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Coulomb repulsion between the unevenly-bounded bonding "-" and nonbonding ":" electron pairs in the "O2- : H+/p-O2-" hydrogen-bond is found to originate the anomalies of low-compressibility, phonon relaxation dynamics, proton symmetrization…
The superconducting properties of high-\tc\ materials are functions of carriers concentration, which is controlled by the concentration of defects including heterovalent cations, interstitial oxygen ions, and oxygen vacancies. Here we…
We have studied hydrogen/lithium complexes in crystalline silicon using density-functional-theory methods and the ab initio random structure searching (AIRSS) method for predicting structures. A method based on the Maxwell construction and…
There are views prevalent in the noncovalent chemistry literature that i) the O atom in molecules cannot form a chalcogen bond, and ii) if formed, this bond is very weak. We have shown in this study that these views are not necessarily true…
Using a combination of first-principles total energies, a cluster expansion technique, and Monte Carlo simulations, we have studied the Li/Co ordering in LiCoO_2 and Li-vacancy/Co ordering in CoO_2. We find: (i) A ground state search of the…
Cubic hafnia (HfO$_2$) is of great interest for a number of applications in electronics because of its high dielectric constant. However, common defects in such applications degrade the properties of hafina. We have investigated the…
The behavior of the subsystem of hydrogen atoms of the KIO_3*HIO_3 crystal, whose IR absorption spectra exhibit equidistant submaximums in the vicinity of the maximums in the frequency range of stretching and bending vibrations of OH bonds,…
Liquid water is reluctant to lose hydrogen-bond coordination. Here we reveal that it also demands contraction and reorientation of the second molecular shell to compensate for coordination defects. Such molecular principle will be shown to…
Hydrogen incorporation in native surface oxides of metal alloys often controls the onset of metal hydriding, with implications for materials corrosion and hydrogen storage. A key representative example is titania, which forms as a…
Complex organic molecules (COMs) have been observed not only in the hot cores surrounding low- and high- mass protostars, but also in cold dark clouds. Therefore, it is interesting to understand how such species can be formed without the…
HCl, a 'textbook' example of a polar covalent molecule, is a well-known compound of hydrogen and chlorine. Inspired by the discovery of unexpected stable stoichiometries of sodium chlorides, we performed systematic searches for all stable…
Hydrogen is widely regarded as a cornerstone of future low-carbon energy technologies, yet the lack of safe, efficient, and reversible solid-state storage materials remains a major barrier to its large-scale deployment. Although porous…
Using UV spectra obtained with FUSE, HST, and/or IUE, we determine interstellar column densities of 12CO, 13CO, and/or C_2 for ten Galactic sight lines with 0.37<E(B-V)<0.72. The N(CO)/N(H_2) ratio varies over a factor of 100 in this…
Formaldehyde (H2CO) is one of the most abundant molecules observed in the icy mantle covering interstellar grains. Studying its evolution can contribute to our understanding of the formation of complex organic molecules in various…
The reactions of carbon atoms with dihydrogen have been investigated in liquid helium droplets at $T$ = 0.37 K. A calorimetric technique was applied to monitor the energy released in the reaction. The barrierless reaction between a single…
We have studied the microscopic dynamics of hydrogen adsorbed to bundles of single walled carbon nanotubes using inelastic neutron scattering. Evidence is obtained for much higher storage capacities in chemically treated compared to as…
We obtained a high-resolution VLT-UVES spectrum of the quasar Q2348-011 over a wavelength range that covers most of the prominent metal and molecular absorption lines from the log N(HI)=20.50+-0.10 damped Lyman-alpha system at zabs=2.43.…
We report first-principles calculations that reveal the atomic forms, stability, and energy levels of carbon-related defects in SiC (0001)/SiO$_{\rm 2}$ systems. We clarify the stable position (SiC side, SiO$_{\rm 2}$ side, or just at the…
Our goals are to assist a non-practitioner understand likely resolution of the controversy about the boson that couples Cooper pairs in Cu oxides and to consider if high temperature superconductivity (HTS) in solid oxides might be related…
The overall large ionic character of MgH2 is reduced by inserting light elements from the first period, B and C, using a trirutile host superstructure. Both elements are found destabilizing to the structure with largely positive cohesive…