In April 1974,
an international symposium was organised by the Laboratory
at St Catherine's College in Oxford. 41 papers were presented
that captured the main problems for computational chemistry.
Scattering Theory
Review Notes on Molecular Scattering Theory, M. S. Child
Application of the Correspondence Principle to Vibrational and Rotational Excitation, D. Richards
Semi-classical Methods in Reactive and Non-reactive Collisions (not reproduced), W. H. Miller
Canonical Integrals in Semi-classical Collision Theory, J. N. L. Connor
Cross Sections for the Rotationally Inelastic Scattering of Ne + N2: Application of the Exponential Semi-Classical Distorted Wave Approximation (Preliminary Results), S. Bosanac, G. G. Balint-Kurti
Proton-Molecule Collisions: Interacting Potentials and Inelastic Scattering, F. A. Gianturco
A Critical Look at Conjectures in the Theory of Autonionizing States of Atoms, C. S. Sharma
Experimental Results on Initial Energy Distributions in Simple Atom-Molecule Reactions Producing Hydrogen Fluoride, P. Beadle, N. Jonathan, S. Okuda
Procedure for Averaging Differential Cross Sections over the Experimental Angular Resolution, S. Bosanac, G. G. Balint-Kurti
A Theoretical Study of Vibrational Self-Relaxation Rates of HF, K. Smith. M.J. Conneely, A. R. Davies
Reaction Pathways for the Triplet Methylene Abstraction CH33 (3 B1) + H2 → CH3 + H, C. W. Bauschlicher, Jr. , H. F. Schaeferm, C. P. Baskin, C. F. Bender
Correlated Wavefunctions
Computation of Correlation Energies of Closed Shell Systems. The Dimerization Energies of BH3 and LiH, R. Ahlrichs
Quantum Chemistry and Dynamics: Connections with Experiment, A. C. Wahl
On the Direct Configuration Interaction Method from Molecular Integrals, P. Siegbahn
Electron Correlation in BH and H4: A Numerical Comparison of Various Methods, G. A. van der Velde, G. W. Nieuwpoort
Investigations of Molecular Electronic Structure using Spin Optimised Self Consistent Field Wavefunctions, N.C Pyper, J. Gerratt
Molecular Spectroscopic Constants by the Coupled Electron Pair Approach, W. Meyer
Calculation of Electron Affinities of Atoms in the Second Long Row, C. Moser, R.K. Nesbet
Configuration Interaction by the Method of Bonded Functions: Some Preliminary Calculations, G. H. F. Diercksen, B. T. Sutcliffe
Self Consistent Groups in Molecular Wavefunctions - An Effective Hamiltonian with Applications to Some Simple Systems, S. Wilson J. Gerratt
Studies in the Pair Replacement MC-SCF and Strongly Orthogonal Geminal Theories, V. R. Saunders, M. F. Guest
Numerical Solution of First-Order Correlation Equations for Atoms, C. S. Sharma, G. Bowtell
The Calculation of Three- and Four- Body Correlation Energies, M. A. Robb
Valence-Bond Calculations on HF and LiH, R. N. Yardley. G. G. Balint-Kurti
Studies of Correlation Effects on Hydrogen Bonding and Ion Hydration, G. H. F. Diercksen, W. P. Kraemer, B.O. Roos
Hartree-Fock Theory and Applications
Cusped-Gaussian Molecular Wavefunctions, E. Steiner, B.C Walsh
The Simulated Ab Initio Molecular Orbital (SAMO) Method, B. J. Duke, B. O'Leary
Approximate Ab Initio Calculations and the Method of Molecular Fragments, D. F. Brailsford
The Electronic Structure of Cadmium Dichloride by the Multiple Scattering Xa Method, N. V. Richardson, A. F. Orchard, M. A. Whitehead
Recent Developments in Hartree-Fock Theory, J. P. Dahl
On Constrained Variational Calculations on Molecules, M. A. Whitehead, G. D. Zeiss
Direct Minimisation Schemes Resolutions - Some Difficulties and Possible Resolutions, B. T. Sutcliffe, D. Garton
The Theoretical Interpretation of the Low Energy Photoelectron Spectra of Transition Metal Complexes, M. F. Guest, I. H. Hillier
Ab Initio Calculations of Transition Metal Complexes and Organometallics, A. Veillard
