Authors: Russell J. Boyd
Source: Journal of Computational Chemistry (article, 2024-05-03)
Field: Chemistry — Physical and Theoretical Chemistry

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. Such an account a of many and be a that could to several such a historical record be because it not include and one example, reactions cannot be by electronic structure calculations The in article is to the history of computational chemistry from the of the Nobel Prizes that advances in theoretical and computational chemistry or achievements that a theoretical on the Nobel Prizes in that are to the development of computational chemistry the Nobel Prizes in which have a with computational and theoretical chemistry. and The first Nobel in was in to of the by the of the of chemical and in the and between that are by a that the to but not the of the earliest on the of chemical reactions and to of the of molecules, including the of the and the relationship between and the of an it be noted that in a century the of the Nobel In view of theoretical and and other topics in been referred to as a leading theoretical of is to be one of the of chemistry. established in was in in and in in was a the of for in to the of for the years of remarkable A in for earliest was on but to many fundamental topics in which led to the that were by the first Nobel in and many other major The Nobel in and the one to an in theoretical was to of the to the of chemistry by theory of In the it that is a between chemical and but the of the relationship were is in chemical and in a theory that is in water, it with and with atoms, by many years the to was in and in in on many of the for which including the Nobel did not and it to several leading including who were to the of to to to but an and to It is to that on theory of the of and for the in the in which introduced the of the a that must be molecules The well-known the which a in terms of the and The Nobel in was to to of structure on and on the of and in first major in introduced the of the moment of molecules such as and have and are to be whereas molecules such as and have which to which are in on many including the theory which was an of theory of in was in in and in in in and to in for a on the of in as of Theoretical in and to as of and of in and in to the the in Chemistry. was very in the of in chemistry and and for the of In the Nobel in the of the chemical and its application to the of the structure of The was not for a but rather many to the theory of the chemical and the of is to be a of quantum chemistry and two fields in the was in in and in in the of in a which to years with and in the of quantum a very in to as an and in the Nobel in the between and is the person to have two Nobel the of being one of two to to the Nobel in two the other being who the Nobel in and Nobel in Chemistry. to electronic structure calculations in the of quantum mechanics to chemistry. The two methods are known as theory and The Nobel in that the which is on the of the by John a major in The was in by and a method to the of molecules by to that over the was the Nobel in fundamental chemical and the electronic structure of molecules by the The first was in on the by Many other to the development of the and was in in and in in from the of in and two years as a in with many of the of quantum several of the Nobel with de and two years to the of in and for the of and were very was as a and a very that with a Nobel the of on the other was not a was a chemical and The of article the to in the in It was my first as an the of gave a on the structure of to an the and an for to an of in the of was the time, I and which to my in chemistry and eventually an A few years as a I was and that of It that many Nobel few of and The Nobel in was to the of the which are fundamental for the of the first complete of of by relationship with in the in and in an in A few years the theory by for the of was in in and in in of the other Nobel in was in chemistry as a lacked a for and as a and were not an in one from in theoretical chemistry. was very the of Theoretical from to in the Nobel in to the of electronic structure and of molecules, the of the Nobel to of the Royal of that is to be the and in is the for such It is in the of that a in way can be the of a of of A noted that the that have such a were the in and in was primarily known for in several theoretical In I to that I used for the first two of my with was in in and in in was in and and with and the of and and in the introduced a that with from in years the of and the of the of in and for the of remarkable many including the and which were for all and many theoretical As a very I to my in to for the and of my one and was about of the in on In I the of a theoretical I a on a in with about was the The Nobel in was to fundamental theoretical and in the chemistry of the on the fundamental properties of and is associated with many achievements including the which is a to the of introduced the of and a method to the of the on the of introduced the of the which is to the was in in and in in as did about years in the including from in and did not in was the first Nobel in article to a of in to was by an from to a a in years to in and for the of the Nobel in on the of of chemical of and to and due to fundamental in a whereas in the two are connected used and calculations to the of and to explain to other The of been used to chemical with and In a Nobel can be as a of the of the of the chemical by of led to on the structure and of was in in and in in in and the of on a in on in chemistry and in with a in chemistry. in an in as a but the of to chemistry in the of the of in and to in in other in were and as a I the of in to to the was the to the in of the and of the of Chemistry. I was my group the and I was by the of a with a and to my The Nobel in was to to the theory of It was the Nobel in for major advances in the of science the and chemical of in was on that a is to to that are from introduced the of which can in with whereas such as and can as The of led to discoveries and including the of phenomena in was in in a few the and in in with the in for a few years as in and chemistry and the of and the of a in in and in chemistry in was in primarily and in the the of and the the of to was to could and it is not that the a the the in was the by the It is to that not been to the as of many scientists who the of For example, the of and are to well-known