Related papers: Exposing Hidden Alternative Conformations of Small…
We employ {\it{ab-initio}} calculations to investigate the charge density waves in single-layer NbSe$_2$, and we explore how they are affected by transition metal atoms. Our calculations reproduce the observed orthorhombic phase in…
Virtual screening can accelerate drug discovery by identifying promising candidates for experimental evaluation. Machine learning is a powerful method for screening, as it can learn complex structure-property relationships from experimental…
We examine data from the DAMA, CoGeNT, CRESST-II and CDMS/Si direct detection experiments in the context of multi-component hidden sector dark matter. The models considered feature a hidden sector with two or more stable particles charged…
A periodic spatial modulation, as created by a moir\'e pattern, has been extensively studied with the view to engineer and tune the properties of graphene. Graphene encapsulated by hexagonal boron nitride (hBN) when slightly misaligned with…
Point defect quantum bits in semiconductors have the potential to revolutionize sensing at atomic scales. Currently, vacancy related defects, such as the NV center in diamond and the VB$^-$ in hexagonal boron nitride (hBN), are at the…
Molecular dynamics (MD) simulations present a data-mining challenge, given that they can generate a considerable amount of data but often rely on limited or biased human interpretation to examine their information content. By not asking the…
We report the creation and characterization of a molecular-scale negative differential conductance (NDC) device by assembling a triangular trimer of 4,5,9,10-tetrabromo-1,3,6,8-tetraazapyrene (TBTAP) molecules on a superconducting Pb(111)…
Elevated-temperature polyol-based colloidal-chemistry approach allows for the development of size-tunable (50 and 86 nm) assemblies of maghemite iso-oriented nanocrystals, with enhanced magnetization. 1H-Nuclear Magnetic Resonance (NMR)…
Advanced nanopore measurements allow structural probing of molecules with high spatial and temporal resolution. We report high signal-to-noise, 1-10 MHz bandwidth, translocation measurements of the multi-state folding of heme protein…
Ba3Mn2O8 is a hexagonally coordinated Mn5+ S=1 spin dimer system with small uniaxial single-ion anisotropy. 135,137Ba NMR spectroscopy is used to establish the lower critical field Hc1 of distinct field-induced phases for H parallel to c,H…
The molecular structures of the monomeric, pentacoordinated ethylchloroniobium(V) compounds Me3NbCl2 and Me2NbCl3 have been determined by gas electron diffraction (GED)and Density Functional Theory (DFT) calculations, and, for Me3NbCl2, by…
Using gas chromatography, proton nuclear magnetic resonance and qualitative experiments, we demonstrate that a water solution of dissolved dietary supplement, creating negative redox potential, contains invisible hydrogen nano-bubbles,…
Mixed cold-hot dark matter cosmological models (CHDM) with $\Omega_{tot}=1$, approximately flat initial spectrum of adiabatic perturbations and 1, 2 or 3 types of massive neutrinos are compared and tested using recent observational data.…
The radial time-independent Schr\"odinger equation is solved for the diatomic molecules: H2, LiH, HCl, CO, VH, CrH, CuLi, TiC, NiC, and ScN using the recently developed Nikiforov-Uvarov Functional Analysis (NUFA) method. A modified Morse…
Observations of 14 rotational transitions of hydroxylamine (NH2OH) using the NRAO 12 m Telescope on Kitt Peak are reported towards IRC+10216, Orion KL, Orion S, Sgr B2(N), Sgr B2(OH), W3IRS5, and W51M. Although recent models suggest the…
Large-amplitude molecular motions which occur during isomerization can cause significant changes in electronic structure. These variations in electronic properties can be used to identify vibrationally-excited eigenstates which are…
First indications of the warm/hot intergalactic medium, tracing out the large scale structure of the universe, have been obtained in sensitive Chandra and XMM-Newton high resolution absorption line spectroscopy of bright blazars. High…
We extract the dynamics implicit in an algebraic fitted model Hamiltonian for the deuterium chromophore's vibrational motion in the molecule CDBrClF. The original model has 4 degrees of freedom, three positions and one representing…
We have measured the dayside spectrum of HD 189733b between 1.5 and 2.5 microns using the NICMOS instrument on the Hubble Space Telescope. The emergent spectrum contains significant modulation, which we attribute to the presence of…
Conformations of isolated homo- dendrimers of G=1-7 generations with D=1-6 spacers have been studied in the good and poor solvents, as well as across the coil-to-globule transition, by means of a version of the Gaussian self-consistent…