Results 121 to 130 of about 576,632 (313)

Linear and Two‐Dimensional Infrared Spectroscopy of the Multifunctional Vibrational Probe, 3‐(4‐Azidophenyl) Propiolonitrile. Deperturbing a Fermi Triad by Isotopic Substitution

ChemPhysChem, Volume 26, Issue 6, March 15, 2025.
Linear infrared spectroscopy combined with isotope labeling and density functional theory unravels the origin of a Fermi triad in a multifunctional vibrational chromophore. Ultrafast 2DIR‐spectroscopy reports directly on the dynamics and the intramolecular vibrational energy flow pathways in the isotopically deperturbed system. Abstract Infrared probes
Claudia Gräve, Jörg Lindner, Stefan Flesch, Luis I. Domenianni, Peter Vöhringer   +4 more
wiley   +1 more source

Solving two-point boundary value problems using generating functions: Theory and Applications to optimal control and the study of Hamiltonian dynamical systems

, 2003
Vincent Guibout, Daniel J. Scheeres
openalex   +1 more source

When Dihedral Angles Mask Denticity in Molecular Conductance

ChemPhysChem, EarlyView.
This study tests whether higher molecule–electrode denticity increases conductance in single‐molecule junctions. Using nonequilibrium Green's function technique in conjunction with density functional theory simulations and mechanically controlled break‐junction experiments on a tetradentate N‐heterohexacene, it is found that conductance depends mainly ...
Kevin Batzinger, Dylan Dyer, M. D. Hashan C. Peiris, Tarek H. El‐Assaad, Rashmi Yohani Amarakoon Arachchige, Sam LaMotte, Dominic V. McGrath, Oliver L.A. Monti, Manuel Smeu   +8 more
wiley   +1 more source

Ligand Field Tuning of Photoreactivity: Contrasting Low‐Spin and High‐Spin Fe(III)‐Azido Complexes

ChemPhotoChem, EarlyView.
Why do near‐identical Fe(III)‐azido complexes exhibit different photoreactivity profiles? Linking spin states and key normal modes to wavelength‐dependent photoreductive and photooxidative reaction paths shows how supposedly minor structural changes influence the spin ground state, in turn dictating the photoreactivity profile of the complexes.
Frederik Scherz, Vera Krewald
wiley   +1 more source

Modeling the Probability of Tsunami Fire Ignition Based on Data From the 2011 Tohoku and 2024 Noto Peninsula Earthquakes, With Recommendations to Reduce Emerging Fire Risk in Tsunami Vertical Evacuation Structures

Earthquake Engineering &Structural Dynamics, EarlyView.
ABSTRACT Recent tsunamigenic earthquakes in Japan have highlighted the emerging fire hazard triggered by tsunami inundation and its impact on tsunami vertical evacuation (TVE) structures. This new type of fire following earthquake, referred to as “tsunami fires,” may be a potential universal hazard that tsunami‐prone countries face; however, it has not
Tomoaki Nishino
wiley   +1 more source

Spin‐Crossover Modulated Luminescence in Materials and Molecular Complexes

Helvetica Chimica Acta, EarlyView.
The synergistic coupling of spin‐crossover and luminescent properties holds great promise for the development of multifunctional and stimuli‐responsive molecular materials. This contribution provides a comprehensive overview of the field, surveying the possible coupling mechanisms, the various synthetic strategies and their potential applicability, as ...
Charlotte Egger, Claude Piguet
wiley   +1 more source

Quantum computation of the electronic structure of some prototype solids. [PDF]

Sci Rep
Khandelwal N, Verma N, Jamdagni P, Kumar A.   +3 more
europepmc   +1 more source

Spin‐sensitive multifunctional devices based on lateral graphene/MoS2 heterostructures

InfoMat, EarlyView.
This study highlights the multifunctional capabilities of devices based on lateral graphene/MoS2 heterostructures and provides theoretical guidance for the design and fabrication of high‐performance rectifiers, spin filters, and optoelectronic devices based on various 2D lateral heterostructures. Abstract Using first‐principles calculations and quantum
Shun Song, Lu Qin, Juan Lyu, Zhi Wang, Jian Gong, Shenyuan Yang   +5 more
wiley   +1 more source

Generalized non-Hermitian Hamiltonian for guided resonances in photonic crystal slabs. [PDF]

Nanophotonics
Nguyen VA, Nguyen HS, Yuan Z, Nguyen DX, Dang C, Ha ST, Letartre X, Le-Van Q, Nguyen HS.   +8 more
europepmc   +1 more source

The prevalence of food insecurity and its relationship with wellbeing in a large, cross‐sectional study of children and young people in England

JCPP Advances, EarlyView.
AbstractBackgroundWe aimed to assess the prevalence of food insecurity reported by children and young people in four areas of England in 2023 and examine its association with mental health and wellbeing.MethodsWe used data from the OxWell student survey, a large, diverse, cross‐sectional study of 38,430 students aged 8–19 years, conducted primarily in ...
Giacomo Bignardi, Mina Fazel, OxWell Study Team, Sarah‐Jayne Blakemore   +3 more
wiley   +1 more source