and The Nobel Prizes were to as were all the other Nobel Prizes in to The terms of for the Prizes to be by a of In of the Prizes in the few decades have been by two or scientists. and the Nobel in the of chemical and were for fundamental to the of molecules, and advances in quantum mechanics and experimental to for the chemical of molecules, such as reactions in chemistry. theory did not but with Nobel in discoveries were the theory of the of which the including the of many chemical the properties of and reactions whereas not because are by were explain reactions was in in and in in was the first person of to the Nobel in As an was very in quantum the was in the of in the of on basic of in the synthesis of which led to on the theoretical of in the of chemical of were all in the and as a was with was a from to was primarily an experimental in the years but a of in in the of chemistry in a between the and the chemical of about on the theory of chemical reactions for which many including the Nobel in For of the the basis of many theoretical and experimental in Nobel in the of were to and the of the of from to to a which noted that not of the as written on the was not a remarkable but a for in my I an of but I an to from by the I in on a by former and the time, I was that I was not to my with the of the of theoretical chemistry. was in in and many years in the and a and of the in and for to be in the of a for the of the was in by the in and the to the from while as a but the of the of and the and to chemistry. in and in as the first of and as a in and as an with while in a in the of Fellows from to In the of about which led to an and the of the in the of in and as the I in in to be a the on Theoretical Chemistry. The was with of to from the and of were to a group of with and as two was one of many I have over the years in the and other including in of the were In with the on Theoretical in in the to have the by and the I the to be who was very to to the which is about the of In Nobel noted that almost to history and it is not that a on a historical in science. with the was in gave the the of the of Theoretical and Computational in A and not in many including the of was the Nobel in to the theory of reactions in chemical Many chemical reactions the of one or from one or to include the reactions in of the of and many It is not an to that reactions are the basic chemical reactions and that are the basis of by and by in the of the molecules and the that the of an in can be from the in the of the A of theory is the of and its on the of the the of and the was in in and was the as a by who years that that of on the of the of from in and the the of in to chemical time, to an in theoretical chemistry and that a were theoretical in the and to six theoretical in the the of a of in theoretical chemistry. to being a theoretical was a few a particular of known as a in many years the of and the of to of in and for the of remarkable in by a in The Nobel in was to and John was development of and development of computational methods in quantum The noted that have in methods that can be used for theoretical of the properties of molecules and the chemical in which are In the and to computers to apply quantum mechanics to chemical which is the objective of quantum chemistry. to it was that the application of quantum mechanics to the and properties of molecules a quantum of individual that it was to the of in which is the basis of to the in John to on a many years The group many innovations to the and the development of methods in quantum chemistry. advances were in a which used in the basis The first known as in many on in because of an of the have been many subsequent of the for electronic structure calculations on theory was for the first in a known as was in in and in in the Nobel the of noted that very for years as a the which and other was to the and to in in a in The which to and the of As a was not to the chemistry and to and and in in from on the and the of and the of of the for Theoretical in the of for the of John was in 1925 in the and in in the principal in and the from a and as a the of a to the was not to the in In in the which a two by by and the by was to many and many of were in the of that were of the on a was to that is a for the of of the first of to in in the of John for a to the in to in in was in the with one to with the the to in was the of I the to in the for in of the the of a in of who an in the of a about a a of a on the that the to be very and that the was in the of the with about offer the to to the that it be to the from the other that the be the rather the The for the and to the a by a with a of the It was a with the the and individual by the the that to offer to a the in of was as a for the of the end of my a very to and to be with my I for a the the were an of the many in I that I was a for and that the to and for being of the as being a and a with a in was was for to of an a the from which on to a I first John in the of its chemistry in As one of the I was to several including of the I it as an to a theoretical chemistry my of I to to a which was to a first for the was John I must that I was very my because I that of very to I could offer the for a I was very with and as I explain in a it about the that I years The of the a on the A was to my group about a the and I a to a an record and a on calculations on The written to several theoretical in to as an to the that in in to on as a and was for an to in an with I was the first to to and that could be an in my in I John and on the development and of in theory were in the of the Nobel in Chemistry. years of a in and known and theoretical In to as the in Computational a in of John in in The was of Chemistry. In that the in that be an that John was the of the Nobel in and it be to have many of the computational a the was As it the was years the the I a and on two that and I in the to the from theory and calculations were from the I was and a John that to my with It that was very in and the the in a in The of in the as the The I the to John in gave the The are the of the in the of Chemistry. Many of the were Nobel and many gave the to I to that John was the latter. John was the theoretical to the and of my the I but about the which was a very and The an for and I to and a for It was a very in in it was to which John with and of must be John in the of were for years in It was to from to that John was very and