.
europepmc   +1 more source

Spin‐Orbit Torque Induced by Switchable Crystal Inversion Symmetry Breaking

Advanced Materials, EarlyView.
An exotic crystal inversion symmetry breaking in SrRuO3/BiFeO3 heterostructure is revealed, and it can be reversibly manipulated by the ferroelectric polarization of BiFeO3. This crystal inversion symmetry breaking can dramatically enhance the spin‐orbit torque efficiency in the SrRuO3 layer by more than 60%, providing an alternative to design an ...
Zhenyi Zheng, Shu Shi, Zhongran Liu, Qihan Zhang, Naafis Ahnaf Shahed, Himanshu Mavani, Guowei Zhou, Qian Chen, Cheng Zhang, Zhanqi Zhou, Tieyang Zhao, Rui Xiao, Lanxin Jia, Liang Liu, Evgeny Y. Tsymbal, Xiaohong Xu, He Tian, Jingsheng Chen   +17 more
wiley   +1 more source