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Matter Modeling

Enlightened

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First to answer and accepted with score of 10 or more. This badge can be awarded multiple times.

earned this badge 10 times.
Simulating autoionization of small molecules using DFT or AIMD
Awarded Mar 8 at 21:47
Convert reduced density matrix from M.O. to A.O. basis
Awarded Nov 25, 2022 at 16:40
Is it possible to calculate the pka value of different H atoms on one molecule?
Awarded Aug 30, 2022 at 16:40
Are density functionals distributive over densities?
Awarded Jul 4, 2022 at 13:32
Analytic gradient and hessian for B3LYP
Awarded May 2, 2022 at 17:36
Do we know for sure that all atomic and molecular wavefunctions decay exponentially as r goes to infinity?
Awarded Jan 25, 2022 at 14:25
Does the spin polarised DFT calculation mean broken time reversal symmetry?
Awarded Jul 28, 2021 at 6:36
Can the dehydrogenation energy be negative?
Awarded Jul 28, 2021 at 6:36
How do we know how much computational power is required for a particular calculation?
Awarded Jun 16, 2021 at 15:45
Choice of coordinate system for geometry optimization
Awarded May 24, 2021 at 19:32

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