Organometallic Ir(iii) complexes: post-synthetic modification, photophysical properties and binuclear complex construction

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Accurate simulation of vibrationally resolved electronic (or vibronic) spectra requires not only an accurate evaluation of electronic structure but also a quantum mechanical treatment of nuclear motion. Solving the time-dependent Schrödinger equation (TDSE ...

We present a new method of Ba2MgWO6 single crystal synthesis that allows to grow larger crystals using a BaCl2 and MgCl2 flux. Difficulties to grow single crystals of a size suitable for macroscopic material property measurements caused the majority of cha ...

Indole is one of the most important heterocycles widely present in bioactive natural products, pharmaceuticals, agrochemicals and materials. Being easily accessible, the 2-nitrostyrenes are attractive starting materials for the indole synthesis and the Cad ...

We explore the interplay between randomness and magnetic frustration in the series of S = 12 Heisenberg square-lattice compounds Sr2CuTe1???xWxO6. Substituting W for Te alters the magnetic interactions dramatically, from strongly nearest-neighbor to next-n ...

Incorporating extended pi-conjugated organic cations in layered lead halide perovskites is a recent trend promising to merge the fields of organic semiconductors and lead halide perovskites. Herein, we integrate benzodithiophene (BDT) into Ruddlesden–Poppe ...

Size, morphology, and surface sites of electrocatalysts have a major impact on their performance. Understanding how, when, and why these parameters change under operating conditions is of importance for designing stable, active, and selective catalysts. He ...

Intersystem crossing (ISC) rates of transition-metal complexes are determined by the complex interplay of a molecule's electronic and structural dynamics. To broaden our understanding of these key factors, we investigate the case of the prototypical d(8)-d ...

The recent development of ultrafast extreme ultraviolet (XUV) coherent light sources bears great potential for a better understanding of the structure and dynamics of matter. Promising routes are advanced coherent control and nonlinear spectroscopy schemes ...

Here we show that a scaffold combining siloxide ligands and a bridging oxide allows the synthesis and characterization of the stable dinuclear uranium(IV) hydride complex [K-2{U(OSi((OBu)-Bu-t)(3))(3)(mu-O)(mu-H)(2)}], 2, which displays high reductive ...

Alkene functionality can be found in the majority of natural products, drugs, catalysts and organic materials. Therefore, methods of C-C double bond formation constitute a cornerstone of organic synthesis. Selective formation of either (Z)- or (E)-isomer i ...

Treatment of the known half-sandwich complexes of the type [(eta(6)-C6H6)RuCl2(P(OR)(3))] (R = Me or Ph) with SnCl2 yielded three new half-sandwich ruthenium complexes (C1-C3): [(eta(6)-C6H6)RuCl(SnCl3)(P(OMe)(3))] (C1), [(eta(6)-C6H6)RuCl(SnCl3)(P(OPh)(3) ...

In this work, the near-neutral photo-Fenton process, as a means of wastewater disinfection, was enhanced by the addition of Organic Acids (OAs), namely citric, ascorbic, tartaric and caffeic acid. The addition of OAs exhibited significant bacterial inactiv ...

Understanding how proteins function at the atomic level relies in part on a detailed characterization of their dynamics. Ubiquitin, a small single-domain protein, displays rich dynamic properties over a wide range of time scales. In particular, several reg ...

We report on maximum entropy method study of the experimental atomic and ionic charges of LiBD4 in its low-temperature orthorhombic phase. Synchrotron radiation x-ray powder diffraction data, neutron powder diffraction data, and density functional calculat ...

New trans-platinum planar amines (TPAs) represent a family of platinum-based drugs with cytotoxicity equivalent to that of cisplatin, but with negligible cross-resistance. According to the substitution pattern around the metal center, distinct DNA adducts ...

Glucose supply from blood to brain occurs through facilitative transporter proteins. A near linear relation between brain and plasma glucose has been experimentally determined and described by a reversible model of enzyme kinetics. A conformational four-st ...

Using a density-functional framework, we investigate the vibrational spectra of vitreous SiO2 to determine to what extent these spectra provide information about the medium-range structure of the oxide network. We carry out a comparative study involving th ...

In order to relate the conformational dynamics of the hammerhead ribozyme to its biological function the cleavage reaction catalyzed by the hammerhead ribozyme was monitored by time-resolved nuclear magnetic resonance (NMR) spectroscopy. For this purpose, ...

Organometallic Ir(iii) complexes: post-synthetic modification, photophysical properties and binuclear complex construction

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Functionalization of harmonic nanoparticles for drug release and multimodal imaging applications

Application of Hagedorn wavepackets to chemical dynamics and spectroscopy

Structure, heat capacity and Raman spectra of Ba2MgWO6 single crystals grown in BaCl2-MgCl2 flux

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Randomness and frustration in a S = (1/)(2) square-lattice Heisenberg antiferromagnet

Benzodithiophene‐Based Spacers for Layered and Quasi‐Layered Lead Halide Perovskite Solar Cells

Real-time Monitoring Reveals Dissolution/Redeposition Mechanism in Copper Nanocatalysts during the Initial Stages of the CO2 Reduction Reaction

Ultrafast Intersystem Crossing and Structural Dynamics of [Pt(ppy)(mu-(t)Bu(2)pz)](2)

Tracking attosecond electronic coherences using phase-manipulated extreme ultraviolet pulses

CO2 and CO/H-2 Conversion to Methoxide by a Uranium(IV) Hydride

Stereoselective synthesis of alkenes via base-metal-catalyzed addition reactions to alkynes and activation of hydrogen peroxide and carbon dioxide by iron complexes

Synthesis and In Vitro (Anticancer) Evaluation of eta(6)-Arene Ruthenium Complexes Bearing Stannyl Ligands

Remarkable enhancement of bacterial inactivation in wastewater through promotion of solar photo-Fenton at near-neutral pH by natural organic acids

Time Scales of Slow Motions in Ubiquitin Explored by Heteronuclear Double Resonance

Experimental charge density of LiBD4 from maximum entropy method

DNA Reactivity Profile of trans-Platinum Planar Amine Derivatives

Steady-state brain glucose transport kinetics re-evaluated with a four-state conformational model

Medium-range structure of vitreous SiO2 obtained through first-principles investigation of vibrational spectra

NMR-spectroscopic characterization of phosphodiester bond cleavage catalyzed by the minimal hammerhead ribozyme