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34
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views

DFT Functional Selection Criteria

computational-chemistry density-functional-theory
Dec 22 at 2:58 Tyberius 10.1k
28
votes
4
answers
1k
views

How do Quantum Software Packages Work?

quantum-chemistry software density-functional-theory
Apr 24 '15 at 14:43 M.A.R. 9,730
18
votes
1
answer
637
views

What is the relation between surface tension and initial molecular harmonic?

thermodynamics quantum-chemistry theoretical-chemistry
May 3 '15 at 22:13 Community♦ 1
16
votes
3
answers
2k
views

Are there any full worked examples of DFT calculations?

computational-chemistry theoretical-chemistry quantum-chemistry density-functional-theory
Aug 17 '17 at 6:50 user2267258 103
14
votes
3
answers
608
views

How to define custom force in quantum chemistry packages?

computational-chemistry theoretical-chemistry density-functional-theory
Apr 5 '19 at 15:40 andselisk♦ 32.4k
12
votes
2
answers
669
views

Why Acetone does not behave like its computational values?

quantum-chemistry computational-chemistry spectroscopy spectrophotometry
May 13 '15 at 13:25 hokru 179
9
votes
2
answers
2k
views

How to interpret orbital transition in TDDFT?

quantum-chemistry computational-chemistry spectroscopy td-dft
Feb 25 '16 at 10:49 I.Shamika 21
7
votes
1
answer
622
views

UV/Vis spectroscopy transition reference

organic-chemistry spectroscopy reference-request spectrophotometry
May 11 '15 at 20:37 Community♦ 1
5
votes
0
answers
59
views

Reference request for the number of solvents around a solute [closed]

solubility solutions reference-request solvents
May 5 '16 at 22:42 ringo 22.6k
3
votes
1
answer
684
views

How to interpret TD-DFT results for finding λmax and amplitude

quantum-chemistry computational-chemistry td-dft
May 15 '15 at 23:18 Community♦ 1
1
vote
2
answers
282
views

Cohesive Energy Density table request

aqueous-solution solubility solutions reference-request equation-of-state
Apr 1 '16 at 21:49 piotrekzz 61
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