This study presents the polarizable quantum mechanics/molecular mechanics (QM/MM) embedding of the state-averaged complete active space self-consistent field (SA-CASSCF) in the atomic multipole optimized energetics for biomolecular applications (AMOEBA) force field for the purpose of studying photoreactions in protein environments. We describe two ...
We applied reaction microscopy to elucidate fast non-adiabatic dissociation dynamics of deuterated water molecules after direct photo-double ionization at 61 eV with synchrotron radiation. For the very rare D+ + O+ + D breakup channel, the particle momenta, angular, and energy distributions of electrons and ions, measured in coincidence, reveal dis...
Strong coupling of organic molecules to the vacuum field of a nanoscale cavity can be used to modify their chemical and physical properties. We extend the Tavis-Cummings model for molecular ensembles and show that the often neglected interaction terms arising from the static dipole moment and the dipole self-energy are essential for a correct descr...
The amorphous phase state of suspended nanoparticles affects their atmospheric lifetimes and environmental impact. Influence of relative humidity and chemical composition on the glass-to-liquid transition is well-known. However, the influence of the particle size on the phase transition remains uncertain. Here we show experimental data that probe t...
Aqueous films on mineral surfaces control the physical, chemical, and biological transport processes in the atmosphere, soil, and rocks. Despite the importance of thin films for various research and engineering fields, there are still unanswered questions regarding the roles of the different forces affecting the nature of water films. One of these,...
Electric double layers (EDLs) play fundamental roles in various electrochemical processes. Despite the extensive history of EDL modeling, there remain challenges in the accurate prediction of its structure without expensive computation. Herein, we propose a predictive multiscale continuum model of EDL that eliminates the need for parameter fitting....
With increasing battery demand comes a need for diversified Li sources beyond brines. Among all Li-bearing minerals, spodumene is most often used for its high Li content and natural abundance. However, the traditional approach to process spodumene is costly and energy-intensive, requiring the mineral be transformed from its natural α to β phase at ...
Published in Frontiers in Microbiology
The prevalent life-threatening microbial and cancer diseases and lack of effective pharmaceutical therapies created the need for new molecules with antimicrobial and anticancer potential. Bee venom (BV) was collected from honeybee workers, and melittin (NM) was extracted from BV and analyzed by urea-polyacrylamide gel electrophoresis (urea-PAGE). T...
