Related papers: Quantum coherent contributions in biological elect…
Proton-coupled electron transfers (PCET) are elementary steps in electrocatalysis. However, accurate calculations of PCET rates remain challenging, especially considering nuclear quantum effects (NQEs) under a constant potential condition.…
Periodically driven quantum systems can host non-equilibrium phenomena without static analogs, including in their entanglement dynamics. Here, we discover $temporal$ $entanglement$ $transitions$ (TET) in a Floquet spin chain, which…
The theory of heavy ion single charge exchange reactions is reformulated. In momentum space the reaction amplitude factorizes into a product of projectile and target transition form factors, folded with the nucleon-nucleon isovector…
We carry out a comprehensive theoretical and experimental study of charge injection in Poly(3-hexylthiophene) (P3HT) to determine the most likely scenario for metal-insulator transition in this system. We calculate the optical absorption…
The effective use of swift ion beams in cancer treatment (known as hadrontherapy) as well as an appropriate protection in manned space missions rely on the accurate understanding of energy delivery to cells damaging their genetic…
We review the role of strong electronic correlations in quasi--two-dimensional organic charge transfer salts such as (BEDT-TTF)$_2X$, (BETS)$_2Y$ and $\beta'$-[Pd(dmit)$_2$]$_2Z$. We begin by defining minimal models for these materials. It…
Protein electrostatics tune excitation energies in the Photosystem II reaction center (PSII-RC), yet a fully quantum-mechanical many-body description of how the surrounding protein environment renormalizes excitons has remained…
Nuclear quantum effects (NQEs) on the structures and transport properties of dense liquid hydrogen at densities of 10-100 g/cm3 and temperatures of 0.1-1 eV are fully assessed using \textit{ab initio} path-integral molecular dynamics…
Non-equilibrium Green's functions (NEGF) formalism combined with extended Huckel (EHT) and charging model are used to study electrical conduction through single-molecule junctions. Analyzed molecular complex is composed of asymmetric…
The use of ultra-short laser pulses to pump and probe materials activates a wealth of processes which involve the coherent and non coherent dynamics of interacting electrons out of equilibrium. Non equilibrium (NEQ) many body perturbation…
Outer sphere electron transfer rates can be calculated from simulation data by sampling the equilibrium statistics of the canonical reaction coordinate -- the vertical energy gap. For these calculations, electron transfer is typically…
Interfacial electron-transfer (ET) reactions underpin the interconversion of electrical and chemical energy. Pioneering experiments showed that the ET rate depends on the Fermi Dirac distribution of the electronic density of states (DOS) of…
In extending the conventional dynamic models, we consider a simple model to account for the environment fluctuations of particle atoms in a protein system and derive the elastic incoherent structure factor (EISF) and the incoherent…
$ $An experiment has been carried out for studying the cluster structure of $^9$Be induced by the $^3$He ions at the energy of 30 MeV. As results of the nuclear reaction $^3$He + $^9$Be the differential cross sections for the exit channels…
Electron transfer (ET) processes are of broad interest in modern chemistry. With the advancements of experimental techniques, one may modulate the ET via such as the light-matter interactions. In this work, we study the ET under a Floquet…
Recently the quantum nature in the energy transport in solar cell and light-harvesting complexes have attracted much attention, as being triggered by the experimental observations. We model the light-harvesting complex (i.e., PEB50 dimer)…
Kohn-Sham density functional theory and plane wave basis set based ab initio molecular dynamics (AIMD) simulation is a powerful tool for studying complex reactions in solutions, such as electron transfer (ET) reactions involving…
Inelastic QED processes, the cross sections of which do not drop with increasing energy, play an important role at high-energy colliders. Such reactions have the form of two-jet processes with the exchange of a virtual photon in the…
We give a new explanation for why some biological systems can stay quantum coherent for long times at room temperatures, one of the fundamental puzzles of quantum biology. We show that systems with the right level of complexity between…
With the increasing energy crisis and the prevalent concept of green sustainability, quantum dot materials have become a hot spot in the academic and industrial fields of chemistry. Due to unique, tailor-made photovoltaic properties based…