Synthesis and structure of dipyrido-1,4-dithiins

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In ferroelectric switching, an applied electric field switches the system between two polar symmetry-equivalent states. In this work, we use first-principles calculations to explore the polar states of hydrogen-doped samarium nickelate (SNO) at a concentra ...

The detection of inelastically scattered soft x-rays with high energy resolution usually requires large grating spectrometers. Recently, photoelectron spectrometry for analysis of x-rays (PAX) has been rediscovered for modern spectroscopy experiments at sy ...

Using ultrafast broad-band transient absorption (TA) spectroscopy of photoexcited MAPbBr3 thin films with probe continua in the visible and the mid- to deep-ultraviolet (UV) ranges, we capture the ultrafast renormalization at the fundamental gap at the R s ...

Curcuminoids and their complexes continue to attract attention in medicinal chemistry, but little attention has been given to their metabolic derivatives. Here, the first examples of (arene)Ru(II) complexes with curcuminoid metabolites, tetrahydrocurcumin ...

To characterize in detail the charge density wave (CDW) transition of 1T-VSe2, its electronic structure and lattice dynamics are comprehensively studied by means of x-ray diffraction, muon spectroscopy, angle resolved photoemission (ARPES), diffuse and ine ...

Metal-porphyrins are studied intensively due their potential applications, deriving from the variety of electronic and chemical properties, tunable by selecting metal centers and functional groups. Metalation, de- and trans-metalation processes are fundame ...

The corner transfer matrix renormalization group (CTMRG) algorithm has been extensively used to investigate both classical and quantum two-dimensional (2D) lattice models. The convergence of the algorithm can strongly vary from model to model depending on ...

Structure determination of materials is key to understanding their physical properties. While single-crystal X-ray diffraction is the gold standard for structures displaying long-range order, many materials of interest are polycrystalline and/or disordered ...

Carbon K-edge resonant Auger spectra of gas-phase allene following excitation of the pre-edge 1s -> pi* transitions are presented and analysed with the support of EOM-CCSD/cc-pVTZ calculations. X-Ray absorption (XAS), X-ray photoelectron (XPS), valence ban ...

Solving native structures of such large molecules, like biomolecules, is often challenging, particularly due to the potentially infinite number of non-covalent interactions with water. In this thesis, we report the use of cold ion gas-phase action spectros ...

Dynamic nuclear polarisation (DNP) of solids doped with high-spin metal ions, such as Gd3+, is a useful strategy to enhance the nuclear magnetic resonance (NMR) sensitivity for these samples. Spin diffusion can relay polarisation throughout a sample, which ...

Bromine radical (Br center dot) has been hypothesized to be a key intermediate of bromate formation during ozonation. Once formed, Br center dot further reacts with ozone to eventually form bromate. However, this reaction competes with the reaction of Br c ...

The discovery of superconductivity in doped infinite-layer nickelate thin films has brought increased attention to the behavior of the doped perovskite phase. Despite this interest, the majority of existing studies pertain to hole-doped perovskite rare-ear ...

Molecules with inversion of the singlet and triplet excited-state energies are highly promising for the development of organic light-emitting diodes (OLEDs). To date, azaphenalenes are the only class of molecules where these inversions have been identified ...

Free-electron lasers and high-harmonic-generation table-top systems are new sources of extreme-ultraviolet to hard X-ray photons, providing ultrashort pulses that are intense, coherent and tunable. They are enabling a broad range of nonlinear optical and s ...

The Berry curvature dipole (BCD) is a key parameter that describes the geometric nature of energy bands in solids. It defines the dipole-like distribution of Berry curvature in the band structure and plays a key role in emergent nonlinear phenomena. The th ...

In this study, the poisoning effects of cerium oxide (CeO2) as the contaminant on the performance of proton exchange membrane fuel cells (PEMFCs) are evaluated. An experimental setup was developed to analyze the performance characteristic (I-V) curves in c ...

NMR crystallography has been around for half a century, but with the advent of NMR crystal structure determination protocols in the last decade it has shown perspectives that were not seen before. Amalgamation of NMR and crystal structure determination has ...

A few months before the COVID-19 pandemic, Pierre Vogel and Kendall N. Houk published with a new textbook Wiley-VCH, "Organic Chemistry: Theory, Reactivity, and Mechanisms in Modern Synthesis", with a foreword from the late Roberts H. Grubbs. The book demo ...

This study investigates chloride binding in blended cement pastes exposed to 0.5 M NaCl solutions (with and without pH adjustment) using X-ray diffraction and energy-dispersive X-ray spectroscopy image analysis (edxia). The aim is to better understand the ...

Synthesis and structure of dipyrido-1,4-dithiins

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'Fraternal-twin' ferroelectricity: competing polar states in hydrogen-doped samarium nickelate from first principles

A compact approach to higher-resolution resonant inelastic x-ray scattering detection using photoelectrons

Band Gap Renormalization at Different Symmetry Points in Perovskites

Ru(II)-Arene Complexes of Curcumin and Bisdesmethoxycurcumin Metabolites

Electronic structure and lattice dynamics of 1T-VSe2:Origin of the three-dimensional charge density wave

Stabilization versus competing de-metalation, trans-metalation and (cyclo)-dehydrogenation of Pd porphyrins at a copper surface

Critical line of the triangular Ising antiferromagnet in a field from a C3-symmetric corner transfer matrix algorithm

NMR Crystallography in the Big Data Era: New Methods and Applications Powered by Machine Learning

Jahn-Teller effects in initial and final states: high-resolution X-ray absorption, photoelectron and Auger spectroscopy of allene

Bridging Native and Intrinsic Structures of Microhydrated Biomolecules by Cold Ion Spectroscopy

Dynamic nuclear polarisation of 1H in Gd-doped In(OH)3

Reactivity of Bromine Radical with Dissolved Organic Matter Moieties and Monochloramine: Effect on Bromate Formation during Ozonation

Competition between Carrier Injection and Structural Distortions in Electron-Doped Perovskite Nickelate Thin Films

Symmetry-Induced Singlet-Triplet Inversions in Non-Alternant Hydrocarbons

Progress and prospects in nonlinear extreme-ultraviolet and X-ray optics and spectroscopy

Berry curvature dipole generation and helicity-to-spin conversion at symmetry-mismatched heterointerfaces

Poisoning Effects of Cerium Oxide (CeO2) on the Performance of Proton Exchange Membrane Fuel Cells (PEMFCs)

New methods for structure determination and speciation by NMR crystallography

Organic Chemistry and Synthesis Rely More and More upon Catalysts

Insights on chemical and physical chloride binding in blended cement pastes