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CoffeeIsLife
  • Member for 8 years, 5 months
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27 votes
3 answers
2k views

A comprehensive list of theoretical approximations that are used in computational chemistry

17 votes
1 answer
30k views

Why do bubbles form when it rains?

16 votes
2 answers
661 views

How are the atomic orbitals for multi electron atoms obtained?

15 votes
3 answers
2k views

Why are basis sets needed?

14 votes
1 answer
479 views

Help with derivation on why antibonding orbitals are more antibonding

12 votes
2 answers
2k views

There are no wavefunctions in DFT

9 votes
1 answer
218 views

The Krieger-Li-Iafrate Approximation

9 votes
1 answer
462 views

Does computational chemistry include neutrons in ground state calculations?

8 votes
1 answer
353 views

Is there proof that the exact exchange correlation functional is an analytic function?

8 votes
1 answer
218 views

Ab initio effective potentials

8 votes
2 answers
1k views

Core cutoff radius and energy cutoff radius in pseudo potential DFT

6 votes
1 answer
602 views

Car Parinello advantages and disadvantages

6 votes
1 answer
233 views

Are there other Density Functional Theories other than Kohn Sham DFT?

4 votes
2 answers
1k views

Is there a difference between Close Cubic Packing and Face Centered Packing?

4 votes
4 answers
6k views

How to figure out if the reaction proceeds via SN1 or SN2 mechanism?

4 votes
1 answer
2k views

Computational Chemistry (Ab Initio), what should I study?

4 votes
1 answer
173 views

Viscosity of two different solutions

3 votes
1 answer
1k views

Non-hardening adhesive

2 votes
1 answer
1k views

Is an SN1 reaction an elementary reaction/one step reaction?

2 votes
0 answers
59 views

Band alignment of heterojunctions

2 votes
0 answers
112 views

What are some problems that arise from using LCAO (Linear Combination of Atomic Orbitals)? [closed]

2 votes
2 answers
1k views

If polar non-polar intermolecular forces are stronger, why do polar compounds elute first in GC?

1 vote
0 answers
65 views

Computational chemistry: is k a quantum number

1 vote
1 answer
102 views

Shouldn't MSDS data on products be publicly disclosed?

1 vote
1 answer
227 views

The science behind fertilizers

0 votes
1 answer
736 views

Cleaning butyl rubber

0 votes
1 answer
164 views

Number of electrons in pseudo wavefunction and all electron wavefunction in pseudopotentials

0 votes
1 answer
87 views

Accuracy of FP-LAPW vs Plane Wave Pseudopotential: examples