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DSVA

Wien, Österreich

Organic chemist interested in cycloadditions and computational chemistry.

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Top Questions
24 votes

Canonical MOs vs. Localized MOs: Do both represent reality in the same way?

quantum-chemistry computational-chemistry molecular-orbital-theory orbitals asked Feb 20 '17 at 12:20
chemistry.stackexchange.com

17 votes

How to map the electrostatic potential from GAUSSIAN, on a solvent accessible surface?

software gaussian visualization-software electrostatic implicit-solvent asked Jun 29 '20 at 3:25
mattermodeling.stackexchange.com

16 votes

Why is the 2-position of pyridine electron richer than the 4 position

computational-chemistry aromatic-compounds electronic-configuration heterocyclic-compounds asked Jul 7 '17 at 9:35
chemistry.stackexchange.com

13 votes

PBE vs. PBEPBE functional

computational-chemistry density-functional-theory asked Jul 19 '17 at 21:17
chemistry.stackexchange.com

11 votes

Correcting thermodynamic data for concentration, what concentration is best to use?

computational-chemistry thermodynamics transition-state concentration asked Sep 4 '20 at 2:33
mattermodeling.stackexchange.com

10 votes

Strange “far out” orbitals in HF and DFT calculations. Why do they occur?

molecular-orbital-theory orbitals theoretical-chemistry density-functional-theory asked Feb 9 '19 at 3:50
chemistry.stackexchange.com

9 votes

How is a counterpoise corrected geometry optimization done?

computational-chemistry theoretical-chemistry asked Jan 16 '17 at 10:35
chemistry.stackexchange.com

8 votes

Extract all structures of Gaussian 09 molecular dynamics calculation using babel?

computational-chemistry software cheminformatics asked Nov 12 '16 at 1:01
chemistry.stackexchange.com

7 votes

What types of energies can be determined by molecular dynamics in gas phase or explicit solvents?

thermodynamics computational-chemistry molecular-dynamics asked Nov 6 '17 at 18:02
chemistry.stackexchange.com

5 votes

Endo/Exo for same length bridges

nomenclature stereochemistry pericyclic asked Dec 4 '18 at 21:28
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Top Answers
34
Does heavy water taste sweet?
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26
How does a chemical “know” which other species are present and where equilibrium is?
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24
Why is crystallography still used in some cases for small molecule structure determination?
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22
Why is cyclooctateraene shaped like a “tub” rather than a “chair”?
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19
Why are optically active compounds abundant in nature?
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17
What are the plastic connectors called (for glassware)?
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17
How is polarization of light measured?
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12
Why is phenolphthalein at pH 10 non-planar?
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11
What determines whether a step in a reaction is reversible?
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11
Most probable point for finding an electron in the 1s orbital of a Hydrogen atom
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9
Understanding the bond-line representation of glycine
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9
Naming Ibuprofen
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9
If the half-life of an isotope exceeds the age of the Universe, then how is it measured?
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8
Why is the ortho isomer a major product in the nitration of toluene?
chemistry.stackexchange.com

8
Etymology of “click chemistry”
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8
Can resonance take place in between biphenyls?
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8
Visualizing atoms in XYZ file with colors representing partial charges
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7
How to correctly write “7 apples” according to the international system of units (SI)
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7
At equilibrium are the rates of the forward and backward reactions equal to zero?
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7
Why are there 3N-6 degrees of freedom in molecules?
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7
Molecule alignment
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6
Is it 'Phenyl' or 'Phenol' that is used as a cleaning agent?
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6
Is cyclohexene an alicyclic or aromatic compound?
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6
How does a molecule search work by drawing in visual editor?
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5
why is yield of a reaction negative?
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5
Quantitative expression for steric hindrance
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5
Why n-Butanol is not used as a safer alternative to ethanol in the alcoholic beverages?
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5
Is 1,2-dihydronaphthalene “partially aromatic”?
chemistry.stackexchange.com

5
Free API to view 2D representation of Molecules
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