Accurate Hartree-Fock Calculations on the Structure and Stability of Hydrated Diatomic Ions, W. P. Kraemer
Can Hartree-Fock Limit Wavefunctions be calculated with Gaussian Basis Functions? - FH again, W. von Niessen, G.H.F. Diercksen, W.P. Kraemer
Ground State Wavefunctions for Aromatic and Heteroaromatic Molecules, M. H. Palmer, A. J. Gaskell, R. H. Findlay, S. M. F. Kennedy, W. Moyes, J. Nisbet
Non Empirical LCAO SCF MO Investigations of Electronic Reorganisations accompanying Core Ionisations, D. T. Clark, I. W. Scanlan, J. Muller, D. B. Adams
Localised versus Delocalised Descriptions of the n-tt" Excitations in p- Benzoquinone, H. T. Jonkman, G. A. van der Velde, W. C. Nieuwpoort
The Shapes of AX2 Molecules, J. C. Dobson
A Study of the Structure and Properties of Clusters of Lithium Atoms, A. D. Tait
Speakers at the Symposium
Adams
Dr David Brinley Adams, University of Durham then Sunderland University, Born 1948, Died 2013
Ahlrichs
Reinhart Ahlrichs, Professor of Theoretical chemistry at the University of Karlsruhe: Reinhart Ahlrichs studied Physics at the University of Goettingen (Diplom (M.Sc.) in 1965) and received his PhD in 1968 with W. A. Bingel. From 1968-69 he was assistant at Goettingen with Werner Kutzelnigg and from 1969-70 Postdoctoral Fellow with C. C. J. Roothaan at the University of Chicago. After a period as assistant from 1970-75 in Karlsruhe he was Professor of Theoretical chemistry at the University of Karlsruhe from 1975. He was also a head of a research group at the Institute for Nanotechnology (INT) of Forschungszentrum Karlsruhe. His group has initiated the development of the TURBOMOLE program among other things. Prof. Dr. Reinhart Ahlrichs passed away on October 12, 2016 at the age of 76.
Bosanac S, Balint-Kurti GG. Cross sections for the rotationally inelastic scattering of Ne + N2: Application of the exponential semi-classical distorted wave approximation Molecular Physics. 29: 1797-1811, June 1977
Charles W. Bauschlicher, Jr, Lawrence Berkeley Laboratory, later NASA Ames. Senior Research Scientist at NASA Ames Research Center. An expert in using all kinds of quantum chemical approaches to tackle technologically significant physical and chemical problems.
Charles Bauschlicher, Jr., one of the first computational chemists to calculate the IR spectra of polycyclic aromatic hydrocarbons (PAH) and their ions. Using quantum chemical calculations he and Alessandra Ricca of the SETI Institute computed all of the spectra in the computational portion of the database. Bauschlicher described the history of the computational effort saying "When we started this project, our hope was to help interpret the experimental spectra, but over time, our computational capabilities grew to a point that we are able to study molecules much larger than can be studied in the laboratory. In addition, we were soon using theory to study species that are very difficult to create and measure in a laboratory, but could be common in space." Ricca added "I am very excited about the future of this research, because we have only scratched the surface of what theory can contribute to our understanding of PAHs. For example, we are now studying clusters of large PAHs and extremely large individual PAHs containing more than 100 carbon atoms."
Beadle
Peter Beadle, University of Southampton
Initial vibrational and rotational energy distributions of hydrogen fluoride produced in reactions F + H · R, where R = H, CH3, C2H5 and CHO, Peter Beadle, Michael R. Dunn, Neville B. H. Jonathan, John P. Liddy, John C. Naylor and Sachiko Okuda, Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 1978
Charles Bender, a former Lab chemist and department head, died Oct. 25, 2007 at
Presbyterian Hospital in Albuquerque. He was 66.
