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

asked Sep 24, 2016 at 13:33

17 votes

1 answer

34k views

Why do bubbles form when it rains?

asked Dec 31, 2013 at 4:37

17 votes

2 answers

796 views

How are the atomic orbitals for multi electron atoms obtained?

asked Oct 8, 2016 at 10:26

16 votes

3 answers

2k views

Why are basis sets needed?

asked Sep 25, 2016 at 4:17

14 votes

1 answer

556 views

Help with derivation on why antibonding orbitals are more antibonding

asked Jan 26, 2017 at 2:58

12 votes

2 answers

3k views

There are no wavefunctions in DFT

asked May 11, 2016 at 6:13

9 votes

1 answer

230 views

The Krieger-Li-Iafrate Approximation

asked Oct 4, 2015 at 1:52

9 votes

1 answer

472 views

Does computational chemistry include neutrons in ground state calculations?

asked Nov 15, 2016 at 2:32

8 votes

1 answer

415 views

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

asked Nov 24, 2016 at 16:11

8 votes

1 answer

228 views

Ab initio effective potentials

asked Mar 12, 2016 at 6:19

8 votes

2 answers

2k views

Core cutoff radius and energy cutoff radius in pseudo potential DFT

asked Aug 26, 2016 at 3:41

6 votes

1 answer

649 views

Car Parinello advantages and disadvantages

asked May 31, 2016 at 9:43

6 votes

1 answer

254 views

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

asked Nov 24, 2016 at 16:05

4 votes

2 answers

1k views

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

asked Jan 19, 2017 at 21:35

4 votes

4 answers

6k views

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

asked Aug 17, 2014 at 2:48

4 votes

1 answer

2k views

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

asked Apr 11, 2015 at 6:54

4 votes

1 answer

194 views

Viscosity of two different solutions

asked Dec 30, 2013 at 3:02

3 votes

1 answer

1k views

Non-hardening adhesive

asked Jan 11, 2014 at 20:31

2 votes

1 answer

2k views

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

asked Aug 16, 2014 at 5:10

2 votes

0 answers

64 views

Band alignment of heterojunctions

asked Mar 25, 2016 at 2:57

2 votes

0 answers

121 views

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

asked Sep 10, 2016 at 3:20

2 votes

2 answers

2k views

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

asked Mar 9, 2017 at 3:25

1 vote

0 answers

66 views

Computational chemistry: is k a quantum number

asked Nov 5, 2016 at 17:42

1 vote

1 answer

116 views

Shouldn't MSDS data on products be publicly disclosed?

asked Oct 6, 2016 at 15:49

1 vote

1 answer

236 views

The science behind fertilizers

asked Dec 30, 2013 at 18:18

0 votes

1 answer

913 views

Cleaning butyl rubber

asked Sep 16, 2016 at 2:12

0 votes

1 answer

174 views

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

asked Aug 26, 2016 at 4:33

0 votes

1 answer

98 views

Accuracy of FP-LAPW vs Plane Wave Pseudopotential: examples

asked Sep 9, 2016 at 3:34

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28 Questions

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

Why do bubbles form when it rains?

How are the atomic orbitals for multi electron atoms obtained?

Why are basis sets needed?

Help with derivation on why antibonding orbitals are more antibonding

There are no wavefunctions in DFT

The Krieger-Li-Iafrate Approximation

Does computational chemistry include neutrons in ground state calculations?

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

Ab initio effective potentials

Core cutoff radius and energy cutoff radius in pseudo potential DFT

Car Parinello advantages and disadvantages

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

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

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

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

Viscosity of two different solutions

Non-hardening adhesive

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

Band alignment of heterojunctions

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

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

Computational chemistry: is k a quantum number

Shouldn't MSDS data on products be publicly disclosed?

The science behind fertilizers

Cleaning butyl rubber

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

Accuracy of FP-LAPW vs Plane Wave Pseudopotential: examples