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Molecular motors transduce chemical energy obtained from hydrolizing ATP into mechanical work exerted against an external force. We calculate their efficiency at maximum power output for two simple generic models and show that the…
Free energy calculations are at the heart of physics-based analyses of biochemical processes. They allow us to quantify molecular recognition mechanisms, which determine a wide range of biological phenomena from how cells send and receive…
The well-known issue with the absence of conservation of angular momentum in classical particle systems with periodic boundary conditions is addressed. It is shown that conventional theory based on Noether's theorem fails to explain the…
Quantization of energy balance equations, which describe a separatrix -- like motion is presented. The method is based on an exact canonical transformation of the energy--time pair to the action-angle canonical pair, $ (E,t)\to (I,\theta)…
The central approximation made in classical molecular dynamics simulation of materials is the interatomic potential used to calculate the forces on the atoms. Great effort and ingenuity is required to construct viable functional forms and…
We examine the spatial distribution of electrons generated by a fixed energy point source in uniform, parallel electric and magnetic fields. This problem is simple enough to permit analytic quantum and semiclassical solution, and it harbors…
It is shown that in semi-classical electrodynamics, which describes how electrically charged particles move according to the laws of quantum mechanics under the influence of a prescribed classical electromagnetic field, only a restricted…
At ultralow energies, atoms and molecules undergo collisions and reactions that are best described in terms of quantum mechanical wave functions. In contrast, at higher energies these processes can be understood quasiclassically. Here, we…
Recently, machine learning has emerged as an alternative, powerful approach for predicting quantum-mechanical properties of molecules and solids. Here, using kernel ridge regression and atomic fingerprints representing local environments of…
We present a systematic study of the energy of vanishing flow by considering symmetric colliding nuclei (between $^{12}$C and $^{238}$U) at normalized impact parameters using variety of equations of state (with and without momentum…
Particles traveling in aligned crystals at small angles w.r.t. crystallographic axes or planes are principally steered by the continuous Lindhard potential. This interaction conserves the energy E, the longitudinal momentum p_parallel, the…
We derive the non-retarded energy shift of a neutral atom for two different geometries. For an atom close to a cylindrical wire we find an integral representation for the energy shift, give asymptotic expressions, and interpolate…
The relationship between the exact kinetic energy density in a quantum system in the frame of Density Functional Theory and the semiclassical functional expression for the same quantity is investigated. The analysis is performed with Monte…
We develop an Over Barrier Model for computing charge exchange between ions and one-active-electron atoms at low impact energies. The main feature of the model is the treatment of the barrier crossing process by the electron within a…
The dynamics of electrons in the presence of a positive ion is considered for conditions of weak electron-electron couping but strong electron-ion coupling. The equilibrium electron density and electric field time correlation functions are…
Natural optical activity is the paradigmatic example of an effect originating in the weak spatial inhomogeneity of the electromagnetic field on the atomic scale. In molecules, such effects are well described by the multipole theory of…
Semiclassical methods are essential in analyzing quantum mechanical systems. Although they generally produce approximate results, relatively rare potentials exist for which these methods are exact. Such intriguing potentials serve as…
One-particle energy eigenfunctions are used to obtain quantum averages in many particle systems. These are based on the effective local field due to fixed neighbors in classical phase space, while the averages account for the…
Methods of angular momenta are modified and used to solve some actual problems in quantum mechanics. In particular, we re-derive some known formulas for analytical and numerical calculations of matrix elements of the vector physical…
Energy-based modelling brings engineering insight to the understanding of biomolecular systems. It is shown how well-established control engineering concepts, such as loop-gain, arise from energy feedback loops and are therefore amenable to…