Results 151 to 160 of about 149,182 (235)

Big-Data Analysis of Geometric Descriptors as Efficient Predictors of Energetic Stability in Nonplanar Polycyclic Aromatic Hydrocarbons. [PDF]

J Comput Chem
Gregory KP, Karton A.
europepmc   +1 more source

Nanoscale Optical Inhomogeneities From Compositional Segregation Within Individual GaN‐on‐Si Quantum Wells

Advanced Science, EarlyView.
This work visualizes local variations in luminescence and relates them to nanoscale chemical inhomogeneities in single InxGa1−xN quantum wells. We demonstrate that the elemental segregation is only inherent to quantum wells with high indium content. Density functional theory shows this to be the result of strain‐induced phase stabilization, explaining ...
Jing‐Yang Chung, Tara P. Mishra, Zackaria Mahfoud, Thomas E. Gage, Jianguo Wen, Katherine P. Rice, Isabelle Martin, Li Zhang, Govindo J. Syaranamual, Stephen J. Pennycook, Silvija Gradečak, Pieremanuele Canepa, Michel Bosman   +12 more
wiley   +1 more source

Modulating the photophysical properties of perylene-based light-harvesting materials <i>via</i> bay-induced distortion and core twisting: a combined computational and experimental study. [PDF]

RSC Adv
Arafa YH, El-Hendawy MM, Abdelmoneim A, El-Khouly ME.   +3 more
europepmc   +1 more source

The Importance of Being Proper [PDF]

, 2014
Patrizio Angelini, Giordano Da Lozzo, Giuseppe Di Battista, Fabrizio Frati, Vincenzo Roselli   +4 more
openaire   +3 more sources

Biomimetic Gradient Hydrogels Regulate Osteochondral Regeneration Microenvironment Remodeling via Spatiotemporal Programming Engineering

Advanced Science, EarlyView.
Electric field‑driven continuous gradient hydrogel GHZF4 achieves spatiotemporal growth factor release, modulates immune microenvironment, angiogenesis and osteochondral differentiation. It realizes cell‑free functional osteochondral repair in rat/rabbit models, offering a promising biomimetic strategy for gradient tissue regeneration.
Xiaolian Niu, Shengzhao Xiao, Di Huang, Xuesong Wang, Yanwei Cao, Xiaodan Sun, Nicholas Dunne, Xiaoming Li   +7 more
wiley   +1 more source

Phytochemical Characterization of <i>Euphorbia peplis</i> Extracts and Their Antioxidant, Enzyme Inhibitory, and Cytotoxic Activities: An Integrated Experimental and In Silico Study. [PDF]

Food Sci Nutr
Yagi S, Elhawary EA, Eldahshna OA, Singab ANB, Cetiz MV, Uba AI, Yapıcı I, Gulcin I, Fernandes E, Custódio L, Rodrigues MJ, Yildiztugay E, Zengin G.   +12 more
europepmc   +1 more source

The Preparatory (Anti)Bonding Character of Molecular Orbitals

Advanced Science, EarlyView.
Herein, a concept to qualitatively predict changes in bond dissociation energies upon reduction or oxidation of molecular compounds is introduced. Changing the population of so‐called preparatory molecular orbitals influences how molecular fragments are relaxing after bond cleavage, which is shown for isolated organometallic aluminum compounds as well ...
Jonas O. Wenzel, Johannes Werner, Pascal Weisenburger, Joachim Podlech, Ralf Köppe, Ingo Krossing, Dieter Fenske, Andreas Reiß, Claus Feldmann, Israel Fernández, Frank Breher   +10 more
wiley   +1 more source

From QSAR to deep learning: an interpretable comprehensive pipeline with a read-across approach for mutagenicity prediction <i>via</i> the Enalos Cloud Platform. [PDF]

RSC Adv
Varsou DD, Tsoumanis A, Longhin EM, Dusinska M, Mintis DG, Kolokathis PD, Papavasileiou KD, Lynch I, Melagraki G, Afantitis A.   +9 more
europepmc   +1 more source

Extended Anionic Network in Mixed‐Valent Nitridocobaltates(I/II) LnCo2N2 (Ln = La, Pr, Nd)

Advanced Science, EarlyView.
This study presents the high‐pressure synthesis of LnCo2N2 (Ln = La, Pr, Nd) with Co in mixed valent states of +I/+II. The compounds demonstrate the stabilization of a nitridocobaltate with extended anionic Co–N layers where Co is threefold coordinated.
Nina A. M. Prinz, Jonas M. Albrecht, Dominik Werhahn, Simon Steinberg, Clemens Ritter, Simon D. Kloß   +5 more
wiley   +1 more source

NMR and molecular dynamics demonstrate the RNA internal loop GAGU is dynamic and adjacent basepairs determine conformational preference. [PDF]

Biophys J
Akinyemi O, Kennedy SD, McSally JP, Mathews DH.   +3 more
europepmc   +1 more source