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DSVA
Wien, Österreich
Organic chemist interested in cycloadditions and computational chemistry.
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Top Questions
26
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, 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
34
Does heavy water taste sweet?
chemistry.stackexchange.com
26
How does a chemical "know" which other species are present and where equilibrium is?
chemistry.stackexchange.com
24
Why is crystallography still used in some cases for small molecule structure determination?
chemistry.stackexchange.com
22
Why is cyclooctateraene shaped like a "tub" rather than a "chair"?
chemistry.stackexchange.com
19
Why are optically active compounds abundant in nature?
chemistry.stackexchange.com
17
What are the plastic connectors called (for glassware)?
chemistry.stackexchange.com
17
How is polarization of light measured?
chemistry.stackexchange.com
12
Why is phenolphthalein at pH 10 non-planar?
chemistry.stackexchange.com
11
If the half-life of an isotope exceeds the age of the Universe, then how is it measured?
chemistry.stackexchange.com
11
What determines whether a step in a reaction is reversible?
chemistry.stackexchange.com
11
Most probable point for finding an electron in the 1s orbital of a Hydrogen atom
chemistry.stackexchange.com
9
Understanding the bond-line representation of glycine
chemistry.stackexchange.com
9
Naming Ibuprofen
chemistry.stackexchange.com
9
Etymology of "click chemistry"
chemistry.stackexchange.com
8
Why is the ortho isomer a major product in the nitration of toluene?
chemistry.stackexchange.com
8
Why are there 3N-6 degrees of freedom in molecules?
chemistry.stackexchange.com
8
Can resonance take place in between biphenyls?
chemistry.stackexchange.com
8
Visualizing atoms in XYZ file with colors representing partial charges
chemistry.stackexchange.com
7
How to correctly write "7 apples" according to the international system of units (SI)
chemistry.stackexchange.com
7
At equilibrium are the rates of the forward and backward reactions equal to zero?
chemistry.stackexchange.com
7
Why n-butanol is not used as a safer alternative to ethanol in the alcoholic beverages?
chemistry.stackexchange.com
7
Molecule alignment
chemistry.stackexchange.com
6
Is it 'Phenyl' or 'Phenol' that is used as a cleaning agent?
chemistry.stackexchange.com
6
Is cyclohexene an alicyclic or aromatic compound?
chemistry.stackexchange.com
6
How does a molecule search work by drawing in visual editor?
chemistry.stackexchange.com
6
Free API to view 2D representation of Molecules
chemistry.stackexchange.com
5
why is yield of a reaction negative?
chemistry.stackexchange.com
5
Quantitative expression for steric hindrance
chemistry.stackexchange.com
5
Is 1,2-dihydronaphthalene "partially aromatic"?
chemistry.stackexchange.com
5
Why is 2-pyridone so much more acidic than a regular amide?
chemistry.stackexchange.com
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