All Questions
Tagged with computational-chemistry reference-request
23
questions
6
votes
1
answer
1k
views
Carbohydrate configurations
I want to study several carbohydrates that includes but not limited to the following molecules:
Glucose
Galactose
Mannose
Fructose
Tagatose
Sorbose
I know that for any carbohydrate, possible list of ...
- 2,487
9
votes
3
answers
2k
views
InChIKey generation from InChI
I am trying to find some good resources to understand generation of InChIKeys from the InChI. There seems to be no resource available online. I have gone through the Wikipedia article for InChI, but ...
- 179
8
votes
1
answer
2k
views
Difference between single point energy and dimerization energy
I am investigating potential energy surface characteristics of some electrostatic monomeric interactions e.g. $\ce{F-H}$...$\ce{F-H}$.
I'm using DFT and SCS-MP2 to perform the necessary calculations ...
- 683
9
votes
0
answers
898
views
Free Web-Based Orbital Solver to look into the Walsh orbitals of a perturbed cyclopropane
There exists a free online orbital calculator.
When I draw cyclopropane it plots three molecular orbitals, but unfortunately it doesn't use the Walsh orbitals.
Are there any free online tools which ...
- 3,405
8
votes
3
answers
282
views
Is it wise to use ECPs on light atoms for electronic structure calculations?
So, I have a big organic molecule consisting of $\ce{H}$, $\ce{C}$, $\ce{O}$, and $\ce{N}$ atoms and the goal is to find its equilibrium geometry and US/Vis spectrum. The molecule is so big that I was ...
- 19.1k
2
votes
1
answer
118
views
Book recommendations for protein structure refinement
I’m an undergraduate Chemistry student and I’m currently writing my dissertation about semi-empirical methods, particularly PM7, applied to protein structure refinement from X-ray structure. Could you ...
5
votes
1
answer
216
views
Quotable Literature for the Enthalpy of a Proton
A proton obviously has no electronic energy, no vibrational and no rotational degrees of freedom. Therefore I think it is fair to assume, that $$H(\ce{H+})=\frac32\cdot \mathcal{R}\cdot T$$ holds for ...
- 44.3k
11
votes
1
answer
593
views
Database for molecular dipole transition moments?
I'm looking for the dipole transition matrix elements for electronic transitions between the ground and excited states of the carbon dioxide cation, $\text{CO}_2^+$, that is, objects like
$$\langle\...
- 493