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X-ray photoemission spectroscopy (XPS) provides direct information on the atomic composition and stoichiometry by measuring core electron binding energies. Moreover, according to the shift of the binding energy, so-called chemical shift,…
Differentiating structural evolution from structural development or formation opens many avenues of research. The study particularly advances the chemical and physical sciences, material science, energy science, and chemical engineering. By…
Let ${\cal M}$ be a map with the underlying graph $\Gamma$. The automorphism group $Aut({\cal M})$ induces a natural action on the set of all vertex-edge-face incident triples, called {\em flags} of ${\cal M}$. The map ${\cal M}$ is said to…
The article presents results of discrete thermodynamics (DTD) basic application to electrochemical systems. Consistent treatment of the electrochemical system as comprising two interacting subsystems - the chemical and the electrical…
The monography examines the problem of constructing a group of automorphisms of a graph. A graph automorphism is a mapping of a set of vertices onto itself that preserves adjacency. The set of such automorphisms forms a vertex group of a…
The lowest-lying states of LiH have been widely used to develop and calibrate many different methods in quantum mechanics. In this paper we show that the electron-transfer processes occurring in these two states are a difficult test for…
We find that ion creation/destruction dominates the behavior of electrochemical reaction barriers, through grand-canonical electronic structure calculations of proton-deposition on transition metal surfaces. We show that barriers respond to…
Formulas to describe the photoabsorption and the photon scattering by a plasma or a liquid metal are derived in a unified manner with each other. It is shown how the nuclear motion, the free-electron motion and the core-electron behaviour…
Structural changes induced by chemical reactions critically determine the catalytic performance and mechanism. However, precise tracking of the three-dimensional (3D) atomic structural evolution of individual bimetallic nanocatalysts…
General formulas describing the multiple scattering of electron by polyatomic molecules have been derived within the framework of the model of non-overlapping atomic potentials. These formulas are applied to different carbon molecules, both…
Physical kinetic roughening processes are well known to exhibit universal scaling of observables that fluctuate in space and time. Are there analogous dynamic scaling laws that are unique to the chemical reaction mechanisms available…
The chemical dynamics scene is the most important application of computer simulation. We show that electrons jump between potential holes of different depths (new molecular orbits, hybrid atomic orbits with different energies) under the…
Chemical reaction systems are dynamical systems that arise in chemical engineering and systems biology. In this work, we consider the question of whether the minimal (in a precise sense) multistationary chemical reaction networks, which we…
Theoretical foundations of electron transport in mesoscopic systems, based on Landauer theory, Master equations or Onsager linear thermodynamics, are revisited to show that the noniteracting electrons model is insufficient to describe…
The reaction-coordinate mapping is a useful technique to study complex quantum dissipative dynamics into structured environments. In essence, it aims to mimic the original problem by means of an 'augmented system', which includes a suitably…
We consider the dynamics of a droplet on a vibrating fluid bath. This hydrodynamic quantum analog system is shown to elicit the canonical behavior of damped-driven systems, including a period doubling route to chaos. By approximating the…
We give a recursion formula to generate all equivalence classes of biconnected graphs with coefficients given by the inverses of the orders of their groups of automorphisms. We give a linear map to produce a connected graph with say, u,…
The predictive capability of a plasma discharge model depends on accurate representations of electron-impact collision cross sections, which determine the key reaction rates and transport properties of the plasma. Although many cross…
Charged excitations are electronic transitions that involve a change in the total charge of a molecule or material. Understanding the properties and reactivity of charged species requires insights from theoretical calculations that can…
Quantum chemical studies of reactivity involve calculations on a large number of molecular structures and comparison of their energies. Already the set-up of these calculations limits the scope of the results that one will obtain, because…