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Results tagged with computational-chemistry
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user 84
A field which employs computers to model and study chemical systems and chemical behavior, using various models, from approximations of the Schrödinger equation to Monte-Carlo simulations, to modeling with differential equations.
27
votes
2
answers
5k
views
Pros and cons of Cartesian vs. Z-matrix representations of molecules?
Over the course of my studies, I have switched largely from using Z-matrix representations of molecular geometries in calculations to Cartesian representations.
The software that I use now makes it e …
- 10.9k
5
votes
Methods: Does failing at intermolecular properties mean the same for intramolecular properties?
I think the distinction that you are trying to draw is (as you have hinted) better expressed in terms of covalent and noncovalent interactions, rather than inter- versus intramolecular interactions. A …
- 10.9k
6
votes
2
answers
165
views
Is a 2-D periodic structure isomorphic with the surface of a torus, a sphere, neither or both?
When I was reading through the ADF-BAND tutorials, one of the toy systems presented was a 1-D periodic structure involving 3 collinear hydrogen atoms. The tutorial pointed out that, topologically spea …
- 10.9k
5
votes
Unique calling code for a chemical reaction
My suggestion is to dabble in combining SMILES representations of the reactants and products and a stoichiometric matrix in a consistent fashion and then using a hashing function (Now that I think of …
- 10.9k
8
votes
Accepted
Simulation of a particle and chemical molecule
Density Functional Theory is worth investigating if you're looking for a fairly efficient way of investigating these interactions at an electronic level. The term 'nanoparticle' is wonderfully vague a …
- 10.9k
10
votes
3
answers
263
views
How can I perform structure alignment on an inorganic species?
I'm attempting to perform atomistic optimal structure alignment on an inorganic species. Can anyone point me in the right direction to software or a technique for performing this?
There exists a wide …
- 10.9k
16
votes
Accepted
Is it possible to compute the colour of *any* molecule?
It is possible to compute electronic spectra with decent accuracy. Time dependent density functional theory (TDDFT) permits fairly rapid calculation of UV/vis spectra at a quantum mechanical level of …
- 10.9k
20
votes
1
answer
883
views
When simulating spectral line broadening, which convolution is preferred?
Many computational chemistry packages permit the calculation of vibrational and electronic spectra. These spectra are obtained as a set of discrete eigenvalues however they are often convolved with so …
- 10.9k
5
votes
Accepted
Are there computer searches for new theoretical minerals in a similar vein to Folding@Home o...
By Ross Snider's request, I have moved my comment into an answer - whilst it does not address computational searches for minerals, it touches on the complexities of actually getting a mineral official …
- 10.9k
22
votes
3
answers
2k
views
What is natural bond orbital theory used for?
My understanding is that the NBO methodology transforms the molecular orbital picture of a molecule into a collection of pairwise interactions (bond orbitals). This is obviously handy for didactic and …
- 10.9k