Questions tagged [reference-request]

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

6 questions with no upvoted or accepted answers
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References related to the molecular distance geometry problem (estimating true distances based on noisy distances)

One aspect of the molecular distance geometry problem (MDGP) described in this PDF, can be written as follows: "Given observations of noisy distances between atoms in a molecule, estimate the ...
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What are some examples where TD-DFT was successful and where it fell short in describing photophysical or photochemical processes?

Time-dependent Density Functional Theory has been around for quite a while now, seeing Density-Functional Theory for Time-Dependent Systems, and so it has been developed extensively, implemented in ...
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Orbital-free DFT and Density Functional Tight-Binding: Comparison

There are many flavors of DFT that are alternative or go beyond the formulation of Kohn and Sham (KS-DFT). Some of these are based on approximations that sacrifice accuracy when compared to KS-DFT, ...
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Large compound/material dataset with physical and chemical properties?

I'm looking for a fairly large (>100k) dataset of chemical compounds (and materials) that also has physical and chemical properties (such as boiling point, conductivity, solubility, etc.). I've ...
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Is it necessary to terminate the surface ions in a quantum dot?

I was trying to study quantum dots of ZnO. But I'm pretty new to creating and passivating 0-dimensional particles. Is it always necessary to passivate the free surface of the quantum dot? Regarding ...
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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 ...