Research
Research
Research
Research
58+ open-access research outputs.
Mechanical forces can selectively destabilize chemical bonds of molecular systems, particularly in biological and synthetic polymers. While experimental and theoretical methods have advanced our under…
We investigated the molecular dynamics of the prototypical deep eutectic solvent (DES) ethaline. We disentangled the different motions of its two constituents, namely choline chloride and ethylene gly…
Discriminating the low-abundance hydroxylated proline from hydroxylated proline is crucial for monitoring diseases and eval-uating therapeutic outcomes that require single-molecule sensors. While the …
Environmentally-benign, non-toxic electrolytes with combinatorial design spaces are excellent candidates for green solvents, green leaching agents, and carbon capture sources. Here, we examine one par…
In the present work we report an implementation of the rank-reduced equation-of-motion coupled cluster method with approximate triple excitations (RR-EOM-CC3). The proposed variant relies on tensor de…
Despite being used for decades as stabilizers, amino acids (AAs) remain mysterious components of many medical and biological formulations. Hypotheses on their role vary ranging from hydrotropic to pro…
In this paper, we quantify weak protein protein interactions in solution using Cross-Interaction Chromatography (CIC) and Surface Plasmon Resonance (SPR) and demonstrate that they can be modulated by …
Electronic absorption spectrum of beta-carotene (b-Car) is studied using quantum chemistry and quantum dynamics simulations. Vibrational normal modes were computed in optimized geometries of the elect…
Investigating a reactive chemical system with automated reaction network exploration algorithms provides a more detailed picture of its chemical mechanism than what would be accessible by manual inves…
The 1H NMR spectra of L-proline oxygen analogous, alpha-tetrahydrofuroic acid, 7-spins nonsymmetric spin system with strongly pronounced non-first order effects were analyzed by ANATOLIA total linesha…
Due to the rapid combustion nature of gasolines, most of the experimental measurements of research octane number (RON) could only yield macroscopic quantities such as ignition delay time and pressure …
The reduction and control of particulate matter generated by fossil fuel combustion are among the main issues for actual and future combustion devices due to the increasingly stringent emission regula…
Phosphorylation is a prototypical example of post-translational modifications (PTMs) that dynamically modulate protein func-tion, where dysregulation is often implicated in disease. NMR provides infor…
We present a new and efficient implementation of the closed shell coupled cluster singles and doubles with perturbative triples method (CC3) in the electronic structure program $e^T$. Asymptotically, …
Since the hypervalent twist followed by reductive elimination is a general reaction pattern for hypervalent iodine reagents, mechanistic studies about the hypervalent twist step provide significant gu…
Tungsten is a critical raw material for European and U.S. economies. Tungsten mine residues, usually considered an environmental burden due to e.g. arsenic content, are also secondary tungsten resourc…
A skeletal chemical kinetic mechanism containing 252 species and 1288 reactions for the simulation of premixed flames involving isooctane (representing gasoline) and 2MF blends has been proposed in th…
Purpose Study on curcumin dissolved in natural deep eutectic solvents (NADES) was aimed at exploiting their beneficial properties as drug carriers. Methods The concentration of dissolved curcumin in N…
Hydrothermal liquefaction (HTL) followed by catalytic hydrotreating of the produced biocrude is increasingly gaining ground as an effective technology for the conversion of biomass into liquid biofuel…
The nature of the low-lying electronic states in carotenoids has been debated for decades. We use excitation-dependent transient absorption spectroscopy and comparison with published results on \b{eta…
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