Related papers: Quantum-to-Classical Transition of Proton-Transfer…
Quantum proton tunneling (QPT) in the two representative multi-electron/-proton transfer electrode processes, i.e. hydrogen evolution reaction (HER) and oxygen reduction reaction (ORR), was investigated by using polycrystalline platinum…
Atom tunneling in the hydrogen atom transfer reaction of the 2,4,6-tri-tert-butylphenyl radical to 3,5-di-tert-butylneophyl, which has a short but strongly curved reaction path, was investigated using instanton theory. We found the…
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…
TauD dioxygenase is one of the most studied $\alpha$-ketoglutarate dependent dioxygenases ($\alpha$KGDs), involved in several biotechnological applications. We investigated the key step in the catalytic cycle of the $\alpha$KGDs, the…
We calculated reaction rate constants including atom tunneling of the reaction of dihydrogen with the hydroxy radical down to a temperature of 50 K. Instanton theory and canonical variational theory with microcanonical optimized…
We apply quantum rate theory to calculate the transition rates as hydrogen or deuterium atoms escape from a vacancy trap in iron into a neighbouring metastable site. We determine transition rates and corresponding activation energies over a…
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…
Hydrogen has emerged as a promising energy source, holding the key to achieve low-carbon and sustainable mobility. However, its applications are still limited by modest conversion efficiency in the electrocatalytic oxygen reduction reaction…
Density-functional theory calculations are performed to investigate hydrogen transport in the proton conductor BaSnO$_3$. Structural optimizations in the stable and saddle point configurations for transfer and reorientation allow…
Pd in U(Pt_{1-x}Pd_x)_3 suppresses the superconducting T_c to 0 K at critical concentration x_c of 0.007 and induces a conventional AFM state for x > x_c. The resistivity below 1 K shows a deviation from Fermi liquid behavior described by a…
The role of proton tunneling in biological catalysis is investigated here within the frameworks of quantum information theory and thermodynamics. We consider the quantum correlations generated through two hydrogen bonds between a substrate…
The proton-coupled electron transfer (PCET) mechanism of the oxygen reduction reaction (ORR) is a long-standing enigma in electrocatalysis.
Quantum Phase Transition (QPT) is a phase transition between different quantum states by adjusting some control parameters. Based on the Principle of Hamilton Dynamics (PHD) and the Principle of Lagrangian Dynamics (PLD), a general QPT…
The quantum motions of hydrogen (H) atoms play an important role in the dynamical properties and functionalities of condensed phase materials as well as biological systems. In this work, based on the transfer matrix method and…
The tunneling reaction H$_2$ + D$^-$ $\rightarrow$ HD + H$^-$ was studied in a recent experimental work at low temperatures (10, 19, and 23~K) by Endres {\it et al.}, Phys. Rev. A {\bf 95}, 022706 (2017). An upper limit of the rate…
Cobalt-porphyrin catalyzed reductive decomposition of CO2 to CO is investigated based on Koper's water facilitated CO2 reduction mechanism using a simple but accurate protocol based on thermodynamics. In our protocol, accurate predictions…
Hydrogen bonds play a pivotal role in chemistry, biology, and condensed-matter physics, where quantum tunnelling can strongly influence structure and dynamics. Isotope substitution (H $\rightarrow$ D) provides a sensitive probe of such…
A novel mechanism for switching a molecular junction based on a proton transfer reaction triggered by an external electrostatic field is proposed. As a specific example to demonstrate the feasibility of the mechanism, the tautomers…
The quantum normal form approach to quantum transition state theory is used to compute the cumulative reaction probability for collinear exchange reactions. It is shown that for heavy atom systems like the nitrogen exchange reaction the…
The semiclassical Kepler-Coulomb problem and the quantum-mechanical Schr\"odinger-Coulomb problem are compared for their predictions of quadrupole E2 transitions. The semiclassical treatment involves an extension of previous work for the…