User Martin - マーチン - Chemistry Stack Exchange

5

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6

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9k

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Resources for learning Chemistry

Dec 15 at 17:59 Stanislav Bashkyrtsev 1,402

25

votes

2

answers

25k

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Carbocation stability order

organic-chemistry stability carbocation

Sep 22 at 13:40 harshul 1

1

vote

2

answers

99

views

rate of reaction and RDS

physical-chemistry kinetics

Aug 4 at 20:33 Zhe 15.9k

4

votes

2

answers

594

views

How to convert Gaussian input file .gjf to SMILES?

computational-chemistry molecular-structure

Feb 28 '20 at 21:53 Melanie Shebel♦ 6,223

1

vote

1

answer

42

views

How to manage complex equilibria when studying a mecanism?

equilibrium computational-chemistry

Jan 10 '20 at 18:24 PReiser 21

35

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

16

votes

1

answer

5k

views

Interpretation of TD-DFT results

quantum-chemistry spectroscopy density-functional-theory td-dft

Aug 17 '19 at 8:14 subhanjan majumder 1

6

votes

1

answer

17k

views

What are the magnetic quantum numbers for the three real p orbitals?

physical-chemistry orbitals

Jul 18 '19 at 7:18 Nabarun Chattaraj 1

7

votes

2

answers

696

views

Software or library for creating images of ball and stick models?

molecular-structure software

Jun 1 '19 at 11:28 Flux 291

108

votes

1

answer

5k

views

Is there a general consensus on the causes of the alpha-effect?

organic-chemistry thermodynamics kinetics theoretical-chemistry

May 31 '19 at 10:34 Community♦ 1

21

votes

3

answers

37k

views

What is the origin of the differences between the MO schemes of O₂ and N₂?

orbitals molecular-orbital-theory hybridization

Feb 6 '19 at 15:53 user74308 1

6

votes

1

answer

2k

views

Monoepoxidation of 1,2-dimethylcyclohexa-1,4-diene using m-CPBA

organic-chemistry organic-oxidation chemoselectivity

Oct 2 '18 at 0:34 orthocresol♦ 56.9k

11

votes

5

answers

1k

views

Visualizing atoms in XYZ file with colors representing partial charges

quantum-chemistry computational-chemistry theoretical-chemistry

Sep 19 '18 at 9:10 pH13 - Yet another Philipp 8,429

50

votes

2

answers

15k

views

Regioselectivity of acid-catalyzed ring-opening of epoxides

organic-chemistry reaction-mechanism erratum regioselectivity

Sep 2 '18 at 0:40 A.K. 11.5k

27

votes

1

answer

5k

views

Why is cyclooctateraene shaped like a “tub” rather than a “chair”?

organic-chemistry aromatic-compounds molecular-structure stability

Aug 17 '18 at 15:35 Divesh kumar singh 1

16

votes

1

answer

4k

views

Why is the 2-position of pyridine electron richer than the 4 position

computational-chemistry aromatic-compounds electronic-configuration heterocyclic-compounds

Jul 15 '18 at 17:12 Mr. I.U Jibreel 105

7

votes

0

answers

272

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Electron promotion in hybridisation: A misconception

electrons hybridization

Jun 30 '18 at 7:54 Gaurang Tandon 8,146

38

votes

4

answers

6k

views

What is resonance, and are resonance structures real?

resonance valence-bond-theory

Feb 8 '18 at 13:19 pentavalentcarbon 7,101

21

votes

2

answers

14k

views

Derivation of the Heisenberg uncertainty principle

physical-chemistry quantum-chemistry

Feb 6 '18 at 19:39 Tyberius 10.1k

20

votes

1

answer

533

views

What are modern approaches to describe and/or quantify aromaticity?

theoretical-chemistry reference-request aromaticity

Feb 1 '18 at 23:24 orthocresol♦ 56.9k

6

votes

1

answer

326

views

Is there a reliable way to determine if a chemical system is more suited to be calculated using a multireference method instead of DFT?

