Questions tagged [reference-request]

This tag is for questions looking for a single specific, or a small number of (citable) references.

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10 votes
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Large dataset with conductivities of materials and chemical compounds?

I'm looking for a fairly large (>100k) dataset of chemical compounds (and materials) that has conductivities. I've looked at PubMed, but couldn't find conductivities. I would ideally like to avoid ...
8 votes
0 answers
77 views

What are some recent significant developments/studies in theoretical nonlinear chemical dynamics?

During my undergraduate studies, I was introduced to oscillatory and nonlinear reactions, which are essentially chemical reactions oscillating far away from equilibrium conditions - A very visual ...
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8 votes
0 answers
47 views

The effect of different mediums on the molecular orbital energies

I want to study the effect of different mediums, gas and various solvents, on the energy of the 10th highest molecular orbital of multiple quinones, which I obtained by a Gaussian software calculation....
  • 517
7 votes
0 answers
97 views

What is the best cell shape to calculate the energy of a free atom with a periodic DFT code (VASP)?

I want to study the adsorption energies of many different atoms to some surfaces. For that, I need to calculate the energies of free atoms (adsorbates) in a vacuum. I understand that I am supposed to ...
6 votes
0 answers
81 views

Is there a system of multiple interacting quantum particles for which density can be obtained analytically?

I know that it is impossible for real electrons and nuclei. In the Kohn and Sham approach, a system of interacting electrons is approximated by a system of non-interacting Kohn-Sham particles in an ...
6 votes
0 answers
91 views

DFT+U for RPA Ground State

For RPA calculations in VASP, a four step process can be utilized where the first step is to compute the occupied orbitals at either the GGA or hybrid GGA level. I am curious with materials that are ...
6 votes
0 answers
55 views

References for Electrostatics Calculations Used in Molecular Dynamics

I'm looking for classic references that describe the usual electrostatic contributions which have to be calculated in molecular dynamics simulations. I find it very hard to apprehend what different ...
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5 votes
0 answers
44 views

Good books about green's function method

I am trying to learn to do Green's function calculations. Are there any good introductory books about the Green's function method?
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4 votes
0 answers
29 views

Repository of Common Surfaces

Are there any repositories of crystal surfaces? Due to orientation / termination of surfaces, occasionally it is non-trivial to decide how exactly to cut a surface for things such as oxides. I ...
4 votes
0 answers
50 views

Recommendation for some papers on simulation of metallic metal

I want to simulate the collision between two gas giants, the inner layer of gas giant contains the layer of metallic hydrogen and a solid core, if two gas giants collide then the abrubt variation of ...
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3 votes
0 answers
55 views

Can you recommend a molecular modeling book targeted at polymers or biomolecules that supplies programming examples?

I know one book - Molecular Simulation of Fluids Theory, Algorithms, and Object-Orientation; Richard J. Sadus. This book supplies source code. However, it is not targeted at polymers or biomolecules....
2 votes
0 answers
45 views

What do we simulate with molecular simulation of proteins?

I know some: Secondary structure prediction Tertiary structure prediction protein-surface interaction test protein-protein interaction test protein-ligand binding test What else do we simulate? ...
1 vote
0 answers
53 views

Papers on matching the simulation results (Exact diagonalization or Dmrg Method ) with corresponding experiment results on Low dimensional magnetism

I am looking for research papers on low dimensional magnetism, in which simulation results done by Exact-Diagonalisation or DMRG method have been compared with experimental results. I will be very ...
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1 vote
0 answers
39 views

Interlink among different length scales of simulation and modelling techniques

I found this figure: In the following paper: A Review on Multiscale Modelling and Simulation for Polymer Nanocomposites However, I am skeptical about its correctness, as this paper is not peer-...