Related papers: Exposing Hidden Alternative Conformations of Small…
A calculational study of the trihalomethanes chloroform (CHCl_3) and bromoform (CHBr_3) adsorbed on graphene is presented. The study uses the van der Waals density functional method vdW-DF to obtain adsorption energies and adsorption…
Evidence is presented that 2MASS J03202839-0446358, a late-type dwarf with discrepant optical (M8:) and near-infrared (L1) spectral types, is an as-yet unresolved stellar/brown dwarf binary with late-type M dwarf and T dwarf components.…
Nuclear Magnetic Resonance (NMR) spectroscopy is essential for revealing molecular structure, electronic environment, and dynamics. Accurate NMR shift prediction allows researchers to validate structures by comparing predicted and observed…
Rapid determination of molecular structures can greatly accelerate workflows across many chemical disciplines. However, elucidating structure using only one-dimensional (1D) NMR spectra, the most readily accessible data, remains an…
We embark on a quest to identify small molecules in the chemical space that can potentially violate Hund's rule. Utilizing twelve TDDFT approximations and the ADC(2) many-body method, we report the energies of S$_1$ and T$_1$ excited states…
We consider a fractional generalization of two-dimensional (2D) quantum-mechanical Kepler problem corresponding to 2D hydrogen atom. Our main finding is that the solution for discreet spectrum exists only for $\mu>1$ (more specifically $1 <…
The defect-mediated hexagonal boron nitride (hBN) supercell display the visible optical spectra and electronic characteristics. The defects in the hBN supercell include the atomic vacancy, antisite, antisite vacancy, and substitution of a…
Carbon nanomembranes (CNMs) are nanometer-thin disordered carbon materials that are suitable for a range of applications, from energy generation and storage, through to water filtration. The structure-property relationships of these…
We investigate the soliton structure of novel (2+1)-dimensional nonlinear partial differential evolution(NLPDE) equations which may govern the behavior of a barothropic relaxing medium beneath high-frequency perturbations. As a result, we…
This study investigated the consistency/inconsistency of carbon isotope compositions of chlorine-isotopologue pairs, e.g., 12C235Cl4 vs. 12C13C35Cl4, of individual organochlorines including two chloroethylenes, three polychlorinated…
We follow the line of reasoning that hidden broken symmetries are the root of quantum oscillations observed in underdoped superconductors and examine the role of bilayer splitting and incommensuration. This is a view that eschews the notion…
The electronic correlations in oxide HTSC in the normal state are analyzed by the generalized Hartree-Fock theory of Nambu and Gorkov. It yields two kinds of pseudogaps, the small pseudogap (SPG) and the large pseudogap (LPG). The first is…
Nanoconfined water plays an indispensable role in various phenomena in biology, chemistry, and engineering. It exhibits many abnormal properties compared to bulk water, especially under strong confinement. However, the origin of those…
The repulsive Hubbard Hamiltonian is one of the foundational models describing strongly correlated electrons and is believed to capture essential aspects of high temperature superconductivity. Ultracold fermions in optical lattices allow…
Thin dielectric films are known to show distinct colors, responsible for the iridescence of various natural and artificial objects such as insect wings and soap bubbles. In the present article we show that a specialized thin film…
Nuclear Magnetic Resonance (NMR) spectroscopy is a cornerstone technique for determining the structures of small molecules and is especially critical in the discovery of novel natural products and clinical therapeutics. Yet, interpreting…
Chlorine covalently bonded to an open shell metal is present in many materials with desirable or intriguing physical properties. Materials include highly luminescent nontoxic alternatives to lead halide perovskites for optoelectronic…
We have used the SEST 15-metre and Onsala 20-metre telescopes to perform deep (r.m.s. >~ 30 mJy) integrations of various molecular rotational transitions towards damped Lyman-alpha absorption systems (DLAs) known to occult millimetre-loud…
Purely rotational transitions of a molecule, such as HCCCN, embedded in large $^4$He clusters have been detected for the first time. The saturation behavior shows that, in contrast to previous expectations, the microwave line profiles are…
Holographic superconductor model represents various inhomogeneous solutions with homogeneous sources. In this paper, we study inhomogeneous structures in the presence of the homogeneous current and the chemical potential. We find single…