Related papers: Significance of nuclear quantum effects in hydroge…
The possible role of quantum effects in transfer of genetic information is studied. It's argued that the nucleotides selection during DNA replication is performed by means of proton tunneling between nucleotide and DNA-polimerase bound by…
A first-principles coupled electron-nuclear dynamics simulation based on real-time, time-dependent density functional theory and Ehrenfest dynamics quantitatively repro-duces bimodal translational energy loss and angular distributions…
Organic molecular solids can exhibit rich phase diagrams. In addition to structurally unique phases, translational and rotational degrees of freedom can melt at different state points, giving rise to partially disordered solid phases. The…
Water is a key ingredient for life and plays a central role as solvent in many biochemical reactions. However, the intrinsically quantum nature of the hydrogen nucleus, revealing itself in a large variety of physical manifestations,…
Quantum tunneling reactions play a significant role in chemistry when classical pathways are energetically forbidden, be it in gas phase reactions, surface diffusion, or liquid phase chemistry. In general, such tunneling reactions are…
Atomic electrons are sensitive to the properties of the nucleus they are bound to, such as nuclear mass, charge distribution, spin, magnetization distribution, or even excited level scheme. These nuclear parameters are reflected in the…
We study electron transfer between two separated nuclei using local control theory. By conditioning the algorithm in a symmetric system formed by two protons, one can favored slow transfer processes, where tunneling is the main mechanism,…
In this paper, we study a nonlinear two-dimensional two-particle quantum tunnel effect with dissipation in diatomic H-H system. We use an instanton technique based on the path integral approach, and present analytical solutions, in the…
We discuss quantum effects in the diffusion process which is used to describe the shape evolution from the touching configuration of fusing two nuclei to a compound nucleus. Applying the theory with quantum effects to the case where the…
The nuclear tunneling crossover temperature ($T_c$) of hydrogen transfer reactions in supported molecular-switch architectures can lie close to room temperature. This calls for the inclusion of nuclear quantum effects (NQE) in the…
Atomically thin two-dimensional materials such as graphene and hexagonal boron nitride have recently been found to exhibit appreciable permeability to thermal protons, making these materials emerging candidates for separation technologies…
We consider the role of quantum effects in the transfer of hyrogen-like species in enzyme-catalysed reactions. This study is stimulated by claims that the observed magnitude and temperature dependence of kinetic isotope effects imply that…
When confined to small regions quantum systems exhibit electronic and structural properties different from their free space behavior. These properties are of interest, for example, for molecular insertion, hydrogen storage and the…
Hydrogen-bond networks govern molecular structure and function across chemistry, biology and materials science, yet their deterministic control at the atomic scale remains a central challenge (1-9).Here, we directly visualize how an…
Electron transport through disordered quasi one-dimensional quantum systems is studied. Decoherence is taken into account by a spatial distribution of virtual reservoirs, which represent local interactions of the conduction electrons with…
The interaction of hydrogen with many transition metal surfaces is characterized by a coexistence of activated with non-activated paths to adsorption with a broad distribution of barrier heights. By performing six-dimensional quantum…
We show that coherent electron transport through zero-dimensional systems can be used to tailor the shape of the system's transmission function. This quantum-engineering approach can be used to enhance the performance of quantum dots or…
Studying quantum properties in solid-state systems is a significant avenue for research. In this scenario, double quantum dots (DQDs) appear as a versatile platform for technological breakthroughs in quantum computation and nanotechnology.…
It is proposed two models describing transport and absorbtion processes that occur in nanoscale fragments of electrical circuits, pulled adsorbed molecules, atomic or molecular chains connecting electrodes. Discrete chain model of a…
We conducted ab initio molecular dynamics simulations of the delta phase of the hydrous mineral AlOOH at ambient temperature and high pressure. Nuclear quantum effects were included through a Langevin dynamics in a bath of quantum harmonic…