Research
Research
Research
Research
52+ open-access research outputs.
The significance of wettability between solid and liquid substances in different fields encourages scientists to develop accurate models to estimate the resultant apparent contact angles. Surface free…
Accurate determination of transition states is central to an understanding of reaction kinetics. Double-endpoint methods where both initial and final states are specified, such as the climbing image n…
We present the Plan for Robust and Accurate Potentials (PRAPs), a software package for training and using moment tensor potentials (MTPs) in concert with the Machine Learned Interatomic Potentials (ML…
Chemical reaction optimisation is essential for synthetic chemistry and pharmaceutical development, demanding the extensive exploration of many reaction parameters to achieve efficient and sustainable…
Buckminsterfullerene, C$_{60}$, has not only a beautiful truncated icosahedral (soccerball) shape, but simple H\"uckel calculations predict a three-fold degenerate lowest unoccupied molecular orbital …
Due to current technological challenges, including the complexity of precise control, low long-term survival and success rates, difficulty in maintaining function over extended periods, and high energ…
The interfacial nature of the electric double layer (EDL) assumes that electrode surface morphology significantly impacts the EDL properties. Since molecular-scale roughness modifies the structure of …
In this work, we have computed electrical conductivities at ambient conditions of aqueous NaCl and KCl solutions by using the Einstein-Helfand equation. Common force fields (charge q = 1 e) do not rep…
In this study for the first time, polymeric nanofiltration membranes based on polyethersulfone (PES) polymer were surface-modified by using a diamond-like carbon (DLC) nanostructure coating layer. The…
An exchange-correction to the Fixed Diagonal Matrices (FDM) method is introduced to improve accuracy when employing a single reference wavefunction. Also, the performance of the Becke-Roussel exchange…
This paper series aims to establish a complete correspondence between fine-grained (FG) and coarse-grained (CG) dynamics by way of excess entropy scaling (introduced in Paper I). While Paper II succes…
A non-slip constraint between a particle and a wall is applied at the microscopic level of collision dynamics using the rough sphere model. We analyse the consequences of the translation-rotation coup…
We show that the rough particles studded with platinum nanoparticles can be fabricated straightforwardly and in a single step at room temperature. These rough particles displayed a good catalytic powe…
Electrode surface roughness significantly impacts the structure of electric double layer on a molecular scale. We derive analytical solutions for differential capacitance (DC) of electric double layer…
Modeling the Pauli energy, the contribution to the kinetic energy caused by Pauli statistics, without using orbitals is the open problem of orbital-free density functional theory. An important aspect …
Optical microcavities and metallic nanostructures have been shown to significantly modulate the dynamics and spectroscopic response of molecular systems. We present a study of the nonlinear optics of …
In this paper we study the structure of the ice/vapor interface in the neighborhood of the triple point for the TIP4P/2005 model. We probe the fluctuations of the ice/film and film/vapor surfaces that…
This work reports the synthesis, the physicochemical characterization and the electrochemical studies of new electrocatalysts (ECs) for the oxygen reduction reaction (ORR) that: (i) are based on a hie…
The mechanisms of localization of Jahn-Teller deformations and vibronic wavefunctions in isotope substituted dynamical Jahn-Teller systems are elucidated. It is found that the localization in the trou…
We develop a systematic study of Jahn-Teller (JT) models with continuous symmetries by explor- ing their algebraic properties. The compact symmetric spaces corresponding to JT models carrying a Lie gr…
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