Research
Research
Research
Research
9+ open-access research outputs.
The rigorous description of Conical Intersections (CIs) remains the central challenge of non-adiabatic quantum chemistry. While the ``Yarkony Seam'' -- the $(3N-8)$-dimensional manifold of degeneracy …
The study of cycloaddition mechanisms is central to the fabrication of extended sp2 carbon nanostructures. Reaction modeling in this context has focused mostly on putative, energetically preferred, ex…
In comparison to numerous enhanced sampling methods for equilbrium thermodynamics, accelerating simulations for kinetics and nonequilibrium statistics are relatively rare and less effective. Here we d…
Following previous work of M.H. Garner, R. Hoffmann, S. Rettrup and G.C. Solomon, we discuss the generation of helical molecular orbitals (MOs) for linear chains of atoms. We first give a definition o…
Conformational isomers or conformers of molecules play a decisive role in chemistry and biology. However, experimental methods to investigate chemical reaction dynamics are typically not conformer-sen…
In this paper, a topological classification of molecules and their chemical reactions is proposed on a single particle level . We consider zero-dimensional electronic Hamiltonians in a real-space tigh…
There is consensus on the fact that one of the main limitations of the Li air batteries (LABs) is the insulating character of Li$_{2}$O$_{2}$ and that it becomes crucial to explore new conduction path…
Methylammonium lead iodide (CH3NH3PbI3) perovskite solar cell has produced a remarkable breakthrough in the photovoltaic history of solar cell technology because of its outstanding device based perfor…
Selective supercritical fluid extraction (SSFE) was used as a measurement of compound chemical accessibility and as a predictor of compound bioavailability from three natural soils and artificial anal…
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