相关论文: Angular Forces Around Transition Metals in Biomole…

The approximate representation of a quantum solid as an equivalent composite semi-classical solid is considered for insulating materials. The composite is comprised of point ions moving on a potential energy surface. In the classical bulk…

We contrast two sets of conditions that govern the transition in which classical dynamics emerges from the evolution of a quantum system. The first was derived by considering the trajectories seen by an observer (dubbed the ``strong''…

Utilising dynamic electromagnetic field control over charged particles serves as the basis for a quantum machine learning platform that operates on observables rather than directly on states. Such a platform can be physically realised in…

The contribution of different modes of the Coulomb field to decoherence and to the dynamical breakdown of the time reversal invariance is calculated in the one-loop approximation for non-relativistic electron gas. The dominant contribution…

By adding generalizations involving translations, the machinery of the quantum theory of free fields leads to the semiclassical equations of motion for a charged massive particle in electromagnetic and gravitational fields. With the…

We use a semiclassical approximation to derive the partition function for an arbitrary potential in one-dimensional Quantum Statistical Mechanics, which we view as an example of finite temperature scalar Field Theory at a point. We rely on…

We have designed a new method to fit the energy and atomic forces using a single artificial neural network (SANN) for any number of chemical species present in a molecular system. The traditional approach for fitting the potential energy…

We investigate two key representative semiclassical approaches for propagating resonant energy transfer between a pair of electronic two-level systems (donor and acceptor) with coupled Maxwell-Liouville equations. On the one hand, when the…

Microscopic biological systems operate far from equilibrium, are subject to strong fluctuations, and are composed of many coupled components with interactions varying in nature and strength. Researchers are actively investigating the…

A review of the mechanisms of speciation is performed. The mechanisms of the evolution of species, taking into account the feedback of the state of the environment and mechanisms of the emergence of complexity, are considered. It is shown…

Biomolecular machines are protein complexes that convert between different forms of free energy. They are utilized in nature to accomplish many cellular tasks. As isothermal nonequilibrium stochastic objects at low Reynolds number, they…

Quantum mechanical tunneling of atoms is increasingly found to play an important role in many chemical transformations. Experimentally, atom-tunneling can be indirectly detected by temperature-independent rate constants at low temperature…

Ions in water are important in biology, from molecules to organs. Classically, ions in water are treated as ideal noninteracting particles in a perfect gas. Excess free energy of ion was zero. Mathematics was not available to deal…

The ring configurations for classical two-dimensional atoms are calculated within the Thomson model and compared with the results from `exact' numerical simulations. The influence of the functional form of the confinement potential and the…

The energy of a quantum particle cannot be determined exactly unless there is an infinite amount of time in which to perform the measurement. This paper considers the possibility that $\Delta E$, the uncertainty in the energy, may be…

Accurate simulations of atomistic systems from first principles are limited by computational cost. In high-throughput settings, machine learning can reduce these costs significantly by accurately interpolating between reference…

We present measurements of the rates for an electron to tunnel on and off a quantum dot, obtained using a quantum point contact charge sensor. The tunnel rates show exponential dependence on drain-source bias and plunger gate voltages. The…

We propose a new quantum transition-state theory for calculating Fermi's golden-rule rates in complex multidimensional systems. This method is able to account for the nuclear quantum effects of delocalization, zero-point energy and…

Machine learning force fields have emerged as promising tools for molecular dynamics (MD) simulations, potentially offering quantum-mechanical accuracy with the efficiency of classical MD. Inspired by foundational large language models,…

For a given many-electron molecule, it is possible to define a corresponding one-electron Schr\"odinger equation, using potentials derived from simple atomic densities, whose solution predicts fairly accurate molecular orbitals for single-…