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The Molecular Quantum Cellular Automata paradigm (m-QCA) offers a promising alternative framework to current CMOS implementations. A crucial aspect for implementing this technology concerns the construction of a device which effectively controls intramolecular charge-transfer processes. Tentative experimental implementations have been developed in which a voltage drop is created generating the forces that drive a molecule into a logic state. However, important factors such as the electric field profile, its possible time-dependency and the influence of temperature in the overall success of charge-transfer are relevant issues to be considered in the design of a reliable device. In this work, we theoretically study the role played by these processes in the overall intramolecular charge-transfer process. We have used a Landau-Zener (LZ) model, where different time-dependent electric field profiles have been simulated. The results have been further corroborated employing density functional tight-binding method. The role played by the nuclear motions in the electron-transfer process has been investigated beyond the Born-Oppenheimer approximation by computing the effect of the external electric field in the behavior of the potential energy surface. Hence, we demonstrate that the intramolecular charge-transfer process is a direct consequence of the coherent LZ nonadiabatic tunneling and the hybridization of the diabatic vibronic states which effectively reduces the trapping of the itinerant electron at the Donor group.
This article was published in the following journal.
Name: Journal of physics. Condensed matter : an Institute of Physics journal
Mathematical and computational modeling enables biologists to integrate data from observations and experiments into a theoretical framework. In this review, we describe how developmental processes ass...
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Illegal landfills are the source of many impacts that can alter the environment and represent a public health risk. This study investigates their spatiotemporal distribution in two representative area...
Despite decades of focused research, a detailed understanding of the fundamental physical processes that underpin biological systems (structures and processes) remains an open challenge. Within the pr...
The objetive of the study is to evaluate the effect of personalized quantum sonotherapy on the level of anxiety and pain in outpatients schedule for orthopedic surgery under regional anest...
People with aphasia have difficulty with writing and often struggle to use electronic communication that connects people to one another. The goal of this project is to evaluate the extent ...
This is an amendment for the Research IRB00052103 "Randomized, Split-Body, Single-blinded Clinical Trial of Narrow Band-Ultraviolet B (NB-UVB) Treatment for Vitiligo". Vitiligo is a chron...
The purpose of the study is to evaluate the safety and efficacy of the composite Nail - the Quantum interlocking intramedullary nailing system in the reduction of humeral fractures.
The purpose of the study is to analyze biological samples and genetic material for basic science research investigating the molecular and cellular characterization of skull base tumors.
A family of cellular proteins that mediate the correct assembly or disassembly of polypeptides and their associated ligands. Although they take part in the assembly process, molecular chaperones are not components of the final structures.
Nanometer sized fragments (the dots) of semiconductor crystalline material which emit PHOTONS. The wavelength is based on the quantum confinement size of the dot. They are brighter and more persistent than organic chemical INDICATORS. They can be embedded in MICROBEADS for high throughput ANALYTICAL CHEMISTRY.
Group of rare congenital disorders characterized by impairment of both humoral and cell-mediated immunity, leukopenia, and low or absent antibody levels. It is inherited as an X-linked or autosomal recessive defect. Mutations occurring in many different genes cause human Severe Combined Immunodeficiency (SCID).
Process by which cells irreversibly stop dividing and enter a state of permanent growth arrest without undergoing CELL DEATH. Senescence can be induced by DNA DAMAGE or other cellular stresses, such as OXIDATIVE STRESS.
A group of atoms or molecules attached to other molecules or cellular structures and used in studying the properties of these molecules and structures. Radioactive DNA or RNA sequences are used in MOLECULAR GENETICS to detect the presence of a complementary sequence by NUCLEIC ACID HYBRIDIZATION.