Questions tagged [hydrogen-bonds]

The tag has no usage guidance.

Filter by
Sorted by
Tagged with
7
votes
2answers
56 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
60 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
76 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 ...