Related papers: Chemical bonding in three-membered ring systems
Oxidation and tarnishing are the two most common initial steps in the corrosive process of metals at ambient conditions. These are always initiated with O and S binding to a metallic surface, so that one can use the binding energy as a…
Colloidal particles self assemble into a wide range of structures under external AC electric fields due to induced dipolar interactions [Yethiraj and Van Blaaderen Nature 421 513 (2003)]. As a result of these dipolar interactions, at low…
The Borromean nucleus $^{17}$Ne ($^{15}$O$ + p + p$) is investigated by using the hyperspheric adiabatic expansion for a a three-body system. The measured size of $^{15}$O and the low-lying resonances of $^{16}$F ($^{15}$O$ + p$) are first…
Since its proposal by Anderson, resonating valence bonds (RVB) formed by a superposition of fluctuating singlet pairs have been a paradigmatic concept in understanding quantum spin liquids (QSL). Here, we show that excitations related to…
Using the molecular dynamics method, dynamics of hydrogen bond (HB) networks emerging on the surface of a graphene sheet during its functionalization with hydroxyl groups OH are simulated. It is demonstrated that two OH groups form an…
Resonating Valence Bond states are quantum spin liquids, having low energy spin-half (spinon) or spin-1 excitations. Although spins are `disordered', they posses subtle topological orders and some times chiral orders. RVB states are easily…
We demonstrate that variations in molecular chemisorption energy on different metals, different surface terminations, and different strain conditions can be accounted for by orbital-specific changes in the substrate electronic structure.…
In our research, we have studied 6 close binary stellar systems which are eclipsing variables of $\beta$ Lyrae and W Ursae Majoris types of variability. We have studied their O-C curves. To build them, we used moments of minima, listed in…
A new approach has been used to explain the experimental data for the $^{12}$C+$^{12}$C system over a wide energy range in the laboratory system from 32.0 MeV to 126.7 MeV. This new coupled-channels based approach involves replacing the…
State-of-the-art quantum chemical methods are applied to the study of the multiorbital correlated electronic structure of a Fe-As compound, the recently discovered LiFeAs. Our calculations predict a high-spin, S=2, ground-state…
This research examines the nonadiabatic dynamics of cyclobutanone after excitation into the n-3s Rydberg S2 state. It stems from our contribution to the Special Topic of the Journal of Chemical Physics to test the predictive capability of…
We theoretically investigate silicon doped bilayer graphene, Si-BLG, with different stoichiometry of Si-BLG structures. The dangling bonds of C-Si atoms are found at low concentration ratio of Si atoms inducing sp$^3$-hybridization of…
The Red cell-Hb-CSF functions as a sensor adapting response to Hb heterotropic equilibriums. At the lungs O2 and Mg2+, each one increasing affinity for the other stabilize the relax (R) form [(O2)4Hb(Mg)2].(H2O)R. At tissue level, the…
Formation of the complex structure with 16 atoms in the orthorhombic cell, space group Cmca (Pearson symbol oC16) was experimentally found under high pressure in the alkali elements (K, Rb, Cs) and polyvalent elements of groups IV (Si, Ge)…
Mixing of the low-1/2^{-}$ and $3/2^{-}$ is investigated, employing an instanton-induced quark-antiquark pair creation model, which precludes transitions between $s^{3}$ and $s^{4}\bar{s}$ configurations. Models with hyperfine interactions…
The cross section and rate constants for the title reaction are calculated for all the spin-orbit states of N$^+$($^3P_{J_A}$) using two statistical approaches, one purely adiabatic and the other one mixing quantum capture for the entrance…
Binary formation in clusters through triple encounters between three unbound stars, 'three-body' binary formation, is one of the main dynamical formation processes of binary systems in dense environments. In this paper, we use an analytical…
The structure around oxygen atoms of four silicate liquids (silica, rhyolite, a model basalt and enstatite) is evaluated by ab initio molecular dynamics simulation. Thanks to the use of maximally localized Wannier orbitals to represent the…
A first-principles coupled electron-nuclear dynamics simulation based on real-time, time-dependent density functional theory and Ehrenfest dynamics quantitatively repro-duces bimodal translational energy loss and angular distributions…
Detailed quantum chemistry calculations within the multireference configuration interaction approximation with the Davidson correction (MRCI+Q) are presented using an aug-cc-pV6Z basis set, for the potential energy curves and transition…