相关论文: Attochemistry Regulation of Charge Migration

The charge transfer integral, site energy and the stacking angle fluctuations are used to study the hole and electron transport in recently synthesized dialkyl substituted thienothiophene caped benzobisthiazole (BDHTT-BBT) and…

The ultrafast dynamics of charge carriers in solids plays a pivotal role in emerging optoelectronics, photonics, energy harvesting, and quantum technology applications. However, the investigation and direct visualization of such…

We study the dynamics of quantum excitations inside macromolecules which can undergo conformational transitions. In the first part of the paper, we use the path integral formalism to rigorously derive a set of coupled equations of motion…

The charge state of a molecule governs its physicochemical properties, such as conformation, reactivity and aromaticity, with implications for on-surface synthesis, catalysis, photo conversion and applications in molecular electronics. On…

Correlation-driven charge migration initiated by inner-valence ionization leading to the population of the correlation bands of alkyne chains containing between 4 and 12 carbon atoms is explored through ab initio simulations. Scaling laws…

The formation of bound electron-hole pairs, also called charge-transfer (CT) states, in organic-based photovoltaic devices is one of the dominant loss mechanisms hindering performance. While CT state dynamics following electron transfer…

We present a model of charge transport in organic molecular semiconductors based on the effects of lattice fluctuations on the quantum coherence of the electronic state of the charge carrier. Thermal intermolecular phonons and librations…

Photo-ionization induced ultrafast electron dynamics is considered as a precursor to the slower nuclear dynamics associated with molecular dissociation. Here, using ab initio multielectron wave-packet propagation method, we study the…

We suggest universal expressions for the rates of charge transition between molecules in organic disordered semiconductors, which differ between electrons and holes. The donor and acceptor molecules (monomers) are represented in terms of…

How quantum electron and nuclei motions affect biomolecular chemical reactions remains a central challengeable question at the interface of quantum chemistry and biology. Ultrafast charge migration in deoxyribonucleic acid (DNA) has long…

This contribution presents numerical simulations of N-electron dynamics in heterocyclic five-membered ring molecules to shed light on the effect of molecular symmetry on charge migration. Laser-driven dynamics is studied using the hybrid…

We discuss the nature of charge transfer in molecular conductors upon connecting to two metallic contacts and imposing a voltage bias across them. The sign of the charge transfer (oxidation vs. reduction) depends on the position of the…

Charge order pervades the phase diagrams of quantum materials where it competes with superconducting and magnetic phases, hosts electronic phase transitions and topological defects, and couples to the lattice generating intricate structural…

Material properties depend sensitively on picometer scale atomic displacements introduced by local chemical fluctuations. Direct real-space, high spatial-resolution measurements of this compositional variation and corresponding distortion…

Charge transport in two zinc metal-organic frameworks (MOFs) has been investigated using periodic semiempirical molecular orbital calculations with the AM1* Hamiltonian. Restricted Hartree-Fock calculations underestimate the band gap…

The solid-state structures of organic charge transfer (CT) salts are critical in determining their mode of charge transport, and hence their unusual electrical properties, which range from semiconducting through metallic to superconducting.…

Constrained density functional theory (CDFT) is used to evaluate the energy level alignment of a benzene molecule as it approaches a graphene sheet. Within CDFT the problem is conveniently mapped onto evaluating total energy differences…

Due to the electron correlation, a fast removal of an electron from a molecule may create a coherent superposition of cationic states and in this way initiate pure electronic dynamics in which the hole-charge left by ionization migrates…

The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered,…

Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…