Research
Research
Research
Research
42+ open-access research outputs.
Previous research based on electronic structure calculations and molecular dynamics (MD) simulations have demonstrated that graphdiyne (GDY) is a very suitable two-dimensional membrane for the separat…
Electrolyte solutions at high concentration are indispensable and yet poorly understood. In particular, the extent of speciation -- the formation of complexes composed of multiple species -- in concen…
Hydrogen bonds and other non-covalent interactions play a crucial role in maintaining the structural integrity and functionality of biological macromolecules such as proteins and nucleic acids. Accura…
Light and heat are key drivers of interfacial chemistry at solid-liquid boundaries, governing fundamental processes in sustainable energy conversion systems such as photoelectrochemical and hydrovolta…
Bulk electrochemical phase transitions (EPTs) are the cornerstone of most modern electro-chemical technologies, underlying many energy storage and electrocatalytic systems. Nonetheless, the fundamenta…
Surface specific vibrational spectroscopies revolutionized the study of charged interfaces, by sensitively probing water's response in the electric double layer (EDL) and correlating it with surface c…
The characterization of the electronic structure and chemical states of gases, solids, and liquids can be effectively performed using ambient pressure X-ray photoelectron spectroscopy (AP-XPS). Howeve…
PACKMOL is a widely utilized molecular modeling tool within the computational chemistry community. However, its perceivable advantages have been impeded by the long-standing lack of a robust open-sour…
DeePMD-kit is a powerful open-source software package that facilitates molecular dynamics simulations using machine learning potentials (MLP) known as Deep Potential (DP) models. This package, which w…
The electronic energy levels of cyclo(Glycine-Phenylalanine), cyclo(Tryptophan-Tyrosine) and cyclo(Tryptophan-Tryptophan) dipeptides are investigated with a joint experimental and theoretical approach…
This study aimed to investigate the antitumor effect of ultrasmall gold nanoparticles (AuNPs), around 3 nm, stabilized by the anionic polysaccharide gum arabic (GA-AuNPs). The focus was downregulation…
In order to separate a mixture of hydrogen ($H_2$) and carbon dioxide ($CO_2$) gases, we have proposed a new approach employing the graphdiyne-like membrane (GDY-H) using density functional theory (DF…
In a recent article, David Bartels addresses the issue of the band shape of the genuine binding energy spectrum of the hydrated electron. He essentially claims that the genuine binding energy of the h…
Ion specific outcomes at aqueous interfaces remain among the most enigmatic phenomena in interfacial chemistry. Here, charged fused silica/water interfaces have been probed by homodyne- and heterodyne…
We present a simple, top-down approach for the calculation of minimum energy consumption of electrosorptive ion separation using variational form of the (Gibbs) free energy. We focus and expand on the…
We performed plane wave density functional theory calculations to survey the potential energy surface of neutral glycine (GlyNE) and its zwitterion (GlyZW) solvated by up to four water molecules. Our …
For the problem of molecular solvation, formulated as a liquid submitted to the external potential field created by a molecular solute of arbitrary shape dissolved in that solvent, we draw a connectio…
The abundance of glycine (Gly), the simplest amino acid, in meteorites leads us to the next question about its extraterrestrial origin. However, astronomers have not yet found glycine signature in int…
In a previous joint experimental and theoretical study of the barrierless chemical reaction C(1D) + H2 at low temperatures (300-50 K) [K. M. Hickson, J.-C. Loison, H. Guo, Y. V. Suleimanov, J. Phys. C…
The well-known Gouy-Stodola theorem states that a device produces maximum useful power when working reversibly, that is with no entropy production inside the device. This statement then leads to a met…
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