Network profile

Aug

Reputation

2,041

2k
1.7k
1.4k

2018
2019
2020
2021

Top tag

computational-chemistry

Next privilege

2,500 Rep.

Create tag synonyms

Badges

12

35

Newest

Popular Question

Next badge

0/1

Impact

0 posts edited

0 helpful flags

44 votes cast

11 Bookmarks

Votes Activity Newest Views Added

34

votes

4

answers

4k

views

DFT Functional Selection Criteria

computational-chemistry density-functional-theory

Dec 22 at 2:58 Tyberius 10.1k

27

votes

4

answers

1k

views

How do Quantum Software Packages Work?

quantum-chemistry software density-functional-theory

Apr 24 '15 at 14:43 M.A.R. 9,690

18

votes

1

answer

633

views

What is the relation between surface tension and initial molecular harmonic?

thermodynamics quantum-chemistry theoretical-chemistry

May 3 '15 at 22:13 Community♦ 1

16

votes

3

answers

2k

views

Are there any full worked examples of DFT calculations?

computational-chemistry theoretical-chemistry quantum-chemistry density-functional-theory

Aug 17 '17 at 6:50 user2267258 103

14

votes

3

answers

605

views

How to define custom force in quantum chemistry packages?

computational-chemistry theoretical-chemistry density-functional-theory

Apr 5 '19 at 15:40 andselisk♦ 32.1k

12

votes

2

answers

663

views

Why Acetone does not behave like its computational values?

quantum-chemistry computational-chemistry spectroscopy spectrophotometry

May 13 '15 at 13:25 hokru 179

9

votes

2

answers

2k

views

How to interpret orbital transition in TDDFT?

quantum-chemistry computational-chemistry spectroscopy td-dft

Feb 25 '16 at 10:49 I.Shamika 21

7

votes

1

answer

618

views

UV/Vis spectroscopy transition reference

organic-chemistry spectroscopy reference-request spectrophotometry

May 11 '15 at 20:37 Community♦ 1

5

votes

0

answers

59

views

Reference request for the number of solvents around a solute [closed]

solubility solutions reference-request solvents

May 5 '16 at 22:42 ringo 22.6k

3

votes

1

answer

669

views

How to interpret TD-DFT results for finding λmax and amplitude

quantum-chemistry computational-chemistry td-dft

May 15 '15 at 23:18 Community♦ 1

1

vote

2

answers

277

views

Cohesive Energy Density table request

aqueous-solution solubility solutions reference-request equation-of-state

Apr 1 '16 at 21:49 piotrekzz 61

Chemistry Stack Exchange works best with JavaScript enabled