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Chemistry
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permeakra
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inorganic-chemistry

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19 Favorites

Added Views Newest Activity Votes
25
votes
2
answers
1k
views

Equivalent of Szabo and Ostlund book for DFT

software density-functional-theory books basis-set
Nov 8 '18 at 6:15 Lorents 128
24
votes
1
answer
12k
views

Why doesn't the SeO2 oxidation of ketones stop at the hydroxyketone stage?

organic-chemistry reaction-mechanism redox
Sep 23 '17 at 16:56 orthocresol♦ 47.3k
21
votes
1
answer
705
views

How does the cyclopropyl group influence conjugation and aromaticity?

organic-chemistry resonance aromaticity
Aug 18 at 22:34 blu potatos 1,104
19
votes
4
answers
10k
views

Why is it that the least reactive metals are the best electrical conductors?

metal transition-metals metallurgy reactivity conductivity
Nov 9 '17 at 22:23 SAMPSON AYISI 1
15
votes
1
answer
757
views

Byproducts in Indigo Synthesis?

organic-chemistry experimental-chemistry solubility synthesis analytical-chemistry
Jul 21 '15 at 9:12 Martin - マーチン♦ 36.9k
15
votes
0
answers
271
views

f-electrons in chemistry of heavy transition metals

quantum-chemistry transition-metals reference-request
Oct 12 '16 at 19:47 ringo 21.8k
14
votes
1
answer
439
views

Old sample of sodium tetraphenylborate—why it is red?

solubility purification
May 12 '17 at 22:48 Melanie Shebel♦ 5,915
13
votes
1
answer
189
views

Ring opening of aziridinylmethyl and oxiranylmethyl radicals

organic-chemistry radicals heterocyclic-compounds regioselectivity
Dec 19 '17 at 21:50 Community♦ 1
13
votes
1
answer
691
views

Why does bond length decrease with increased basis set quality for SCF methods?

computational-chemistry theoretical-chemistry reference-request basis-set
Mar 7 '16 at 14:16 user1420303 1,792
11
votes
2
answers
408
views

Better functionals to work with transition metals

quantum-chemistry computational-chemistry theoretical-chemistry density-functional-theory
Oct 4 '15 at 7:09 Community♦ 1
8
votes
1
answer
4k
views

Regioselectivity in electrophilic aromatic substitution of benzofuran and indole

organic-chemistry heterocyclic-compounds regioselectivity
Aug 4 '18 at 13:58 orthocresol♦ 47.3k
8
votes
2
answers
904
views

Core cutoff radius and energy cutoff radius in pseudo potential DFT

computational-chemistry
Feb 2 '17 at 7:15 Paraquat 364
6
votes
3
answers
344
views

Why is time-dependent density-functional theory (TD-DFT) used to describe excited states? [closed]

quantum-chemistry
Dec 16 '16 at 14:09 pentavalentcarbon 6,659
6
votes
1
answer
676
views

Why does the local density approximation (LDA) overestimate atomization energy?

theoretical-chemistry density-functional-theory
Jun 28 '16 at 16:46 Wildcat 16.9k
6
votes
1
answer
2k
views

Why is enthalpy of atomization of Mn exceptionally low?

enthalpy transition-metals
Feb 23 '15 at 21:46 DavePhD 36.5k
5
votes
1
answer
247
views

Environmental Alkylating Agents

environmental-chemistry
Oct 24 '14 at 8:45 James Klim 56
4
votes
1
answer
2k
views

Grignard Reagent in THF vs in Diethyl ether

organic-chemistry reaction-mechanism organometallic-compounds grignard-reagent
Feb 22 at 15:59 SteffX 2,683
3
votes
1
answer
848
views

Triple Bond Character in Acyl Chlorides

orbitals carbonyl-compounds
Oct 16 '15 at 16:54 Community♦ 1
1
vote
2
answers
197
views

Why would there be differences in UV/Vis spectrum?

inorganic-chemistry spectroscopy coordination-compounds
Mar 15 '15 at 8:30 permeakra 19.1k
Chemistry
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