相关论文: A Bell-Evans-Polanyi principle for molecular dynam…
Subdiffusion in a system in which mobile particles $A$ can chemically react with static particles $B$ according to the rule $A+B\rightarrow B$ is considered within a persistent random walk model. This model, which assumes a correlation…
An approach to correlated dynamics of quantum nuclei and electrons both in dynamical interaction with external environments is presented. This stochastic quantum molecular dynamics rests on a theorem that establishes a one-to-one…
A model multilevel molecule described by two sets of rotational internal energy levels of different parity and degenerate ground states, coupled by a constant interaction, is considered, by assuming that the random collisions in a gas of…
The quest for the optimal navigation strategy in a complex environment is at the heart of microswimmer applications like cargo carriage or drug targeting to cancer cells. Here, we formulate a variational Fermat's principle for microswimmers…
The effect of molecular vibrations on electronic transport is investigated with the smallest fullerene C20 bridge, utilizing the Keldysh nonequilibrium Green's function techniques combined with the tight-binding molecular-dynamics method.…
Coherent collective motion is a widely observed phenomenon in active matter systems. Here, we report a flocking transition mechanism in a system of chemically interacting active colloidal particles sustained purely by chemo-repulsive…
A self-consistent method for calculating electron transport through a molecular device is proposed. It is based on density functional theory electronic structure calculations under periodic boundary conditions and implemented in the…
Many biological, chemical, and physical systems are underpinned by stochastic transitions between equilibrium states in a potential energy. Here, we consider such transitions in a minimal model with two possible competing pathways, both…
Optimality principles in nonequilibrium transport networks are linked to a thermodynamic formalism based on generalized transport potentials endowed with Legendre duality and related contact structure. This allows quantifying the distance…
A thermodynamic system of non-interacting quantum particles changes its statistical distribution formulas if there is a universal limitation for the size of energetic quantum leaps (magnitude of quantum leaps smaller than Planck energy). By…
This work presents a systematic methodology for describing the transient dynamics of coarse-grained molecular systems inferred from all-atom simulated data. We suggest Langevin-type dynamics where the coarse-grained interaction potential…
Motor proteins are active enzymatic molecules that drive a variety of biological processes, including transfer of genetic information, cellular transport, cell motility and muscles contraction. It is known that these biological molecular…
Universal behaviour in few-bosons systems close to the unitary limit, where two bosons become unbound, has been intensively investigated in recent years both experimentally and theoretically. In this particular region, called the unitary…
Molecular dynamics simulations are an important tool for describing the evolution of a chemical system with time. However, these simulations are inherently held back either by the prohibitive cost of accurate electronic structure theory…
The least action principle is exploited as a simulation tool to find the optimal dynamic path for spatially extended systems driven by a small noise. Applications are presented for thermally activated switching of a spatially-extended…
Applying the least action principle to the motion of an ideal gas, we find Bernoulli's equation where the local velocity is expressed as the gradient of a velocity potential, while the internal energy depends on the interaction among the…
A geometrical model which captures the main ingredients governing atom-diatom collinear chemical reactions is proposed. This model is neither near-integrable nor hyperbolic, yet it is amenable to analysis using a combination of the recently…
The molecular Schr\"odinger equation is rewritten in terms of non-unitary equations of motion for the nuclei (or electrons) that depend parametrically on the configuration of an ensemble of generally defined electronic (or nuclear)…
Different theoretical and phenomenological aspects of the Minimal and Nonminimal Walking Technicolor theories have recently been studied. The goal here is to make the models ready for collider phenomenology. We do this by constructing the…
Quantum energy transfer in a chain of two-level (spin) units, connected at its ends to two thermal reservoirs, is analyzed in two limits: (i) In the off-resonance regime, when the characteristic subsystem excitation energy gaps are larger…