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19 Favorites

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Equivalent of Szabo and Ostlund book for DFT

Nov 8 '18 at 6:15 Lorents 128

votes

answer

13k

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♦ 48.5k

votes

answer

751

views

How does the cyclopropyl group influence conjugation and aromaticity?

organic-chemistry resonance aromaticity

Aug 18 at 22:34 blu potatos 1,114

votes

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

votes

answer

773

views

Byproducts in Indigo Synthesis?

organic-chemistry experimental-chemistry solubility synthesis analytical-chemistry

Jul 21 '15 at 9:12 Martin - マーチン♦ 37.4k

votes

answers

278

views

f-electrons in chemistry of heavy transition metals

quantum-chemistry transition-metals reference-request

Oct 12 '16 at 19:47 ringo 21.9k

votes

answer

439

views

Old sample of sodium tetraphenylborate—why it is red?

solubility purification

May 12 '17 at 22:48 Melanie Shebel♦ 5,953

votes

answer

195

views

Ring opening of aziridinylmethyl and oxiranylmethyl radicals

organic-chemistry radicals heterocyclic-compounds regioselectivity

Dec 19 '17 at 21:50 Community♦ 1

votes

answer

720

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 1,827

votes

answers

414

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

votes

answer

views

Regioselectivity in electrophilic aromatic substitution of benzofuran and indole

organic-chemistry heterocyclic-compounds regioselectivity

Aug 4 '18 at 13:58 orthocresol♦ 48.5k

votes

answers

936

views

Core cutoff radius and energy cutoff radius in pseudo potential DFT

computational-chemistry

Feb 2 '17 at 7:15 Paraquat 364

votes

answers

370

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 6,719

votes

answer

705

views

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

theoretical-chemistry density-functional-theory

Jun 28 '16 at 16:46 Wildcat 17.1k

votes

answer

views

Why is enthalpy of atomization of Mn exceptionally low?

enthalpy transition-metals

Feb 23 '15 at 21:46 DavePhD 36.7k

votes

answer

250

views

Environmental Alkylating Agents

environmental-chemistry

Oct 24 '14 at 8:45 James Klim 56

votes

answer

views

Grignard Reagent in THF vs in Diethyl ether

organic-chemistry reaction-mechanism organometallic-compounds grignard-reagent

Feb 22 '19 at 15:59 SteffX 2,673

votes

answer

862

views

Triple Bond Character in Acyl Chlorides

orbitals carbonyl-compounds

Oct 16 '15 at 16:54 Community♦ 1

vote

answers

197

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Why would there be differences in UV/Vis spectrum?

inorganic-chemistry spectroscopy coordination-compounds

Mar 15 '15 at 8:30 permeakra 19.2k

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Equivalent of Szabo and Ostlund book for DFT

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

How does the cyclopropyl group influence conjugation and aromaticity?

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

Byproducts in Indigo Synthesis?

f-electrons in chemistry of heavy transition metals

Old sample of sodium tetraphenylborate—why it is red?

Ring opening of aziridinylmethyl and oxiranylmethyl radicals

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

Better functionals to work with transition metals

Regioselectivity in electrophilic aromatic substitution of benzofuran and indole

Core cutoff radius and energy cutoff radius in pseudo potential DFT

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

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

Why is enthalpy of atomization of Mn exceptionally low?

Environmental Alkylating Agents

Grignard Reagent in THF vs in Diethyl ether

Triple Bond Character in Acyl Chlorides

Why would there be differences in UV/Vis spectrum?