Related papers: Significance of nuclear quantum effects in hydroge…
Hydrogen bonding interactions between biological chromophores and their surrounding protein and solvent environment significantly affect the photochemical pathways of the chromophore and its biological function. A common first step in the…
The nuclear quantum effects of hydrogen play a significant role in determining the phase stability of water ice. Hydrogen-bond symmetrization occurs as hydrogen atoms tunnel in a double-well potential, ultimately occupying the midpoint…
Nuclear quantum effects play critical roles in a variety of molecular processes, especially in systems that contain hydrogen and other light nuclei, such as water. For water at ambient conditions, nuclear quantum effects are often…
Nuclear quantum effects (NQEs) arising from the light mass of hydrogen can influence the structure and stability of hydrogen-bonded biomolecules, yet their role in determining peptide and protein folding remains unclear. Experiments show…
Hydrogen bond symmetrisations in H-bonded systems triggered by pressure induced nuclear quantum effects (NQEs) is a long-known concept1 but experimental evidences in high-pressure ices have remained elusive with conventional methods2,3.…
The quantum-mechanical mechanisms by which the enzymes catalyze the hydrogen transfer in biochemical reactions are considered. Up to date it was established both experimentally and theoretically that in many cases the proton tunnelling…
Quantum nuclear effects (QNEs) can significantly alter a material's crystal structure and phonon spectra, impacting properties such as thermal conductivity and superconductivity. However, predicting a priori whether these effects will…
In this work, the quantum confinement effect is proposed as the cause of the displacement of the vibrational spectrum of molecular groups that involve hydrogen bonds. In this approach the hydrogen bond imposes a space barrier to hydrogen…
We calculate non-perturbatively the inelastic effects on the conductance through a conjugated molecular wire-metal heterojunction, including realistic electron-phonon coupling. We show that at sub-band-gap energies the current is dominated…
Supercooled water is expected to exhibit a liquid--liquid phase transition between low- and high-density liquid states, possibly terminating in a liquid--liquid critical point in the experimentally difficult no man's land. Because the…
In the first part, we investigate the effect of long range particle exchange in ideal bosonic chains. We establish that by using the Heisenberg formalism along with matrix product state representation we can study the evolution as well as…
The proton structure effects, including finite size, polarizability and self-energy is considered and their influence on energy levels of muonic hydrogen is recalculated. A new theoretical prediction for the Lamb shift is presented together…
The coupled quantum dynamics of electrons and protons is ubiquitous in many dynamical processes involving light-matter interaction, such as solar energy conversion in chemical systems and photosynthesis. A first-principles description of…
Coherent electronic transport through individual molecules is crucially sensitive to quantum interference. Using exact diagonalization techniques, we investigate the zero-bias and zero-temperature conductance through $\pi$-conjugated…
Proton transport (PT) in bulk liquid water and within a thin water-filled carbon nanotube has been examined with ab initio pathintegral molecular dynamics (PIMD). Barrierless proton transfer is observed in each case when quantum nuclear…
Electronic coherences are key to understanding and controlling photo-induced molecular transformations. We identify a crucial quantum-mechanical feature of electron-nuclear correlation, the projected nuclear quantum momenta, essential to…
This paper presents the inversion symmetry breaking observed in ion-pair formation from molecular hydrogen on electron impact. We explain these observations using quantum interference of two dissociation paths coherently accessed by…
Feynman path-integral deep potential molecular dynamics (PI-DPMD) calculations have been employed to study both light (H$_2$O) and heavy water (D$_2$O) within the isothermal-isobaric ensemble. In particular, the deep neural network is…
Quantum effects in condensed matter normally only occur at low temperatures. Here we show a large quantum effect in high-pressure liquid hydrogen at thousands of Kelvins. We show that the metallization transition in hydrogen is subject to a…
An approach to electron correlation effects in atoms that uses quantum trajectories is presented. A comparison with the exact quantum mechanical results for 1D Helium atom shows that the major features of the correlated ground state…