User jezzo

13 votes

What exactly is temperature?

answered Mar 20, 2020 at 9:53

10 votes

Accepted

Why is the molar entropy of hexane lower than that of butane?

answered Jul 30, 2020 at 14:21

8 votes

Accepted

Why is the carbon monoxide triple bond stronger than the nitrogen-nitrogen triple bond?

answered Mar 21, 2020 at 15:58

7 votes

Accepted

Why is the rate of reaction calculated as d[A]/dt?

answered Mar 8, 2019 at 23:02

7 votes

Software recommendations for overlaying molecular structures

answered Mar 11, 2020 at 15:43

6 votes

Accepted

On the spin-adaptation of 2nd order Møller-Plesset perturbation theory

answered Aug 24, 2020 at 21:15

5 votes

Why aren't the Anton computers used more widely?

answered Mar 9, 2020 at 18:00

5 votes

Calculate pKa for lipids

answered Mar 6, 2019 at 19:17

5 votes

Linear Combination of Atomic Orbitals

answered Mar 7, 2019 at 20:00

4 votes

For bond dissociation energies (BDEs) of double and triple bonds, is number shown in tables for that second or third bond? Or all of them?

answered Mar 10, 2020 at 14:58

4 votes

Generating electron density from protein coordinate (PDB)

answered Mar 18, 2020 at 2:28

4 votes

Accepted

What is the relationship between dipole moment and solubility?

answered Apr 11, 2020 at 20:29

4 votes

Computing energy of Gaussian basis set

answered Apr 15, 2020 at 18:16

3 votes

High-temperature DFT

answered May 27, 2020 at 17:04

3 votes

Do quantum particles have mass?

answered May 28, 2020 at 14:13

2 votes

Which of the following would be an example of something that is quantized?

answered May 30, 2020 at 16:24

2 votes

Accepted

Existence of Hartree–Fock limit

answered Jul 5, 2020 at 17:05

2 votes

Accepted

Quantum mechanics electron probability

answered Jul 27, 2020 at 14:50

2 votes

Accepted

Order of filling electrons in Jahn-Teller energy diagram

answered Apr 17, 2020 at 17:04

2 votes

Why does orbital optimization remove spin contamination?

answered Apr 17, 2020 at 17:16

2 votes

Accepted

How can I calculate Kp given Gibb's free energy?

answered Mar 19, 2020 at 20:33

2 votes

Accepted

Intermolecular Forces of Attraction

answered Mar 12, 2020 at 14:43

1 vote

Which mechanism should a reaction between the cyclopentylmethanol and the HBr should follow?

answered Mar 12, 2020 at 15:38

1 vote

Accepted

Heat transfer to an ideal gas

answered Mar 17, 2020 at 19:03

1 vote

Non-trivial cases where the frozen core approximation is bad?

answered Mar 9, 2020 at 17:33

1 vote

Equilibrium: Effect of change in composition and value of Kp, Kc on changing pressure

answered Mar 12, 2020 at 0:11

1 vote

Accepted

Lanthanoid Contraction

answered Mar 6, 2019 at 19:36

1 vote

Molecular dynamics after modeling a protein loop. Necessary?

answered Mar 9, 2020 at 18:10

1 vote

Accepted

Feasibility of a Reaction

answered Jul 27, 2020 at 15:54

1 vote

Imposing particle number subspace on second quantized Hamiltonians

answered Mar 20, 2020 at 13:29

Stack Exchange Network

33 Answers

What exactly is temperature?

Why is the molar entropy of hexane lower than that of butane?

Why is the carbon monoxide triple bond stronger than the nitrogen-nitrogen triple bond?

Why is the rate of reaction calculated as d[A]/dt?

Software recommendations for overlaying molecular structures

On the spin-adaptation of 2nd order Møller-Plesset perturbation theory

Why aren't the Anton computers used more widely?

Calculate pKa for lipids

Linear Combination of Atomic Orbitals

For bond dissociation energies (BDEs) of double and triple bonds, is number shown in tables for that second or third bond? Or all of them?

Generating electron density from protein coordinate (PDB)

What is the relationship between dipole moment and solubility?

Computing energy of Gaussian basis set

High-temperature DFT

Do quantum particles have mass?

Which of the following would be an example of something that is quantized?

Existence of Hartree–Fock limit

Quantum mechanics electron probability

Order of filling electrons in Jahn-Teller energy diagram

Why does orbital optimization remove spin contamination?

How can I calculate Kp given Gibb's free energy?

Intermolecular Forces of Attraction

Which mechanism should a reaction between the cyclopentylmethanol and the HBr should follow?

Heat transfer to an ideal gas

Non-trivial cases where the frozen core approximation is bad?

Equilibrium: Effect of change in composition and value of Kp, Kc on changing pressure

Lanthanoid Contraction

Molecular dynamics after modeling a protein loop. Necessary?

Feasibility of a Reaction

Imposing particle number subspace on second quantized Hamiltonians