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DFT Functional Selection Criteria

computational-chemistry density-functional-theory

Dec 22 at 2:58 Tyberius 10.4k

28

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How do Quantum Software Packages Work?

quantum-chemistry software density-functional-theory

Apr 24 '15 at 14:43 M.A.R. 9,858

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

thermodynamics quantum-chemistry theoretical-chemistry

May 3 '15 at 22:13 Community♦ 1

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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

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How to define custom force in quantum chemistry packages?

computational-chemistry theoretical-chemistry density-functional-theory

Apr 5 '19 at 15:40 andselisk♦ 32.9k

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Why Acetone does not behave like its computational values?

quantum-chemistry computational-chemistry spectroscopy spectrophotometry

May 13 '15 at 13:25 hokru 179

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How to interpret orbital transition in TDDFT?

quantum-chemistry computational-chemistry spectroscopy td-dft

Feb 25 '16 at 10:49 I.Shamika 21

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UV/Vis spectroscopy transition reference

organic-chemistry spectroscopy reference-request spectrophotometry

May 11 '15 at 20:37 Community♦ 1

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

solubility solutions reference-request solvents

May 5 '16 at 22:42 ringo 22.8k

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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

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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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