The mixed quantum/classical molecular dynamics with quantum transitions ~MDQT! method is extended to treat the donor–acceptor vibrational motion as well as the hydrogen motion quantum mechanically for proton transfer reactions. The quantum treatment of both the hydrogen and the donor–acceptor motions requires the calculation of two-dimensional vibrational wave functions. The MDQT surface hoppin...

8-Oxoguanine is the most abundant oxidation product found in oxidatively damaged DNA. The study of the excited-state properties of the corresponding deoxyribonucleoside 8-oxo-deoxyguanosine is thus of important biological relevance. Herein, we present an ADC(2)-s ab initio study of the neutral and the anionic form of 8-oxo-deoxyguanosine, for each of which we have considered the intramolecularl...

Proton-coupled electron transfer (PCET), a ubiquitous phenomenon in biological systems, plays an essential role in copper nitrite reductase (CuNiR), the key metalloenzyme in microbial denitrification of the global nitrogen cycle. Analyses of the nitrite reduction mechanism in CuNiR with conventional synchrotron radiation crystallography (SRX) have been faced with difficulties, because X-ray pho...

In this article we present a multistate continuum theory for multiple charge transfer reactions such as proton-coupled electron transfer and multiple proton transfer reactions. The solute is described with a multistate valence bond model, the solvent is represented as a dielectric continuum, and the transferring protons are treated quantum mechanically. This theory provides adiabatic free energ...

This paper presents an Inductive Power Transfer (IPT) system design using a Class E converter circuit. The Class E converter is used to drive a nonlinear load and theoretically it offers 100% efficiency. To be specifically, the performance of IPT system at 1MHz operating frequency and 9V DC supply voltage is analyzed. Voltage doubler rectifier and Darlington circuit are proposed in this paper t...

Thermally activated delayed fluorescence (TADF) materials have shown great potential for highly efficient organic light-emitting diodes (OLEDs). While the current molecular design of TADF materials primarily focuses on combining donor and acceptor units, we present a novel system based on the use of excited-state intramolecular proton transfer (ESIPT) to achieve efficient TADF without relying o...

The mechanism of intramolecular cycloadditions of azaxylylenes photogenerated via excited-state intramolecular proton transfer (ESIPT) in aromatic o-amido ketones and aldehydes bearing unsaturated functionalities was studied experimentally and computationally. In time-correlated single-photon counting experiments, no relation was found between lifetimes of singlet species and the nature of the ...

Allosteric control, one of Nature's most effective ways to regulate functions in biomolecular machinery, involves the transfer of information between distant sites. The mechanistic details of such a transfer are still an object of intensive investigation and debate, and the idea that intramolecular communication could be enabled by dynamic processes is gaining attention as a complement to tradi...

Nowadays, inductive power transfer systems (IPT) have located numerous application, highlighting for example the charging of cell phone batteries, and electric vehicles. In present article, IPT is applied in such a way that load voltage kept constant, it implemented Kalman filter utilizes signal synchronized with inverter output measured at rectifier switch as input variables. As signal, provid...

I N RECENT TIMES, wireless power charging of electric vehicles (EV) has gained huge attentions. Static wireless charging for EVs has seamlessly been achieved using the inductive power transfer (IPT) technology. More recently, dynamic (also termed in-motion) wireless charging with IPT technology has been successfully demonstrated for electric mass transportation means like electric trains, trams...