Related papers: Chemical Bonding in Many Electron Molecules
We have used density functional theory to study the structural stability of surface alloys. Our systems consist of a single pseudomorphic layer of $M_xN_{1-x}$ on the Ru(0001) surface, where $M$ = Fe or Co, and $N$ = Pt, Au, Ag, Cd, or Pb.…
The phase stability of the various crystalline structures of the super-heavy element Copernicium was determined based on the first-principles calculations with different levels of the relativistic effects. We utilized the Darwin term,…
We develope a theory of a fundamental effect of the interaction-induced decoherence of the electron wave function in a disordered metal. With the aid of the Keldysh technique and the path integral formalism we derive a formally exact…
Optical binding is a form of light-mediated forces between elements of matter which emerge in response to the collective scattering of light. Such phenomenon has been studied mainly in the context of equilibrium stability of dielectric…
Modern quantum chemistry can make quantitative predictions on an immense array of chemical systems. However, the interpretation of those predictions is often complicated by the complex wave function expansions used. Here we show that an…
The question of classicality is addressed in relation with the shape of the nuclear skeleton of molecular systems. As the most natural environment, the electrons of the molecule are considered as continuously monitoring agents for the…
Biomolecular binding kinetics including the association (kon) and dissociation (koff) rates are critical parameters for therapeutic design of small-molecule drugs, peptides and antibodies. Notably, drug molecule residence time or…
We study the dynamics of a quantum particle coupled to dissipative (ohmic) environments, such as an electron liquid. For some choices of couplings, the properties of the particle can be described in terms of an effective mass. A particular…
We study the localization of bosonic atoms in an optical lattice, which interact in a spatially confined region. The classical theory predicts that there is no localization below a threshold value for the strength of interaction that is…
We show that several important concepts of descriptive chemistry, such as atomic shells, bonding electron pairs and lone electron pairs, may be described in terms of {\it quantum stress focusing}, i.e. the spontaneous formation of…
'Oriented external electric fields (OEEFs)' have been shown to have great potential in being able to provide unprecedented control of chemical reactions, catalysis and selectivity with applications ranging from H2 storage to molecular…
Quantum indistinguishability plays a crucial role in many low-energy physical phenomena, from quantum fluids to molecular spectroscopy. It is, however, typically ignored in most high temperature processes, particularly for ionic…
The quantum coherence of electrons can be probed by studying weak localization corrections to the conductivity. Interaction effects lead to dephasing, with electron-electron interactions being the important intrinsic mechanism. A…
We present an intuitive and general analytical approximation estimating the energy of covalent single and double bonds between participating atoms in terms of their respective nuclear charges with just three parameters, $[{E_\text{AB}…
We point out that although a litany of studies have been published on atoms in hard-wall confinement, they have not been systematic or have not used robust numerical methods. We report a methodical study of atoms in hard-wall confinement…
We analyze two-particle binding factors of H2, LiH, and HeH+ molecules/ions with the help of our original exact diagonalization ab intio (EDABI) approach. The interelectronic correlations are taken into account rigorously within the second…
We investigate the attosecond response of the electronic cloud of a molecular system to an outer-valence ionization. The time needed for the remaining electrons to respond to a sudden perturbation in the electronic structure of the molecule…
Exposing a molecule to intense light pulses may bring this molecule to a nonstationary quantum state, thus launching correlated dynamics of electronic and nuclear subsystems. Although much had been achieved in the understanding of…
Starting from the shell structure in atoms and the significant correlation within electron pairs, we distinguish the exchange-correlation effects between two electrons of opposite spins occupying the same orbital from the average…
Solvation effect might have a tremendous influence on chemical reactions. However, precise quantum chemistry calculations are most often done either in vacuum neglecting the role of the solvent or using continuum solvent model ignoring its…