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Matter Modeling

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First bounty you offer on your own question.
Awarded 85 times.
Is the dynamics of a peptide molecule Markovian?
Awarded Mar 9, 2021 at 23:18
What are the recent developments of GW@BSE to simulate the excited properties of materials?
Awarded Feb 27, 2021 at 0:17
What is the source of error in this mBJ-LDA calculation?
Awarded Feb 15, 2021 at 20:42
PT-symmetry leading to spin-degenerate band structures
Awarded Jan 8, 2021 at 23:10
Periodic polarizable QM/MM embedding [closed]
Awarded Dec 16, 2020 at 22:16
Energy cut-off value for conformer calculations
Awarded Dec 13, 2020 at 16:57
How to convert lab frame quaternions and plane normal to misorientation quaternion and crystal plane normal for grain boundaries?
Awarded Nov 11, 2020 at 9:25
Energy decomposition analysis (EDA) at transition state
Awarded Nov 9, 2020 at 20:26
How to apply solvent model in Quantum ESPRESSO?
Awarded Nov 6, 2020 at 11:52
Is there any way to simulate the Polarization vs Electric Field loop of BaTiO3 using Quantum ESPRESSO? [closed]
Awarded Sep 29, 2020 at 20:37
Predicting magnetic moment of a metal complex computationally
Awarded Sep 24, 2020 at 10:58
Permissible amount of forces on ions in a relaxed structure
Awarded Aug 18, 2020 at 19:52
What are the other matrix elements in singlet symmetry-adapted CISD?
Awarded Aug 17, 2020 at 19:12
What progress has been made in modelling photocatalytic reactions on semiconductor surfaces?
Awarded Jul 27, 2020 at 20:05
What are the types of DFT?
Awarded Jul 16, 2020 at 19:33
Justification for use of Screened Functionals
Awarded Jul 14, 2020 at 18:16
Alternatives to VEDA 4 vibrational energy distribution analysis software?
Awarded Jun 25, 2020 at 22:47
How to optimize zinc oxide bulk structure at certain pressure with LAMMPS
Awarded Jun 8, 2020 at 8:11
How the projected density of states is built
Awarded Jun 2, 2020 at 21:16
Is LDA better than GGA for elastic constants?
Awarded May 23, 2020 at 3:30
How to model a random distribution of molecules attached to a surface?
Awarded May 15, 2020 at 13:25
What are examples of materials that closely correspond to the Heisenberg model?
Awarded May 14, 2020 at 4:18
In DFT, while studying a system using different exchange-correlation functional approximations, are we expected to check convergence for each method?
Awarded May 11, 2020 at 3:42
In molecular mechanics, how are van der Waals forces modelled?
Awarded May 6, 2020 at 13:21
How are continued fractions related to quantum materials?
Awarded May 5, 2020 at 6:35
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