Results 171 to 180 of about 89,902 (264)

Computational identification of novel SIRT4 inhibitors for diabetic nephropathy using pharmacophore modeling, molecular simulations, and DFT calculations. [PDF]

PLoS One
He W, Chen J.
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

Natural talc: a basic, cost-effective, and available catalyst for the one-pot synthesis of dihydropyranochromenes and pyranopyrazoles, along with related DFT calculations. [PDF]

Sci Rep
Dehghanizadeh A, Mirjalili BBF, Basharnavaz H.   +2 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

Synthesis, spectroscopic characterization and DFT calculations on [4-(sulfonylazide)phenyl]-1-azide

ARKIVOC, 2008
Abbas Teimouri, Alireza Najafi Chermahini, Mohammad Emami   +2 more
doaj   +1 more source

Electrochemical and Optical Experiments and DFT Calculations of 1,4,6,8-Tetrakis((<i>E</i>)-2-(thiophen-2-yl)vinyl)azulene. [PDF]

Molecules
Musina Borsaru C, Brotea AG, Cristea M, Stanciu G, Stefaniu A, Ungureanu EM.   +5 more
europepmc   +1 more source

Unveiling Exsolution‐Induced Giant Electronic and Magnetic Property Changes in Non‐Stoichiometric Titanate Perovskite Thin Films

Advanced Materials, EarlyView.
A giant insulator to metal transition and emergent superparamagnetism are revealed by nanoparticle exsolution in non‐stoichiometric titanate perovskite thin films. By combining transport, synchrotron spectroscopy, and first‐principles calculations, this work reveals how defect reconfiguration and lattice reconstruction fundamentally reshape electronic ...
Sungil Kim, June Ho Lee, Yaolong Xing, Dongchang Kim, Haeseong Jeong, Mongjun Jeong, Manuel Valvidares, Stuart S. P. Parkin, Sang Ho Oh, Donghwa Lee, Hyojin Yoon, Hyeon Han   +11 more
wiley   +1 more source

Mechanical, half-metallic ferro-magnetic and thermoelectric properties double perovskites Li₂W(Cl/Br)₆ for spintronic and energy devices: DFT-calculations. [PDF]

Sci Rep
Ahmad M, Khan R, Sohaib MU, Noor NA, Mumtaz S, Elansary HO, Ibrahim A.   +6 more
europepmc   +1 more source

Recent Progress in the Phase‐Controlled Synthesis of Ruthenium Nanocrystals for Catalytic Applications

Advanced Materials, EarlyView.
Template effect and kinetic control enable crystal‐phase engineering of Ru nanocrystals, granting access to either metastable fcc‐Ru or stable hcp‐Ru with distinct surface structures, thermal stabilities, and catalytic behaviors. Moreover, the hcp‐Ru can further serve as an epitaxial template to direct Pd and Rh nanocrystals into the metastable hcp ...
Jianlong He, Zhiqi Wang, Jiaqi Guan, Younan Xia   +3 more
wiley   +1 more source

Flavonoids as Promising Akt1 Inhibitors in Cancer Medicine: Insights From Molecular Docking, Dynamics, DFT Calculations, and In Vitro Validation. [PDF]

Cancer Rep (Hoboken)
Jamshidi S, Eghbalian A, Shojaei S, Taherkhani A, Feizi-Dehnayebi M.   +4 more
europepmc   +1 more source