allow modeling and studying these phenomena are in most cases limited to ab initio
methods derived from the quantum mechanics formalism. For this reason, this
chapter was devoted to those methods and the first part of the chapter discussed the
basic assumptions of quantum mechanics formalism in the Schrödinger’s wave
mechanics version and the Density Functional Theory, together with the most
commonly used approximations allowing practical application of these theories in
theoretical studies on the structure and properties of various materials (molecules,
clusters as well as crystalline and amorphous solids). The most important approaches using quantum mechanics and DFT formalisms (both stationary and dynamical) to study the spectroscopic properties of materials were briefly described.
Typical practical problems encountered during such studies, resulting from the
complexity of the structure (chemical composition, local order, defect, number of
symmetrically non-equivalent atoms, etc.) and the most usual ways to solving them
were also presented.
It follows from the presented discussion that the rapid development of theoretical
methods and the simultaneous increase in the computing power of modern computers allowed for a significant increase of the role and importance of theoretical
modeling (the so-called in silico experiments) in the studies of the structure and
properties of various materials and currently, in many cases, such experiments are
carried out routinely, and their results serve to more effectively design new materials and modify existing ones. On the other hand, in many cases the computing
power of modern computers is still insufficient and there are a number of limitations
on the available theoretical tools, often critical, that prevent their practical application to the study of more complex systems and phenomena. Nevertheless, looking
back on the speed of development of the so-called computational chemistry and
computational physics, one can expect that theoretical modeling of an increasing
number of more and more complex physical systems and processes will be possible
in the coming years, and in silico experiments will play gradually more important
role in scientific research, becoming an irreplaceable tool not only supporting
experimental research but also becoming a key tool in the research process,
probably on an equal footing with experimental methods (as is already the case, in,
e.g., the search for new drugs).
References
1. Lambert JB, Mazzola EP (2018) Nuclear magnetic resonance spectroscopy: an introduction
to principles, applications, and experimental methods, 2nd edn. Wiley
2. Chan JCC (ed) (2012) Solid state NMR. Topics in current chemistry, vol 316.
Springer-Verlag, Berlin
3. Buhl M, van Mourik T (2011) NMR spectroscopy: quantumchemical calculations. WIREs
Comput Mol Sci 1:634–647
4. Shukla AK (ed) (2017) EMR/ESR/EPR spectroscopy for characterization of nanomaterials.
Advanced structured materials, vol 62. Springer, India
5. van Doorslaer S, Murphy DM (2012) EPR spectroscopy: applications in chemistry and
biology. Topics in current chemistry, vol 321. Springer, Berlin
42
A. Koleżyński
methods derived from the quantum mechanics formalism. For this reason, this
chapter was devoted to those methods and the first part of the chapter discussed the
basic assumptions of quantum mechanics formalism in the Schrödinger’s wave
mechanics version and the Density Functional Theory, together with the most
commonly used approximations allowing practical application of these theories in
theoretical studies on the structure and properties of various materials (molecules,
clusters as well as crystalline and amorphous solids). The most important approaches using quantum mechanics and DFT formalisms (both stationary and dynamical) to study the spectroscopic properties of materials were briefly described.
Typical practical problems encountered during such studies, resulting from the
complexity of the structure (chemical composition, local order, defect, number of
symmetrically non-equivalent atoms, etc.) and the most usual ways to solving them
were also presented.
It follows from the presented discussion that the rapid development of theoretical
methods and the simultaneous increase in the computing power of modern computers allowed for a significant increase of the role and importance of theoretical
modeling (the so-called in silico experiments) in the studies of the structure and
properties of various materials and currently, in many cases, such experiments are
carried out routinely, and their results serve to more effectively design new materials and modify existing ones. On the other hand, in many cases the computing
power of modern computers is still insufficient and there are a number of limitations
on the available theoretical tools, often critical, that prevent their practical application to the study of more complex systems and phenomena. Nevertheless, looking
back on the speed of development of the so-called computational chemistry and
computational physics, one can expect that theoretical modeling of an increasing
number of more and more complex physical systems and processes will be possible
in the coming years, and in silico experiments will play gradually more important
role in scientific research, becoming an irreplaceable tool not only supporting
experimental research but also becoming a key tool in the research process,
probably on an equal footing with experimental methods (as is already the case, in,
e.g., the search for new drugs).
References
1. Lambert JB, Mazzola EP (2018) Nuclear magnetic resonance spectroscopy: an introduction
to principles, applications, and experimental methods, 2nd edn. Wiley
2. Chan JCC (ed) (2012) Solid state NMR. Topics in current chemistry, vol 316.
Springer-Verlag, Berlin
3. Buhl M, van Mourik T (2011) NMR spectroscopy: quantumchemical calculations. WIREs
Comput Mol Sci 1:634–647
4. Shukla AK (ed) (2017) EMR/ESR/EPR spectroscopy for characterization of nanomaterials.
Advanced structured materials, vol 62. Springer, India
5. van Doorslaer S, Murphy DM (2012) EPR spectroscopy: applications in chemistry and
biology. Topics in current chemistry, vol 321. Springer, Berlin
42
A. Koleżyński