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Raphaël

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organic-chemistry

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11 Questions

Votes Activity Newest Views
2
6
votes
1
answer
59
views

What are the constraints on the two electron integral matrix?

theoretical-chemistry
Aug 7 '19 at 17:27 jheindel 12k
 
5
votes
2
answers
251
views

Developing Computational Chemistry Software

quantum-chemistry computational-chemistry
May 3 at 18:19 Frank 101
1
4
votes
1
answer
106
views

Finding mathematically the ground state density in DFT

quantum-chemistry computational-chemistry theoretical-chemistry density-functional-theory
Aug 17 '19 at 21:50 Erik Kjellgren 2,072
 
4
votes
1
answer
106
views

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

theoretical-chemistry
Feb 23 '13 at 4:36 Rich Apodaca 196
 
3
votes
1
answer
52
views

Determining the torsion energy profile of butadiene by molecular dynamics

computational-chemistry conformers molecular-dynamics statistical-mechanics
May 6 at 17:30 B. Kelly 1,024
 
1
vote
1
answer
60
views

Quantum calculation of free energy change in neat conditions

free-energy density-functional-theory
Sep 16 at 18:06 Buck Thorn 14.3k
1
1
vote
1
answer
42
views

How to manage complex equilibria when studying a mecanism?

equilibrium computational-chemistry
Jan 10 '20 at 18:24 PReiser 21
 
1
vote
0
answers
31
views

Applying the constant number of electrons in DFT density optimisation

quantum-chemistry computational-chemistry theoretical-chemistry
Sep 1 '19 at 11:41 Erik Kjellgren 2,072
1
1
vote
1
answer
88
views

Potential energy of electron density at the nucleus

quantum-chemistry theoretical-chemistry
Aug 19 '19 at 15:14 Zhe 15.9k
 
1
vote
0
answers
117
views

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

computational-chemistry
Jul 21 '19 at 13:36 Raphaël 1,518
 
0
votes
0
answers
23
views

How can the torsional barrier of a polymer determined by molecular dynamics?

polymers molecular-dynamics
May 2 at 19:28 Raphaël 1,518
Chemistry
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