The Torsional Barriers of 2-Hydroxy- and 2-Fluorobiphenyl: Small but Measurable

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Structure elucidation of amorphous materials and microcrystalline solids is one of the key challenges in chemistry today. While techniques such as single crystal diffraction and cryo-electron microscopy are generally not able to characterize such materials ...

While 1H-1H J-couplings are the cornerstone of all spectral assignment methods in solution-state NMR, they are yet to be observed in solids. Here we observe 1H-1H J-couplings in plastic crystals of (1S)-(−)-camphor in solid-state NMR at magic angle spinnin ...

Non-covalent bonding patterns are commonly harvested as a design principle in the field of catalysis, supramolecular chemistry, and functional materials to name a few. Yet, their computational description generally neglects finite temperature and environme ...

Interatomic processes play a crucial role in weakly bound complexes exposed to ionizing radiation; therefore, gaining a thorough understanding of their efficiency is of fundamental importance. Here, we directly measure the timescale of interatomic Coulombi ...

Magnetic resonance spectroscopy (MRS) and spectroscopic imaging (MRSI) allow the chemical analysis of physiological processes in vivo and provide powerful tools in the life sciences and for clinical diagnostics. Excellent homogeneity of the static B(0)magn ...

One of the fundamental properties of semiconductors is their ability to support highly tunable electric currents in the presence of electric fields or carrier concentration gradients. These properties are described by transport coefficients such as electro ...

Dynamic nuclear polarization can be used to hyperpolarize the bulk of proton-free inorganic materials in magic angle spinning NMR experiments. The hyperpolarization is generated on the surface of the material with incipient wetness impregnation and from th ...

Molybdenum ditelluride, MoTe2, is a versatile material where the topological phase can be readily tuned by manipulating the associated structural phase transition. The fine details of the band structure of MoTe2, key to understanding its topological proper ...

The regulation of several processes inside and outside the cell depends on the action of a particular class of enzymes, called allosteric. In allosteric macromolecules, binding a ligand at one site affects the binding activity at a distal functional site, ...

The synthesis of molecular-sieving zeolitic membranes by the assembly of building blocks, avoiding the hydrothermal treatment, is highly desired to improve reproducibility and scalability. Here we report exfoliation of the sodalite precursor RUB-15 into cr ...

Reactions with ozone transform organic and inorganic molecules in water treatment systems as well as in atmospheric chemistry, either in the aqueous phase, at gas/particle interfaces, or in the gas phase. Computed thermokinetic data can be used to estimate ...

We introduce a simple strategy to access and readout nuclear singlet order based on the alternate repetition of hard pulses and delays. We demonstrate the general applicability of the method by accessing nuclear singlet order in spin systems characterized ...

Machine learning algorithms have recently emerged as a tool to generate force fields which display accuracies approaching the ones of the ab-initio calculations they are trained on, but are much faster to compute. The enhanced computational speed of machin ...

The photophysical dynamics of 2-aminopurine riboside (2APr) in CHCl3 have been studied following excitation at (pump) = 310 nm by means of femtosecond transient vibrational absorption spectroscopy (TVAS) aided by quantum chemical density functional theory ...

Using the dynamical matrix of a crystal obtained from ab initio calculations, we have evaluated the strength of the dynamic flexoelectric effect and found it comparable to that of the static bulk flexoelectric effect, in agreement with earlier order-of-mag ...

Recent ultrafast magnetic-sensitive measurements [Johnson et al., Phys. Rev. B 92, 184429 (2015); Bothschafter et al., Phys. Rev. B 96, 184414 (2017)] have revealed a delayed melting of the long-range cycloid spin order in TbMnO 3 following photoexcitation ...

The ab initio calculation of charged supercells within density-functional theory is a necessary step to access several important properties of matter. The relaxation volume of charged point defects or the partial molar volume of ions in solution are two su ...

We report inelastic neutron scattering measurements of the magnetic excitations in Ba2CuTeO6, proposed by ab initio calculations to magnetically realize weakly coupled antiferromagnetic two-leg spin-1/2 ladders. Isolated ladders are expected to have a sing ...

Modeling proton-induced damage in biological systems, in particular in DNA building blocks, is of major concern in studies on cancer proton therapy. This is indeed an extremely complex process and analysis of the mechanism at the molecular level is of cruc ...

We have measured electronic and conformer-specific vibrational spectra of hydrated dibenzo-18-crown-6 (DB18C6) complexes with potassium ion, K+center dot DB18C6 center dot(H2O)(n) (n = 1-5), in a cold, 22-pole ion trap. We also present for comparison spect ...

The Torsional Barriers of 2-Hydroxy- and 2-Fluorobiphenyl: Small but Measurable

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Structure determination by NMR Crystallography, from microcrystalline powders to amorphous molecular solids

Observation of 1H-1H J-couplings in fast magic-angle-spinning solid-state NMR spectroscopy

Assessing the persistence of chalcogen bonds in solution with neural network potentials

Ultrafast Resonant Interatomic Coulombic Decay Induced by Quantum Fluid Dynamics

B(0)shimming for in vivo magnetic resonance spectroscopy: Experts' consensus recommendations

First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials

Hyperpolarization transfer pathways in inorganic materials

Low-energy excitations in type-II Weyl semimetal T-d-MoTe2 evidenced through optical conductivity

Mechanics and co-evolution of allosteric materials and proteins

Gas-sieving zeolitic membranes fabricated by condensation of precursor nanosheets

Gas-Phase Ozone Reactions with a Structurally Diverse Set of Molecules: Barrier Heights and Reaction Energies Evaluated by Coupled Cluster and Density Functional Theory Calculations

Homonuclear ADAPT: A general preparation route to long-lived nuclear singlet order

On machine learning force fields for metallic nanoparticles

Efficient intersystem crossing in 2-aminopurine riboside probed by femtosecond time-resolved transient vibrational absorption spectroscopy

Dynamic flexoelectric effect in perovskites from first-principles calculations

Lattice-mediated magnetic order melting in TbMnO3

Pressure, relaxation volume, and elastic interactions in charged simulation cells

Spin dynamics of coupled spin ladders near quantum criticality in Ba2CuTeO6

Modeling proton-induced damage on 2-deoxy-D-ribose. Conformational analysis

Microhydration Effects on the Encapsulation of Potassium Ion by Dibenzo-18-Crown-6