Theoretical Chemistry: A Monster to Befriend

February 20, 2021 by anon

Theoretical chemistry aims to provide explanations for chemical observations and possibly pose prospective research questions for future experimental research. In today’s research scenario, the diverse interests involved within theoretical chemistry have become more observable. A few exciting research areas where theoretical chemistry plays a significant role are drug-discovery, protein-folding, astro-chemistry, protein-protein interactions, protein-DNA interactions, search for smart materials, energy storage materials, and light-controlled materials/molecules. Therefore, it could cater to a broad group of researchers with varied topical interests.

Solving a mathematical problem using the physical and chemical axioms lies at the heart of seeking theoretical explanations. Often, seeking an exact solution is difficult, or even impossible, due to the problem’s inherent complexities. For instance, describing the exact wavefunction (a mathematical representation of the atom/ molecule/ wave-particle) of an electron around the clamped nuclei becomes impossible for an atomic number of elements greater than one. Consider Helium, a classic textbook example, which is a three-body problem constituting the nucleus and a pair of electrons; as such, theoretical chemistry’s journey would have ended where the periodic table just began. As the electron is an elementary particle, a fundamental problem to be ameliorated with careful approximations is to obtain the wavefunction for an electron beyond the Hydrogen atom. A plethora of approximation schemes developed in the last century, allowing theoretical chemistry to learn, predict functional properties of thousands of molecules that range from predicting suitable materials for efficient solar cell batteries to unravelling biological interactions deep inside the biological cell. Many of these approximations, due to the nature of the governing equations forbid analytical solutions but have to be carried out numerically, requiring computational resources. Unfortunately, many of the approximation techniques available in the literature are not universal solutions to all theoretical chemistry problems. Thus, it requires one to understand the advantages and, more importantly, the limitations of the given approximation technique in deciding its (intelligent) application to a specific problem. There are quite a few computer programs available in theoretical chemistry that allow us to compute with minimal effort of programming. As the questions posed to theoretical chemistry are on an unprecedented increase in time, it is needless to stress on developers’ requirement (both in terms of theory and programming) in theoretical chemistry.

Although programs can be engineered efficiently to compute solutions optimally, they seldom understand the axioms of physical/chemical science, often making our calculation a ”Garbage In – Garbage Out” scheme. Thus, a rigorous understanding of the fundamental approximations is of paramount importance before computing solutions. I found it very hard to find a well-crafted yet affordable place for theoretical chemistry during my masters.

Theoretical Chemistry and Computational Chemistry (TCCM) is a master’s program with a scholarship sponsored by the Erasmus+ program of the European consortium. The relevant details such as detailed course structure, partner universities, requirements can be obtained from their website. The program, like any other Erasmus masters program, allows student exchanges among its partner institutes with mandatory summer schools bringing all the TCCM students of a given batch under one-roof for rigorous courses/ training on various fields of theoretical chemistry such as quantum chemistry, quantum dynamics, molecular dynamics, and quantum computing. Based on my interaction with the TCCM students at our research group at the University of Groningen, I learned that the program is carefully planned and caters to adequate resources to scan the breadth of theoretical chemistry briefly. I hope the program might benefit you or your friends, do spread the word!

Scholarship info

Guest post written by Sivasudhan Rathnachalam

Sivasudhan Rathnachalam, PhD (Theoretical/Computational Chemistry), Theoretical Chemistry Group,  University of Groningen, The Netherlands. I am interested in the excited-state dynamics of biomolecules. I enjoy Carnatic music and Coding besides my work. I hate dancing! You could ping me via email: 


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