Related papers: Angular Forces Around Transition Metals in Biomole…
We analyze the problem of one dimensional quantum particle falling in a constant gravitational field, also known as the {\it bouncing ball}, employing a semiclassical approach known as momentous effective quantum mechanics. In this…
The standard description of material media in electromagnetism is based on multipoles. It is well known that these moments depend on the point of reference chosen, except for the lowest order. It is shown that this "origin dependence" is…
We propose a new approach to the transfer operator based analysis of the conformation dynamics of molecules. It is based on a statistical independence ansatz for the eigenfunctions of the operator related to a partitioning into subsystems.…
In this paper, Bohmian mechanics is introduced to the intense laser-atom physics. The motion of atomic electron in intense laser field is obtained from the Bohm-Newton equation. We find the quantum potential that dominates the quantum…
Molecular science is governed by the dynamics of electrons, atomic nuclei, and their interaction with electromagnetic fields. A reliable physicochemical understanding of these processes is crucial for the design and synthesis of chemicals…
The cyclic motion of particles in a periodic potential under the influence of a constant external force is analyzed in an atom optical approach based on Landau-Zener transitions between two resonant states. The resulting complex picture of…
Accurate and efficient prediction of electronic wavefunctions is central to ab initio molecular dynamics (AIMD) and electronic structure theory. However, conventional ab initio methods require self-consistent optimization of electronic…
The behaviour of molecules in space is to a large extent governed by where they freeze out or sublimate. The molecular binding energy is thus an important parameter for many astrochemical studies. This parameter is usually determined with…
Some quantal systems require only a small part of the full quantum theory for their analysis in classical terms. In such understanding we review some recent literature on semiclassical treatments. An analysis of it allows one to see that…
Stationary solution of one-dimensional Sine-Gordon system is embedded in a multidimensional theory with explicitly finite domain in the added spatial dimensions. Semiclassical corrections to energy are calculated for static kink solution…
A C*-algebra formulation of Quantum Mechanics is derived from purely operational axioms in which the primary role is played by the "transformations" that the system undergoes in the course of an "experiment". The notion of the {\em adjoint}…
Biomolecular machines transduce between different forms of energy. These machines make directed progress and increase their speed by consuming free energy, typically in the form of nonequilibrium chemical concentrations. Machine dynamics…
Electromagnetic and weak transitions tell us a great deal about the structure of atomic nuclei. Yet modeling transitions can be difficult: it is often easier to compute the ground state, if only as an approximation, than excited states. One…
Angular momentum and torque are important principles for basic and applied physics on any spatial scales, for example, in elementary particles, cold gases, optical tweezers, quantum information technology, metamaterials, gyroscopes or…
In the present article explicit expressions for the decay rate and energy level shifts of an atom in the presence of an ideal conducting wedge, two parallel plates and a half-sheet are obtained in the frame work of the canonical…
Using a new analytic quantum mechanical method based on Slater's Xalpha method, we show that a fairly accurate estimate of the total energy of a molecule can be obtained from the exact energies of its constituent atoms. The mean absolute…
Electrochemical interfaces are of fundamental importance in electrocatalysis, batteries, and metal corrosion. Finite-field methods are one of most reliable approaches for modeling electrochemical interfaces in complete cells under realistic…
Molecular mechanics (MM) potentials have long been a workhorse of computational chemistry. Leveraging accuracy and speed, these functional forms find use in a wide variety of applications in biomolecular modeling and drug discovery, from…
Machine-learning potentials (MLPs) for atomistic simulations are a promising alternative to conventional classical potentials. Current approaches rely on descriptors of the local atomic environment with dimensions that increase…
We study angular momentum of the electron stored in its electric and magnetic fields. We use for this purpose quantum electrodynamics in the covariant gauge. We show that a finite one-loop result for such angular momentum can be obtained…