Related papers: Exposing Hidden Alternative Conformations of Small…
Coupled-cluster calculations of static electronic dipole polarizabilities for 145 organic molecules are performed to create a reference data set. The molecules are composed from carbon, hydrogen, nitrogen, oxygen, fluorine, sulfur,…
Direct observation of single-molecule interactions and dynamic configurations in situ is a demanding challenge but crucial for both chemical and biological systems. However, optical microscopy that relies on bulk measurements cannot meet…
Hydrogen incorporation in diluted nitride semiconductors dramatically modifies the electronic and structural properties of the crystal through the creation of nitrogen-hydrogen complexes. We report a convergent beam electron-diffraction…
High-contrast peaks in the cosmic microwave background (CMB) anisotropy can appear as unresolved sources to observers. We fit simulated CMB maps generated with a cold dark matter model to a set of unresolved features at instrumental…
1,4-benzodiazepine-2-ones and their derivatives are prominent structures in medicinal chemistry. These biomolecules have wide biological activities and posses therapeutic applications. In this works, we introduce new derivatives of…
We consider theories where dark matter is composed of a thermal relic of weak scale mass, whose couplings to the Standard Model (SM) are however too small to give rise to the observed abundance. Instead, the abundance is set by annihilation…
Density functional theory (DFT) modeling of the physisorption of four different types of molecules (toluene, bromine dimmer, water and nitrogen dioxide) over and above graphene ripples has been performed. For all types of molecules changes…
Functional nano-templates enable self-assembly of otherwise impossible arrangements of molecules. A particular class of such templates is that of sp2 hybridized single layers of hexagonal boron nitride or carbon (graphene) on metal…
One approach for the simulation of metamaterials is to extend an associated continuum theory concerning its kinematic equations, and the relaxed micromorphic continuum represents such a model. It incorporates the Curl of the nonsymmetric…
Nuclear Magnetic Resonance (NMR) shielding constants of transition metals in solvated complexes are computed at the relativistic density functional theory (DFT) level. The solvent effects evaluated with subsystem-DFT approaches are compared…
Small molecules are often found to exhibit extraordinarily diverse biological activities. Metformin is one of them. It is widely used as anti-diabetic drug for type-two diabetes. In addition to that, metformin hydrochloride shows…
High-entropy MBenes (HE-MBenes) represent a promising, unexplored class of 2D materials for electrocatalysis. In this work, we present a systematic computational screening of 56 equiatomic quinary HE-MBene compositions from the {Ti, V, Cr,…
Zero-dimensional nanocrystals, as obtained by chemical synthesis, offer a broad range of applications, as their spectrum and thus their excitation gap can be tailored by variation of their size. Additionally, nanocrystals of the type ABC…
Microfluidic NMR spectroscopy can probe chemical and bio-chemical processes non-invasively in a tightly controlled environment. We present a dual-channel modular probe assembly for high efficiency microfluidic NMR spectroscopy and imaging.…
It has been reported that isotope fractionation can occur on gas chromatography (GC), yet little is known about concurrent dual-elements isotope fractionations on GC. Revelation of concurrent two-dimensional carbon and chlorine/bromine…
If there is a hidden photon -- i.e. a light abelian gauge boson in the hidden sector -- its kinetic mixing with the standard photon can produce a hidden cosmic microwave background (hCMB). For meV masses, resonant photon-hidden photon…
N-methylformamide, CH3NHCHO, may be an important molecule for interstellar pre-biotic chemistry because it contains a peptide bond. The rotational spectrum of the most stable trans conformer of CH3NHCHO is complicated by strong…
The $b_1$ structure function is an observable feature of a spin-1 system sensitive to non-nucleonic components of the target nuclear wave function. A simple model for hidden-color, six-quark configurations is proposed and found to give…
Phase structure of rapidly quenched solid helium samples is studied by the NMR technique. The pulse NMR method is used for measurements of spin-lattice $T_1$ and spin-spin $T_2$ relaxation times and spin diffusion coefficient $D$ for all…
Chromium thiophosphate (CrPS$_4$) is a layered two-dimensional antiferromagnetic semiconductor exhibiting intriguing spintronic and magneto-optical properties, yet its electronic band structure has remained experimentally uncharacterized.…