astha
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1 answers
11 votes
128 views
How can we make a mechanically unstable cubic system, stable
1 answers
10 votes
234 views
1 bookmarks
How to calculate the band structure of a protein molecule
2 answers
10 votes
368 views
2 bookmarks
How to perform charge analysis for a molecule
1 answers
9 votes
155 views
2 bookmarks
How reactivity of a organic molecule depends upon HOMO and LUMO
1 answers
9 votes
67 views
How to confirm whether a system is mott-insulator or not from DFT calculations?
2 answers
9 votes
100 views
1 bookmarks
How to analyze density of states?
1 answers
8 votes
130 views
How to design nanorod
1 answers
8 votes
103 views
1 bookmarks
If a molecule's theoretical formation energy is positive, can it still be synthesized?
1 answers
8 votes
81 views
How to calculate the volumetric energy density of a molecule?
1 answers
7 votes
248 views
Can the dehydrogenation energy be negative?
0 answers
6 votes
50 views
How to define ferrimagnetism in Quantum ESPRESSO
1 answers
6 votes
50 views
Need INCAR equivalent Quantum Espresso input file
0 answers
6 votes
49 views
1 bookmarks
How can I find primitive axis for any bulk or 2D (monolayer) material
1 answers
6 votes
133 views
Lattice vectors are misaligned and vacuum size is reduced, was my calculation successful
1 answers
5 votes
68 views
How to make ferro, feri and antiferro magnetic structure for QE
0 answers
5 votes
109 views
1 bookmarks
What is the relation between enthalpy, ionization potential, internal energy and HOMO/LUMO?
1 answers
5 votes
39 views
What is the Quantum ESPRESSO equivalent for VASP's k-mesh sampling resolution?
1 answers
4 votes
65 views
Optical properties without LOPTICS tag