quantum-chemistry computational-chemistry density-functional-theory

Jan 26 '18 at 15:17 pH13 - Yet another Philipp 8,429

8

votes

2

answers

3k

views

H-NMR spectroscopy of [18]annulene

organic-chemistry aromatic-compounds nmr-spectroscopy

Dec 14 '17 at 1:22 user55119 10.5k

10

votes

2

answers

501

views

Any program for conformational searching for sugars?

computational-chemistry cheminformatics conformers

Oct 12 '17 at 16:58 Geoff Hutchison 25.2k

38

votes

3

answers

2k

views

Is Hexafluorocyclohexane the “Most Polar” Small Molecule?

organic-chemistry reference-request dipole

Sep 14 '17 at 10:03 Martin - マーチン♦ 39.8k

22

votes

3

answers

742

views

What is the isomer distribution in monosubstituted fluorobullvalene?

organic-chemistry nmr-spectroscopy reference-request

Aug 29 '17 at 19:45 ron 78.3k

5

votes

0

answers

432

views

Why does the keto tautomer of guanine have lower energy?

organic-chemistry aromatic-compounds carbonyl-compounds isomers dna-rna

Aug 21 '17 at 10:28 M.A.R. 9,690

18

votes

2

answers

1k

views

How to convert from spin orbitals to spatial orbitals in the Hartree-Fock approximation?

quantum-chemistry orbitals spin

Aug 7 '17 at 20:54 Tyberius 10.1k

14

votes

3

answers

2k

views

Portable library to render 2D structural formulas as vector graphics from SMILES or InChI

molecular-structure structural-formula cheminformatics

Aug 7 '17 at 15:59 pentavalentcarbon 7,101

36

votes

5

answers

11k

views

Generating neat orbitals/surfaces from molden/wfn-files

computational-chemistry software

Jul 26 '17 at 9:59 Martin - マーチン♦ 39.8k

18

votes

3

answers

4k

views

How to calculate molecular dipole moment from a known wavefunction?

quantum-chemistry computational-chemistry dipole

May 19 '17 at 15:33 Mithoron 4,160

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Resources for learning Chemistry

Carbocation stability order

rate of reaction and RDS

How to convert Gaussian input file .gjf to SMILES?

How to manage complex equilibria when studying a mecanism?

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

Interpretation of TD-DFT results

What are the magnetic quantum numbers for the three real p orbitals?

Software or library for creating images of ball and stick models?

Is there a general consensus on the causes of the alpha-effect?

What is the origin of the differences between the MO schemes of O₂ and N₂?

Monoepoxidation of 1,2-dimethylcyclohexa-1,4-diene using m-CPBA

Visualizing atoms in XYZ file with colors representing partial charges

Regioselectivity of acid-catalyzed ring-opening of epoxides

Why is cyclooctateraene shaped like a “tub” rather than a “chair”?

Why is the 2-position of pyridine electron richer than the 4 position

Electron promotion in hybridisation: A misconception

What is resonance, and are resonance structures real?

Derivation of the Heisenberg uncertainty principle

What are modern approaches to describe and/or quantify aromaticity?

Is there a reliable way to determine if a chemical system is more suited to be calculated using a multireference method instead of DFT?

H-NMR spectroscopy of [18]annulene

Any program for conformational searching for sugars?

Is Hexafluorocyclohexane the “Most Polar” Small Molecule?

What is the isomer distribution in monosubstituted fluorobullvalene?

Why does the keto tautomer of guanine have lower energy?

How to convert from spin orbitals to spatial orbitals in the Hartree-Fock approximation?

Portable library to render 2D structural formulas as vector graphics from SMILES or InChI

Generating neat orbitals/surfaces from molden/wfn-files

How to calculate molecular dipole moment from a known wavefunction?