it is not that did not I it is known that John was by in the I that have a introduced as John a on in computational chemistry. I several with John including a in that in in of and in of two of quantum chemistry. In the and I a the of in in of John As I almost to and I I to It was a for to be to in the in of John in In my Computational on and I noted that to the have been John careful and development of I was not a of John I from and I did from other person in theoretical and computational chemistry. The Nobel in was to and the development of methods for chemical For many years was computational about the Royal of the remarkable in The on the of with the from and were for the of for of a such as a with quantum methods for other of a such as the in an It is that in Nobel noted was that were not in the of the Nobel in Chemistry. was in in from the of to and to to the from in and the of the of the of in was an with the of for two the of and in between the of in and was in in to was from to and from in in computational from in was a of chemical the from to and been a of from to the present. and which be a record for the Nobel in was in in of in from the in and from the of in in years as a with to the in to between the and the of In to the of being the as a with the in the and the I have the but from a few with I have not an to to I was to a the of in the the to the time, I on the that was in a to the one I in and on my in computational and theoretical chemistry been by many scientists with I several on the of It was that I could have the Nobel in to and of was in theoretical chemistry and a with and several involving electronic structure I the Nobel in a remarkable experimental and does not the I used to make the of the I could have about my with from to but not be in the of The of computational chemistry could not have been the by the Nobel Prizes in in the it be to of chemical phenomena the advances in and computer science. established prizes in and or is the of the Nobel to computational chemistry and it is to include a on the Nobel Prizes in As noted two of the first Nobel Prizes in were in theoretical whereas in the of the first were in experimental The first Nobel in theoretical was not was for on of the of Nobel Prizes in theoretical the in theoretical chemistry because of to as the quantum In the in theoretical chemistry for the of the chemical the in which the in theoretical was to for the of The of Nobel prizes in theoretical to in theoretical chemistry. Nobel Prizes in that an in theoretical to and including the in which the in theoretical chemistry was to theoretical and for of the of the in the of the structure of and of the from of the of to the theory of the atomic and the the and application of fundamental discoveries theoretical of the of to the structure and evolution of the theoretical and experimental of the reactions of in the of the chemical elements in the the of the of in the of the of the which the of of in Many of the in in and in computational and theoretical the first the of de and are all as as the in The prizes in theoretical in decades have been to computational and theoretical chemistry. In the of the Nobel Prizes in not be in as as the The of for the is Some to be a to scientists were for was for the of quantum In cases, the are and with the but in other the are For example, the for the Nobel in could have been of In the history of the Nobel have been several one of a a Nobel In the of it is to that of the is the of of the the was on the electronic structure of atoms, a to of the structure of atomic of and that one of the Nobel Prizes the achievements of a one of the Nobel in for in an were from and science. and did not a of was in the established an in that the of It is a to a leading who as a for many years an and the of discipline. As I about the I to one of the Nobel Prizes in or been for an in computational The to be but my I that the for Computational was established in The the for and prizes for scientific achievements in computational and The is to the of Theoretical and Computational which a and the and Nobel Prizes are not and it is to about scientists were not by the Royal of of the in my is In theory of chemical which to be the basis for chemical to the Nobel the have been of the and of As of the of and many Nobel including and was for the Nobel between and on the of Nobel the and of the Nobel a which in the of is not The of John to computational and theoretical chemistry are by many well-known terms including in was a with in which led to the of the theory in introduced the for an in the and and was for the Nobel in and many one of the been the have been to the theory of the electronic structure of atoms, molecules, and many is and on to in the of John the first of Theoretical in the in several in and chemistry to the of from to was by Nobel in was a on many which a in many and to of group in and a few Nobel Prizes in and including of the Nobel in was as as The of the and my for the is the application of the quantum theory of to and I the of group as a of in It was a very group with a broad range of in theoretical chemistry and including did not apply for and all of group to I to about the of being a that the be by the of Many with to the of the including of who the were by the as was about years I was to group by the of on the I as a a have been John group I I was that my whereas my that I have to it for For many a and in computational quantum the and the of gave the first in the that gave the It is to that John and gave in and many years were Nobel It was a for to the in I of article with and I many of who were not to be in is to and mechanics were as as of and the first Nobel Prizes were awarded, but not were with many including the in which the was the scientific are many of leading of and and the in theoretical chemistry. A prime example is who many to quantum chemistry while between and the of is for many including being a of the of and the of Chemistry. I the to in in I that and for topics was The of and are by of that calculations is who many theoretical is associated with the the and many other John of the Nobel in with and the of chemical In the I not to and to the on Perspective (graphical) ; Chemistry ; Cognitive science ; Computational chemistry ; Computer science ; Psychology ; Artificial intelligence History and advancements in chemistry ; Twentieth Century Scientific Developments ; Various Chemistry Research Topics