Questions tagged [computational-chemistry]

For questions about computational chemistry.

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Phase transition in Molecular Dynamics simulations

I am reading the book "Computer Simulations of Liquids" by Allen and Tildesley, 2nd edition where on multiple occasions it says MD is valid and has no problem as long as the conditions ...
6
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69 views

Two-stage unbinding & binding energies with DFT

I'm trying to calculate the stability of the product of a coordinate bonding process of molecules A and B in the polarizable continuum solvent model (PCM, solvent set to water). I'm getting energies ...
5
votes
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22 views

How do you perform parallelization of NEB-TS in ORCA?

I have tried running a NEB-TS calculation in orca with %pal nprocs 32, but I get an error saying ...
5
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0answers
58 views

How can I add double bonds to Triazine-derivatives for OpenBabel generation of pdbqt files?

The double bonds are initially present at the sdf file but disappear or are misplaced after .pdbqt conversion. I tried all kinds of combinations using renumbering ...
5
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105 views

What is the relation between enthalpy, ionization potential, internal energy and HOMO/LUMO?

Is there any relation between enthalpy, ionization 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 ...
4
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28 views

What are the challenges in using DFT to study the Hydrogen Evolution Reaction of (111), (110), (100) and (011) planes of Cobalt (III) Phosphide (CoP)

What are the challenges in using DFT (implemented in the VASP code) to study the hydrogen evolution reaction (HER) of the (111), (110), (100) and (011) surface planes of Cobalt (III) Phosphide CoP