Research
Research
Research
Research
380+ open-access research outputs.
Interest in studying the interaction of small molecules with DNA is caused by the need to develop new, highly effective, and low-toxic drugs for cancer treatment. The strong and highly specific bindin…
We have studied the effect of zwitterionic form of the amino acid on the electron attachment to DNA using thymine glycine as a model system. The electron attachment to thymine in the presence of glyci…
In this work, we investigated the influence of base pairing and {\pi}-{\pi} stacking interactions on electron attachment induced shape resonances in the adenine-thymine (AT) base pair. Resonance posit…
Energy and charge transfer between molecules and metal surfaces underpin heterogeneous catalysis, surface-enhanced spectroscopies and plasmon-driven chemistry, yet the microscopic origins of vibration…
The concept of keplerian shear was introduced by Damien Thomine recently. It is useful for non ergodic systems, and can be seen as strong mixing conditionally on invariant fibers. The notion is partic…
The release of hydrophilic solutes from micron scale particulate formulations can be understood as an interfacial transport problem in which diffusion across a heterogeneous amphiphilic coating compet…
We propose a new analytical potential function to model proton transfer in the adenine-thymine base pair and develop a non-adiabatic quantum mechanical framework to calculate genetic mutation probabil…
The tunability of covalent organic frameworks (COFs) opens opportunities to engineer topological electronic phases, including topological insulators (TIs) and higher-order topological insulators (HOTI…
The single nucleotide polymorphism (SNP) rs7903146 in the TCF7L2 gene has been determined as one of the strongest common genetic risk factors for Type 2 Diabetes (T2D). The location of the SNP in a no…
At the onset of viral outbreaks, broad-spectrum antiviral materials are crucial before specific therapeutics become available. We report scalable, biodegradable black phosphorus (BP) hybrids that prov…
Experimental evidence has shown the stability of oxygen-stress-damaged guanine, known as 8-oxoguanine. This common oxygen-damaged nucleobase is often found in the presence of reactive oxygen species a…
Currently, the pre-treatment for membrane filtration systems is receiving more attention that can be remove large particles and debris or enhance permeation flux. In this study, commercial nylon 6 fab…
The balance between localised and delocalised electron distribution in the N,N'-dimethylpiperazine (DMP) molecule in the 3s Rydberg excited state and in the fully ionised DMP$^+$ provides a valuable t…
Background: Morbid obesity is associated with metabolic alterations and the onset of type 2 diabetes. Patients who undergo a malabsorptive bariatric surgery show an important improvement in several cl…
MXenes, a family of 2D transition metal compounds, have emerged as promising materials due to their unique electronic properties and tunable surface chemistry. However, the translation of these nanosc…
Despite their high accuracy, standard coupled cluster models cannot be used for nonadiabatic molecular dynamics simulations because they yield unphysical complex excitation energies at conical interse…
A setup for extreme-ultraviolet time-resolved photoelectron spectroscopy (XUV-TRPES) of liquids is described based on a gas-dynamic flat jet formed by a microfluidic chip device. In comparison to a cy…
We show that the use of 1,3-diaminopropane (DAP) as a chemical modifier at the perovskite/electron-transport layer (ETL) interface enhances the power conversion efficiency (PCE) of 1.7 eV bandgap FACs…
Theoretical simulations of electron detachment processes are vital for understanding chemical redox reactions, semiconductor and electrochemical properties, and high-energy radiation damage. However, …
The self-assembly of pyridyl-functionalized triazine (T4PT) was studied on Au(111) using low-temperature scanning tunneling microscopy (STM) under ultra-high vacuum conditions combined with density fu…
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