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astha
  • Member for 4 years
  • Last seen more than 1 year ago
  • India
11 votes
1 answer
2k views

How reactivity of a organic molecule depends upon HOMO and LUMO

10 votes
2 answers
1k views

How to perform charge analysis for a molecule

10 votes
2 answers
991 views

How to calculate temperature dependent phonon band structure in VASP

4 votes
1 answer
607 views

Optical properties without LOPTICS tag

8 votes
1 answer
465 views

How to calculate the volumetric energy density of a molecule?

8 votes
1 answer
458 views

Need INCAR equivalent Quantum Espresso input file

8 votes
1 answer
441 views

If a molecule's theoretical formation energy is positive, can it still be synthesized?

9 votes
1 answer
376 views

How to calculate the band structure of a protein molecule

7 votes
1 answer
269 views

Can the dehydrogenation energy be negative?

9 votes
1 answer
268 views

How to confirm whether a system is mott-insulator or not from DFT calculations?

6 votes
1 answer
264 views

Lattice vectors are misaligned and vacuum size is reduced, was my calculation successful

9 votes
2 answers
264 views

How to analyze density of states?

6 votes
0 answers
256 views

How to define ferrimagnetism in Quantum ESPRESSO [closed]

5 votes
1 answer
197 views

How to make ferro, feri and antiferro magnetic structure for QE

11 votes
1 answer
182 views

How can we make a mechanically unstable cubic system, stable

8 votes
1 answer
154 views

How to design nanorod

6 votes
0 answers
152 views

How can I find primitive axis for any bulk or 2D (monolayer) material [closed]

5 votes
0 answers
135 views

What is the relation between enthalpy, ionization potential, internal energy and HOMO/LUMO? [closed]

5 votes
1 answer
86 views

What is the Quantum ESPRESSO equivalent for VASP's k-mesh sampling resolution?