halcyon
  • Member for 8 years, 2 months
  • Last seen more than 1 year ago
1 answers
28 votes
3k views
23 bookmarks
Suggest methods and basis sets for a variety of systems
3 answers
27 votes
2k views
21 bookmarks
A comprehensive list of theoretical approximations that are used in computational chemistry
2 answers
26 votes
1k views
9 bookmarks
Equivalent of Szabo and Ostlund book for DFT
1 answers
23 votes
34k views
20 bookmarks
What's the difference between PBE and B3LYP methods?
1 answers
13 votes
577 views
9 bookmarks
Is HF the only method for trying to solve the many-electron Schrödinger equation?
4 answers
8 votes
124k views
5 bookmarks
How do you explain pKa to non-professional?
3 answers
7 votes
1k views
2 bookmarks
Does symmetry lower the energy of molecules?
1 answers
6 votes
225 views
4 bookmarks
Are there other Density Functional Theories other than Kohn Sham DFT?
0 answers
6 votes
383 views
3 bookmarks
Workflow for many-molecule/many-conformer calculations in Spartan, GAMESS, AND Gaussian
1 answers
5 votes
4k views
2 bookmarks
Why is Hessian Matrix called 'force-constant' matrix?
2 answers
4 votes
2k views
1 bookmarks
Why are there no hydrogen atoms in the crystal structure of a biomolecule?
1 answers
2 votes
204 views
2 bookmarks
How do the pKa and pH indicate to the proper environment of protonation?
1 answers
1 votes
12k views
3 bookmarks
Visual explanation between Molecule vs Compound vs Element vs Atom vs Substance?