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Raphaël

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8 Questions

Views Newest Activity Votes

2

6

votes

1

answer

54

views

What are the constraints on the two electron integral matrix?

theoretical-chemistry

Aug 7 at 17:27 jheindel 11.2k

1

4

votes

1

answer

89

views

Finding mathematically the ground state density in DFT

quantum-chemistry computational-chemistry theoretical-chemistry density-functional-theory

Aug 17 at 21:50 Erik Kjellgren 1,938

4

votes

2

answers

178

views

Developing Computational Chemistry Software

quantum-chemistry computational-chemistry

Jul 16 at 20:19 Geoff Hutchison 23.8k

4

votes

1

answer

101

views

How do chemists find a procedure to produce a given substance?

theoretical-chemistry

Feb 23 '13 at 4:36 Rich Apodaca 196

1

vote

1

answer

36

views

How to manage complex equilibria when studying a mecanism?

equilibrium computational-chemistry

Jan 10 at 18:24 PReiser 1

1

vote

0

answers

30

views

Applying the constant number of electrons in DFT density optimisation

quantum-chemistry computational-chemistry theoretical-chemistry

Sep 1 at 11:41 Erik Kjellgren 1,938

1

1

vote

1

answer

67

views

Potential energy of electron density at the nucleus

quantum-chemistry theoretical-chemistry

Aug 19 at 15:14 Zhe 13.9k

0

votes

0

answers

56

views

How to generate Density Functional Tight Binding parameters (Slater-Koster files)?

computational-chemistry

Jul 21 at 13:36 Raphaël 747

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