Related papers: Electrostatic forces from reactive molecular orbit…
A microscopically resolved picture of energy flow in atom-diatom collisions is essential for understanding the non-equilibrium chemistry in rarefied and hypersonic gas flow. Here, a comprehensive ensemble of quasi-classical trajectories on…
We propose a theoretical model of friction under electrochemical conditions focusing on the interaction of a force microscope tip with adsorbed polar molecules of which the orientation depends on the applied electric field. We demonstrate…
The appearance of the time derivative of the acceleration in the equation of motion (EOM) of an electric charge is studied. It is shown that when an electric charge is accelerated, a stress force exists in the curved electric field of the…
The frontier orbital sequence of individual dicyanovinyl-substituted oligothiophene molecules is studied by means of scanning tunneling microscopy. On NaCl/Cu(111) the molecules are neutral and the two lowest unoccupied molecular states are…
The reaction dynamics of axisymmetric deformed $^{24}$Mg + $^{24}$Mg collisions have been investigated systematically by an isospin-dependent quantum molecular dynamics (IDQMD) model. It is found that different deformations and orientations…
High order terms in the electromagnetic multipole development expose a stabilizing mechanism for the atomic orbitals in the presence of the ZPF-background. Boyer and Puthoff set forward the idea that for the Bohr orbits in the hydrogen…
The coupling of surfactant-laden droplet dynamics and electric fields plays an important role in liquid-handling technologies such as digital microfluidics. We develop an energetic variational framework for the coupled dynamics of two-phase…
The interaction between electrons and lattice vibrations determines key physical properties of materials, including their electrical and heat transport, excited electron dynamics, phase transitions, and superconductivity. We present a new…
We present an efficient method for rigorous quantum calculations of cross sections for atom-molecule reactive scattering in the presence of a dc electric field. The wavefunction of the reaction complex is expanded in an overcomplete set of…
Chemical reactions can be understood as transformations of multigraphs (molecules) that preserve vertex labels (atoms) and degrees (sums of bonding and non-bonding electrons), thereby implying the atom-atom map of a reaction. The…
The current work presents a new single-reference method for capturing at the same time the static and dynamic electron correlation. The starting-point is a determinant wavefunction formed with natural orbitals obtained from a new…
We consider a model of strongly correlated $e_g$ electrons interacting by superexchange orbital interactions in the ferromagnetic phase of LaMnO$_3$. It is found that the classical orbital order with alternating occupied $e_g$ orbitals has…
Traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis (OB). For atoms with complicated shell structures, a large OB is needed to saturate all the…
Recent observations of unusual ferroelectricity in thin films of HfO_2 and related materials have attracted broad interest to the materials and led to the emergence of a number of competing models for observed behaviors. Here we develop the…
The hydroperoxyalkyl radicals (.QOOH) are known to play a significant role in combustion and tropospheric processes, yet their direct spectroscopic detection remains challenging. In this study, we investigate molecular stereo-electronic…
We demonstrate how the mixed dynamic form factor (MDFF) can be interpreted as a quadratic form. This makes it possible to use matrix diagonalization methods to reduce the number of terms that need to be taken into account when calculating…
The oriented attachment (OA) of nanoparticles is an important mechanism for the synthesis of the crystals of inorganic functional materials, and the formation of natural minerals. For years it has been generally acknowledged that OA is a…
The oxygen evolution reaction (OER) is considered a key reaction for electrochemical energy conversion but slow kinetics hamper application in electrolyzers, metal-air batteries and other applications that rely on sustainable protons from…
Control of molecular orientation is emerging as crucial for the characterization of the stereodynamics of kinetics processes beyond structural stereochemistry. The special role played in chiral discrimination phenomena has been particularly…
The Global Natural Orbital Functional (GNOF) provides a straightforward approach to capture most electron correlation effects without needing perturbative corrections or limited active spaces selection. In this work, we evaluate both the…