Questions tagged [hydrogen-bonds]
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3
questions
7
votes
2answers
63 views
How to analyze density of states?
I have plotted the density of states (DOS) for my System with Hydrogen-rich and hydrogen lean . When the system is Hydrogen lean, the valence band maximum (HOMO) shifted towards Fermi level and ...
5
votes
0answers
69 views
What is the relation between enthalpy, ionisation potential, internal energy and HOMO/LUMO?
Is there any relation between enthalpy, ionisation potential, internal energy and HOMO/LUMO?
I am dehydrogenating a molecule and I need to study the enthalpy of dehydrogenation. If I get any relation ...
7
votes
0answers
82 views
Collective variable to determine the number of bonds in the shortest Hydrogen bond wire [closed]
I am trying to program a collective variable in PLUMED which is basically the number of bonds in the shortest Hydrogen bond wire in a system of water molecules. I plan to use the HBond_Matrix from ...
