Bader, Richard

Babloyantz Agnes, 983 Bader Richard F.W., 665, 668, 672, 674-675, 716 Baker Jon, 706 Balakrishnan Ashok, 592 Bala Piotr, 369 Balmer Johann Jacob, 6 Banach Stefan, 260,... 

Cherif F. Matta is about to complete his Ph D. in theoretical/quantum chemistry with Professor Richard F. W. Bader at McMaster University (Canada). He has taught general, physical and quantum chemistry for over five years. His main research interest is in developing new theoretical methods for calculating the properties of large complex molecules from smaller fragments. He applied the new method to obtain accurate properties of several opioids molecules. He is also interested in QSAR of the genetically-encoded amino acids. 

Richard F.W. Bader, Cherif F. Matta, and Fernando J. Martin... 

The microscopic world of atoms is difficult to imagine, let alone visualize in detail. Chemists and chemical engineers employ different molecular modelling tools to study the structure, properties, and reactivity of atoms, and the way they bond to one another. Richard Bader, a chemistry professor at McMaster University, has invented an interpretative theory that is gaining acceptance as an accurate method to describe molecular behaviour and predict molecular properties. According to Dr. Bader, shown below, small molecules are best represented using topological maps, where contour lines (which are commonly used to represent elevation on maps) represent the electron density of molecules. 

At the Montreal symposium, it was decided to hold the third conference in the series in 1969 at the University of Toronto and to have the conference, like the Montreal meeting, organized by two cochairs from different institutions, a tradition that has been maintained by all subsequent symposia in the series. The Toronto symposium was organized by Richard Bader (McMaster University) and Imre Csizmadia (University of Toronto). Like for the first two symposia, the list of invited speakers included a large number of chemists from abroad. Despite its name, the Canadian Symposium on Theoretical Chemistry is an international conference. Typically about 70% of the invited speakers are from abroad and more than 60% of the participants are from 15 or more countries other than Canada. Attendance is generally in the range of 160-220 registrants. 

Richard Bader joined the Department of Chemistry at the University of Ottawa in 1959. He left Ottawa four years later to return to his alma mater, McMaster University. He was immediately replaced in Ottawa by David Bishop. The key theme of Bishop s theoretical and computational research has been its relevance to experiment and its reliability. In recognition of his relatively precise calculations of the properties of small atoms and molecules, Bishop is acknowledged to be the major player in theoretical nonlinear optics in Canada. His results not only have been cited as a benchmark for other calculations but also very often serve in the calibration of the experimental equipment itself. 

Richard Bader was among the earliest of workers to realize the importance of electron density in providing an understanding of chemistry. Early on he was led to formulate the first symmetry rule governing a chemical reaction in answer to the question of how the electron density changes in response to a motion of the nuclei. This rule, termed the pseudo- or second-order Jahn-Teller effect, provides the theoretical underpinnings of frontier molecular orbital theory and is still widely used in discussions of reaction mechanisms and molecular geometries. 

Beginning in the 1960s, Richard Bader initiated a systematic study of molecular electron density distributions and their relation to chemical bonding using the Hellmann-Feynman theorem.188 This work was made possible through a collaboration with the research group of Professors Mulliken and Roothaan at the University of Chicago, who made available their wave-functions for diatomic molecules, functions that approached the Hartree-Fock limit and were of unsurpassed accuracy. 

Richard Bader s seminal contributions to the field are beautifully documented in his most recent book193 and celebrated in the June 1996 issue of the Canadian Journal of Chemistry. The special issue of nearly 60 papers, edited by Russell Boyd and Nick Werstiuk, was published on the occasion of Bader s sixty-fifth birthday. 

Richard F. W. Bader, Atoms in Molecules A Quantum Theory, Oxford University Press, Oxford, UK, 1994. 

Dr. Richard F. W. Bader Department of Chemistry McMaster University Hamilton, Ontario L8S 4M1, Canada Tel. 416-525-9140, ext. 3499, fax 416-522-2509, e-mail bader mcmail.cis.mcmaster.ca... 

Luo, J., Sladek, R., Carrier, J., Bader, J., Richard, D. and Giguere, V. (2003) Reduced fat mass in mice lacking orphan nuclear receptor estrogen-related receptor a. Molecular and Cellular Biology, 23, 7947-7956. 

The idea of Molecular Atoms can be traced back to Richard Bader s work in the 1960s. It didn t get a mention in the original Theoretical Chemistry SPR, but is now a widely used technique. It is now an option in packages such as Gaussian98. Consumers will have to get used to the atomic charges, which seem to make much more sense than those of conventional Population Analysis. I therefore asked Paul Popelier, Fiona Aicken and Sean O Brien to bring us up to speed. 

The reference analysis of the electroiuc structure of molecules and crystals, as coming from experiment or calculation, is due to Richard Bader [11], who showed how chemical concepts related to Atoms can be recognized from a pure physical observable, like the electronic density, its derivatives, and its critical points. In the present study, Bader s analysis has been applied to porphyrin and metal porphyrins, mainly for calculating atomic charges. Moreover, we have explored how the electronic density analysis describes the metal-ligand bond (Figs. 1, 2 and 3 Table 1). 

Acknowledgments We, as all the researchers in the field of physical interpretation of chemical bond, are deeply indebted to Richard Bader for his pioneering work [11]. 

The Department of Chemistry of Warsaw University and the Polish Chemical Society established the Wtodzimierz Kotos Medal accompanying a lecture (the first lecturers were Roald Hoffmann, Richard Bader, and Paul von Ragu Schleyer). In the Ochota quarter in Warsaw, there is a Wtodzimierz Kotos Street. Lutostaw Wolniewicz (born 1930), Polish physicist and professor at the Nicolaus Copernicus University in Toruh. 

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