Results 131 to 140 of about 218,969 (305)
Multi‐Scaled Cellulosic Nanonetworks from Tunicates
Advanced Functional Materials, EarlyView.Microbial and plant nanonetworks of cellulose have enabled a wide range of high‐performance yet sustainable materials. Herein, a third class of cellulosic nanonetworks is showcased by exploiting the only animal tissue‐producing cellulose nanofibers, i.e., ascidians. An ultrastructure including spherical cells and a microvasculature with diameters of 50–
Mano Govindharaj +10 more
wiley +1 more source
Arabian Journal of ChemistryThe initial triggering mechanism of nitromethane is investigated by first-principles molecular dynamics simulations and temperature-dependent Raman spectroscopy experiment.
Yajing Peng +6 more
doaj
Quantum Confinement in Hydrogen Bond [PDF]
arXiv, 2015 In this work, the quantum confinement effect is proposed as the cause of the displacement of the vibrational spectrum of molecular groups that involve hydrogen bonds. In this approach the hydrogen bond imposes a space barrier to hydrogen and constrains its oscillatory motion.
arxiv
A Low-barrier Hydrogen Bond Between Histidine of Secreted Phospholipase A2 and a Transition State Analog Inhibitor [PDF]
, 2003 Ming Poi +6 more
openalex +1 more source
Advanced Functional Materials, EarlyView.An asymmetric non‐fullerene acceptor BTP‐FT is developed by extending the end group of Y6‐BO with thiophene. The conformation of the molecule is determined by the noncovalent F···S interaction as demonstrated by 2D NMR and simulations. An efficiency of 18.39% is achieved in the resulting ternary solar cells processed from toluene.
Jingnan Wu +14 more
wiley +1 more source
Advanced Functional Materials, EarlyView.Oxygen‐doping modulated g‐C3N4 support enables a strong built‐in electric field (BIEF) in FeOCl‐OCN.This enhanced BIEF induces the rearrangement of Fe(II)/Fe(III) in FeOCl, which subtly improves intermediates adsorption and also reduces the energy barrier of *O production, thereby achieving efficient PMS activation with 1O2 and Fe(IV)= O as the primary
Ying Zeng +9 more
wiley +1 more source
Near Equivalence of Polarizability and Bond Order Flux Metrics for Describing Covalent Bond Rearrangements [PDF]
arXivIdentification of the breaking point for the chemical bond is essential for our understanding of chemical reactivity. The current consensus is that a point of maximal electron delocalization along the bonding axis separates the different bonding regimes of reactants and products.
arxiv
Asymmetric propagation of electronic wave function through molecular bonding and anti-bonding states [PDF]
arXiv, 2011 Electron transport through molecular bridge shows novel quantum features. Propogation of electronic wave function through molecular bridge is completely different than individual atomic bridge employed between two contacts. In case of molecular bridge electronic wave propagators interfere and effect conduction through molecular bonding and anti-bonding
arxiv
Advanced Functional Materials, EarlyView.This study examines the surface characteristics of AlInP (001), crucial for advanced solar cells and photoelectrochemical devices. Using theoretical modeling and experiments, it identifies how phosphorus‐rich and indium‐rich surfaces create mid‐gap states that pin the Fermi level and influence ultrafast electron dynamics.
Mohammad Amin Zare Pour +11 more
wiley +1 more source
Rethinking hydrogen-bond kinetics [PDF]
arXiv, 2013 At the fundamental level, our understanding of water hydrogen-bond dynamics has been largely built on the detailed analysis of classical molecular simulations. The latter served to develop a plethora of hydrogen bond definitions based on different properties, including geometrical distances, topology and energetics.
arxiv