The Nobel history of computational chemistry. A personal perspective

This article presents a personal view of selected Nobel Prizes in Chemistry. It is neither a comprehensive account of the science for which the Prizes were awarded, nor does it offer complete biographies of a remarkable group of scientists. It attempts to show the links between the prizes and chronicles the author's contacts with leading scientists over a span of almost six decades. I have used the official website of the Nobel Prizes1 as my primary source of information and Wikipedia2 as the secondary source. In a few cases, I have obtained information from reliable sources such as the Biographical Memoirs of the Fellows of the Royal Society.3 I cannot provide references for my personal reminiscences. Some momentous discoveries and innovations can be connected to a particular moment in the history of humankind, whereas the emergence of other fields of human endeavor cannot be placed in time, nor associated with one individual or society. Computational chemistry is a prime example of the latter. It did not begin with one eureka moment, nor with a group of researchers, but rather evolved over several decades due to a myriad of factors, the two principal ones being scientific advances and technological innovations. Experimental chemistry is primarily associated with the synthesis of molecules and materials or with reproducible measurements of observable properties, including the identification and quantification of chemical species. The fundamental basis of experimental chemistry was established in the 18th century by Antoine-Laurent de Lavoisier who was the first known person to record careful quantitative observations. The subsequent application of the scientific method over the next 250 years led to a remarkable list of achievements and established chemistry as a mature discipline. Given its relationship with the other natural sciences, chemistry is justifiably referred to as the central science. Many chemical reactions have been known since antiquity; combustion and fermentation are classic examples. The earliest attempts to explain chemical phenomena lacked scientific rigor. A well-known example attributed to ancient Greek philosophers was the supposition that all substances are composed of four basic elements (fire, water, air, and earth). Attempts by philosophers in many societies to explain natural phenomena in terms of Empedocles' four-element theory eventually gave way to the atomic theory, introduced by John Dalton in 1808 and firmly established by the experiments of Ernest Rutherford in 1911. The primary objective of theoretical and computational chemistry is to explain chemical phenomena involving atoms, molecules, and materials and to make predictions about the properties and transformations of matter. Theoretical and computational chemistry are inextricably linked, with the former providing a rigorous theoretical framework, while the latter uses computers to apply the methods of theoretical chemistry to a broad range of topics in chemistry. A historical account of the development of computational chemistry must by necessity include a summary of the major milestones in the history of theoretical chemistry. As noted previously, computational chemistry was a natural outgrowth of theoretical chemistry because of the rapid development of computers. Initially, the capabilities of computational chemistry were very modest, but by the end of the 20th century computational chemistry was established as one of the principal areas of chemistry. The evolution of computational chemistry resulted from a combination of advances in theoretical methods, the development of powerful algorithms and software, and innovations in computer technology. A history of the development of computational chemistry could be written from many perspectives. For example, it could trace the history of electronic structure calculations on atoms, molecules, and materials from about 1925 with the advent of quantum mechanics to the present. 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