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Tyberius

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quantum-chemistry

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Impact

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297 posts edited
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10,678 votes cast
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131 Bookmarks

Votes Activity Newest Views Added
59
votes
3
answers
6k
views

Why is it wrong to use the concept of hybridization for transition metal complexes?

bond coordination-compounds transition-metals hybridization
Sep 8 at 19:47 Mathew Mahindaratne 28k
59
votes
3
answers
15k
views

Why doesn't H₄O²⁺ exist?

ions stability
Apr 5 '19 at 11:44 Oscar Lanzi 28.5k
57
votes
2
answers
3k
views

Striking examples where Kohn-Sham orbitals clearly have no physical meaning

computational-chemistry orbitals density-functional-theory
Dec 14 '15 at 12:21 M.A.R. 9,730
49
votes
3
answers
3k
views

What happens to a radioactive carbon dioxide molecule when its carbon-14 atom decays?

radioactivity atmospheric-chemistry
May 10 '20 at 15:26 Mathew Mahindaratne 28k
43
votes
1
answer
10k
views

Why does sulfur, but not oxygen, catenate?

inorganic-chemistry bond allotropes
Nov 24 '16 at 19:46 Community♦ 1
42
votes
5
answers
8k
views

How can antibonding orbitals be more antibonding than bonding orbitals are bonding?

bond quantum-chemistry molecular-orbital-theory
Dec 27 '18 at 12:46 Tan Yong Boon 8,534
36
votes
1
answer
4k
views

Natural Bond Orbital analysis: Significance of stabilization energy determined by 2nd order perturbation

computational-chemistry orbitals theoretical-chemistry resonance intermolecular-forces
Oct 30 '19 at 6:49 Community♦ 1
34
votes
4
answers
4k
views

DFT Functional Selection Criteria

computational-chemistry density-functional-theory
Dec 22 at 2:58 Tyberius 10.1k
33
votes
1
answer
3k
views

Is there an energy cost associated with flipping the spin of an electron?

physical-chemistry computational-chemistry electronic-configuration quantum-chemistry
Jul 27 '17 at 19:01 Tyberius 10.1k
30
votes
1
answer
599
views

d-orbital splittings in WS2 monolayer

coordination-compounds transition-metals hybridization density-functional-theory crystal-field-theory
Jul 23 '18 at 13:20 Capo Pavel Mestre 391
28
votes
1
answer
3k
views

Suggest methods and basis sets for a variety of systems

computational-chemistry quantum-chemistry theoretical-chemistry density-functional-theory
Mar 17 '18 at 16:52 pentavalentcarbon 7,101
28
votes
5
answers
15k
views

Why are there only 7 types of unit cells and 14 types of Bravais lattices?

crystal-structure solid-state-chemistry
Aug 21 '19 at 19:47 Melanie Shebel♦ 6,263
27
votes
1
answer
1k
views

Are long oxygen molecules possible?

molecules
May 8 '19 at 9:33 Community♦ 1
26
votes
3
answers
2k
views

A comprehensive list of theoretical approximations that are used in computational chemistry

computational-chemistry theoretical-chemistry
Oct 17 '17 at 18:09 Community♦ 1
26
votes
2
answers
3k
views

How to find the second order perturbation to wave function?

physical-chemistry quantum-chemistry theoretical-chemistry
May 4 '16 at 4:44 Matt Champion 1
23
votes
1
answer
331
views

How dependent are computed charges using the quantum theory of atoms in molecules on the used level of theory?

quantum-chemistry computational-chemistry
Jun 4 '19 at 11:19 Martin - マーチン♦ 39.9k
22
votes
1
answer
3k
views

What is the mathematical basis behind the Jahn-Teller effect?

inorganic-chemistry physical-chemistry symmetry group-theory
Jul 18 '17 at 13:17 Raphael J.F. Berger 688
22
votes
1
answer
320
views

Mechanistic Explanation of Circular Dichroism

quantum-chemistry spectroscopy
Mar 11 at 0:16 David Jonsson 173
22
votes
5
answers
1k
views

Is it true that all of the physical laws and mathematics needed to describe chemistry are known?

theoretical-chemistry
Jul 12 at 9:59 Susi Lehtola 231
21
votes
1
answer
1k
views

How to think of solvated electrons?

solutions electrons metal optical-properties solvated-electrons
Jul 9 '19 at 13:24 William R. Ebenezer 2,414
21
votes
2
answers
6k
views

Shape of the P1/2 Orbital

orbitals relativistic
Sep 4 '16 at 11:07 Nicolau Saker Neto 24.6k
21
votes
2
answers
2k
views

Is there a simple way to get the circular dichroism of a molecule from its structure?

physical-chemistry chirality
Dec 24 '15 at 4:49 orthocresol♦ 57.5k
21
votes
2
answers
702
views

Why are lithides not known?

inorganic-chemistry metal stability
May 12 '19 at 12:04 Oscar Lanzi 28.5k
21
votes
2
answers
2k
views

How to calculate wavenumbers of normal modes from the eigenvalues of the Cartesian force constant matrix?

quantum-chemistry computational-chemistry
Feb 11 '18 at 12:11 hBy2Py 16.4k
20
votes
2
answers
2k
views

Is there a function to approximate atomic mass from the atomic number?

periodic-table periodic-trends
Jan 20 '17 at 22:31 R. Emery 101
20
votes
1
answer
562
views

What is occuring on the quantum level when a molecule rotates plane polarized light?

organic-chemistry quantum-chemistry
Oct 13 '17 at 19:31 Melanie Shebel♦ 6,263
19
votes
2
answers
256
views

What happens chemically to 5'-radiolabeled aqueous thyroxine (thyroid prohormone) when its I-131 undergoes beta+gamma decay?

organic-chemistry halides radioactivity noble-gases
Apr 16 '18 at 16:11 Nuclear Chemist 3,835
19
votes
3
answers
569
views

Do modern dispersion-corrected DFT methods give more accurate molecular geometries?

quantum-chemistry computational-chemistry reference-request density-functional-theory
Jul 9 at 18:32 Geoff Hutchison 25.4k
18
votes
5
answers
4k
views

Is it “common practice in Fourier transform spectroscopy to multiply the measured interferogram by an apodizing function”? If so, why?

ir-spectroscopy
Apr 2 '19 at 23:26 Community♦ 1
18
votes
1
answer
3k
views

What exactly is meant by 'multi-configurational' and 'multireference'?

quantum-chemistry computational-chemistry theoretical-chemistry multi-reference
Aug 21 '19 at 19:40 Melanie Shebel♦ 6,263
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