User CoffeeIsLife

27 votes

3 answers

2k views

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

computational-chemistry theoretical-chemistry

asked Sep 24, 2016 at 13:33

17 votes

1 answer

30k views

Why do bubbles form when it rains?

physical-chemistry everyday-chemistry

asked Dec 31, 2013 at 4:37

16 votes

2 answers

661 views

How are the atomic orbitals for multi electron atoms obtained?

quantum-chemistry computational-chemistry

asked Oct 8, 2016 at 10:26

15 votes

3 answers

2k views

Why are basis sets needed?

computational-chemistry basis-set

asked Sep 25, 2016 at 4:17

14 votes

1 answer

479 views

Help with derivation on why antibonding orbitals are more antibonding

physical-chemistry quantum-chemistry molecular-orbital-theory

asked Jan 26, 2017 at 2:58

12 votes

2 answers

2k views

There are no wavefunctions in DFT

computational-chemistry density-functional-theory

asked May 11, 2016 at 6:13

9 votes

1 answer

218 views

The Krieger-Li-Iafrate Approximation

computational-chemistry

asked Oct 4, 2015 at 1:52

9 votes

1 answer

462 views

Does computational chemistry include neutrons in ground state calculations?

computational-chemistry

asked Nov 15, 2016 at 2:32

8 votes

1 answer

353 views

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

computational-chemistry density-functional-theory

asked Nov 24, 2016 at 16:11

8 votes

1 answer

218 views

Ab initio effective potentials

quantum-chemistry computational-chemistry density-functional-theory ab-initio

asked Mar 12, 2016 at 6:19

8 votes

2 answers

1k views

Core cutoff radius and energy cutoff radius in pseudo potential DFT

computational-chemistry

asked Aug 26, 2016 at 3:41

6 votes

1 answer

602 views

Car Parinello advantages and disadvantages

computational-chemistry

asked May 31, 2016 at 9:43

6 votes

1 answer

233 views

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

computational-chemistry density-functional-theory

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?

inorganic-chemistry crystal-structure terminology materials

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?

organic-chemistry reaction-mechanism experimental-chemistry

asked Aug 17, 2014 at 2:48

4 votes

1 answer

2k views

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

computational-chemistry

asked Apr 11, 2015 at 6:54

4 votes

1 answer

173 views

Viscosity of two different solutions

physical-chemistry mixtures viscosity

asked Dec 30, 2013 at 3:02

3 votes

1 answer

1k views

Non-hardening adhesive

everyday-chemistry polymers

asked Jan 11, 2014 at 20:31

2 votes

1 answer

1k views

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

reaction-mechanism kinetics terminology

asked Aug 16, 2014 at 5:10

2 votes

0 answers

59 views

Band alignment of heterojunctions

electronic-configuration solid-state-chemistry semiconductors

asked Mar 25, 2016 at 2:57

2 votes

0 answers

112 views

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

computational-chemistry

asked Sep 10, 2016 at 3:20

2 votes

2 answers

1k views

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

analytical-chemistry intermolecular-forces

asked Mar 9, 2017 at 3:25

1 vote

0 answers

65 views

Computational chemistry: is k a quantum number

quantum-chemistry computational-chemistry

asked Nov 5, 2016 at 17:42

1 vote

1 answer

102 views

Shouldn't MSDS data on products be publicly disclosed?

everyday-chemistry safety

asked Oct 6, 2016 at 15:49

1 vote

1 answer

227 views

The science behind fertilizers

organic-chemistry inorganic-chemistry environmental-chemistry

asked Dec 30, 2013 at 18:18

0 votes

1 answer

736 views

Cleaning butyl rubber

organic-chemistry everyday-chemistry

asked Sep 16, 2016 at 2:12

0 votes

1 answer

164 views

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

computational-chemistry

asked Aug 26, 2016 at 4:33

0 votes

1 answer

87 views

Accuracy of FP-LAPW vs Plane Wave Pseudopotential: examples

computational-chemistry software basis-set

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