DSVA

Wien, Österreich

Organic chemist interested in cycloadditions and computational chemistry.

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

quantum-chemistry computational-chemistry molecular-orbital-theory orbitals asked Feb 20, 2017 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, 2020 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, 2017 at 9:35

chemistry.stackexchange.com

14 votes

PBE vs. PBEPBE functional

computational-chemistry density-functional-theory asked Jul 19, 2017 at 21:17

chemistry.stackexchange.com

14 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, 2019 at 3:50

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, 2020 at 2:33

mattermodeling.stackexchange.com

10 votes

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

computational-chemistry software cheminformatics asked Nov 12, 2016 at 1:01

chemistry.stackexchange.com

9 votes

How is a counterpoise corrected geometry optimization done?

computational-chemistry theoretical-chemistry asked Jan 16, 2017 at 10:35

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, 2017 at 18:02

chemistry.stackexchange.com

5 votes

Endo/Exo for same length bridges

nomenclature stereochemistry pericyclic asked Dec 4, 2018 at 21:28

chemistry.stackexchange.com

Top Answers

Does heavy water taste sweet?

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How does a chemical "know" which other species are present and where equilibrium is?

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Why is crystallography still used in some cases for small molecule structure determination?

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Why is cyclooctateraene shaped like a "tub" rather than a "chair"?

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Why are optically active compounds abundant in nature?

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What are the plastic connectors called (for glassware)?

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How is polarization of light measured?

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Why is phenolphthalein at pH 10 non-planar?

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If the half-life of an isotope exceeds the age of the Universe, then how is it measured?

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What determines whether a step in a reaction is reversible?

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Most probable point for finding an electron in the 1s orbital of a Hydrogen atom

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Understanding the bond-line representation of glycine

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Naming Ibuprofen

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Etymology of "click chemistry"

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Why is the ortho isomer a major product in the nitration of toluene?

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Why are there 3N-6 degrees of freedom in molecules?

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Can resonance take place in between biphenyls?

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Visualizing atoms in XYZ file with colors representing partial charges

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How to correctly write "7 apples" according to the international system of units (SI)

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At equilibrium are the rates of the forward and backward reactions equal to zero?

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Why n-butanol is not used as a safer alternative to ethanol in the alcoholic beverages?

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Molecule alignment

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Is it 'Phenyl' or 'Phenol' that is used as a cleaning agent?

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Is cyclohexene an alicyclic or aromatic compound?

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How does a molecule search work by drawing in visual editor?

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Free API to view 2D representation of Molecules

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why is yield of a reaction negative?

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Quantitative expression for steric hindrance

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Is 1,2-dihydronaphthalene "partially aromatic"?

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Why is 2-pyridone so much more acidic than a regular amide?

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