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Effective surfactant:phospholipid ratios (i.e. molar ratios in the mixed aggregates, vesicles or micelles) have been determined by static light-scattering for the interaction of egg-yolk lecithin (EYL) multilamellar vesicles (MLV) with…
In this work, different computational methods such as HF, B3LYP, range separated functionals (CAM-B3LYP and LC-BLYP) with 6-31G* basis set were applied to investigate the electronic, spectroscopic and nonlinear optical properties of…
Ethanolamine (EA), a key component of phospholipids, has recently been detected in the interstellar medium within molecular clouds. To understand this observation, laboratory studies of its formation and destruction are essential and should…
Doubly charged scalars are common figures in several beyond the Standard Model studies, especially those related to neutrino masses. In this work, we estimate the High-Luminosity (HL-LHC) and High-Energy LHC (HE-LHC) sensitivity to doubly…
Electrochemiluminescence (ECL) produces light through electrochemical reactions and has shown promise for various analytic applications in biomedicine. However, the use of ECL devices (ECLDs) as light sources has been limited due to…
Several implicit (continuum) solvent models are considered: the Polarized Continuum Model (PCM), the Surface Generalized Born model (SGB), and the COnductor-like Screening model (COSMO) as well as their implementation in the form of the…
This work presents a simply methodology for coating small unilamellar liposomes bearing different degrees of positive charge with polyelectrolyte multilayers using the sequential Layer-by-Layer (LbL) deposition method. The liposomes were…
The influence of an external electric field on the photoluminescence intensity of singlet excitons and charge transfer complexes is investigated for a poly[2-methoxy-5-(3',7'-dimethyloctyloxy)-1,4-phenylenevinylene] (MDMO-PPV) diode and a…
The conformational space of the dimyristoyl phosphatidylcholine (DMPC) molecule has been studied using Density Functional Theory (DFT), augmented with a damped empirical dispersion energy term (DFT-D). Fourteen ground-state isomers have…
The dynamics of the electrons for a molecule in solution is coupled to the dynamics of its polarizable environment, i.e., the solvent. To theoretically investigate such electronic dynamics, we have recently developed equations of motion…
The Debye-H\" uckel formula for ionic activity coefficients is extended for concentrated solutions by solving a simple model of many-body Coulomb correlations and adding the Born solvation energy. Given the bulk permittivity, our formula is…
The impact of targeted replacement of individual terms in empirical force fields is quantitatively assessed for pure water, dichloromethane (DCM), and solvated K$^+$ and Cl$^-$ ions. For the electrostatics, point charges (PCs) and machine…
We search for the doubly charged leptons ($L^{--}$) predicted in composite models including extended weak isospin multiplets namely, $I_{W}=1$ and $I_{W}=3/2$ at the Future Circular Collider (FCC)-based energy-frontier electron-proton…
In this work, we investigate the possibility of probing a class of neutrino mass models at the LHC proton-proton collisions with 8 and 14 TeV energies. The existence of lepton flavor violating interactions for a singlet charged scalar,…
Deep eutectic solvents with admixed lithium salts are considered as electrolytes in electrochemical devices like batteries or supercapacitors. Compared to eutectic mixtures of hydrogen-bond donors and lithium salts, their raw-material costs…
We present a variational MonteCarlo (VMC) and lattice regularized diffusion MonteCarlo (LRDMC) study of the binding energy and dispersion curve of the water dimer. As a variation ansatz we use the JAGP wave function, an implementation of…
We estimate the accuracy with which the coefficient of the lepton flavour-violating dimension-six operators can be measured at the proposed electron-proton collider. Cuts-based analysis is performed to compute the signal significance at the…
Fragment molecular orbital (FMO) calculations were performed in aqueous media which allowed us to obtain the interaction energy between the human estrogen receptor $\alpha$ ligand-binding domain (ER) and the selected ligands (L):…
We demonstrate the potential of dopamine modified 0.5(Ba0.7Ca0.3)TiO3-0.5Ba(Zr0.2Ti0.8)O3 filler incorporated poly-vinylidene fluoride (PVDF) composite prepared by solution cast method as both flexible energy storage and harvesting devices.…
The molecular arrangement of lipids and proteins within biomembranes and monolayers gives rise to complex film morphologies as well as regions of distinct electrical surface potential, topographical and electrostatic nanoscale domains. To…