Evaluation of the electronic density at critical points of hydrogen bonds: PM7 a good alternative to ab‐initio methods
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DOI: 10.1002/qua.27352
Abstract: Hydrogen bonds are of vital importance in the formation and functioning of organic molecules; their characterization with theoretical tools is a task of interest to the scientific community. Commonly, the electron density at the bond… read more here.
Keywords: critical points; electron density; hydrogen bonds; evaluation electronic ... See more keywords
Thermochemistry of phosphorus sulfide cages: an extreme challenge for high-level ab initio methods
Sign Up to like & getrecommendations! Published in 2019 at "Structural Chemistry"
DOI: 10.1007/s11224-019-01352-7
Abstract: The enthalpies of formation and isomerization energies of P4Sn molecular cages are not experimentally (or theoretically) well known. We obtain accurate enthalpies of formation and isomerization energies for P4Sn cages (n = 3, 4, 5,… read more here.
Keywords: high level; initio methods; level; p4s6 ... See more keywords
Solar cell simulations based on ab initio methods [Invited]
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DOI: 10.1364/ome.425048
Abstract: Solar cell simulations have become an essential tool for the design of more efficient types of photovoltaic devices. However, it is not widely known that in principle, the simulation of a solar cell can be… read more here.
Keywords: initio methods; based initio; simulations based; cell ... See more keywords