Bender was born in Fortuna, Calif. June 15, 1941. He attended elementary
school in Scotia and Fortuna, and graduated in 1959 from Fortuna Union High
School.
He received a bachelor’s degree in science and a master’s degree in physics
from the University of the Pacific in Stockton and a doctorate degree in physical
chemistry from the University of Washington, Seattle. His postdoctoral work was
in theoretical chemistry at Battelle Memorial Institute in Columbus, Ohio and in
national and international security at Harvard University.
In 1971, Bender joined LLNL as a chemist and later was appointed head of the
Chemistry and Materials Science Department. He headed the Advanced Computing
Methods Center and was associate vice president for research at the University
of Georgia.
In 1988, he became the first director of the Ohio Supercomputer Center. Bender
founded the Coalition of Academic Scientific Computation (CASC), connecting
supercomputer centers throughout the nation for the exchange of ideas and work
in progress. With more than 100 scientific publications bearing his name, Bender
contributed to the fields of chemistry, physics and computational mathematics. He
encouraged young scientists and created opportunities for growth and leadership
among the rising generation of scientific researchers.
Bosanac
Slobodan Danko Bosanac, University of Bristol (born April 15th, 1946) is a Croatian physicist, focusing in atomic and molecular physics, electromagnetic interactions and astrophysics. He is currently Professor of Physics at Ruđer Bošković Institute[1]. Bosanac graduated in Theoretical Physics from the University of Zagreb in 1968. He began his career with the R. Boskovic Institute in Zagreb, Croatia in 1969. From 1969 to 1972, he pursued graduate studies at the University of Sussex, UK. In 1972 he was awarded his PhD in the field of molecular physics from the University of Sussex, and started postdoctoral research at the University of Bristol, UK. In 1974, after two years of postdoctoral research at the University of Bristol, he obtained a research position and returned to the R. Boskovic Institute.
Bowtell
Graham Bowtell, Birkbeck College, later Senior Lecturer, Mathematics, City University. In 2009, after around 40 years at City University, Dr Bowtell retired.
Mark Sheard Child, Theoretical Chemistry Department, University of Oxford, his student was J. N. L. Connor
Clark
David Thomas Clark, University of Durham, 1983 ICI, 1992 Surface Transforms
Conneely
Michael J. Conneely, Department of Mathematical Physics, University College, Galway, later Emeritus Professor, National University of Ireland
Connor
Jonathan N. L. Connor, Departemnt Chemistry,University of Manchester. He was born in the Isle of Man. He graduated with a 1st class honours degree in Chemistry from Oxford University, where he stayed to carry out research with P.W. Atkins (on magnetic relaxation) and with M.S. Child (for a D.Phil. on molecular collision theory). He then spent two post-doctoral years at the University of Illinois working with R.A. Marcus (Nobel Laureate) on the theory of inelastic and reactive scattering. A paper he wrote on semiclassical collision theory during his stay in Illinois became a "citation classic." In 1971, Connor joined the University of Manchester as a Lecturer, and was promoted to Reader in 1978 and to Professor of Theoretical Chemistry in 1991.
Connor's research interests are the prediction and interpretation of experimental results for gas phase elastic, inelastic and reactive molecular collisions using classical, semiclassical, quantum and statistical theories. The research techniques used range from purely analytical work to extensive computational studies on state-of-the-art super-computers. The emphasis is on the development of new theories of long term value which provide physical insight, together with their application to realistic problems. Connor's theories and results are widely used in the research literature, as well as being described in advanced monographs. He particularly enjoys the interdisciplinary challenge of combining abstract mathematics with numerical analysis for practical applications to problems involving the dynamics of atoms and molecules. An example is his pioneering research on molecular applications of complex angular momentum theory where his work has changed a situation of almost complete ignorance into a well established theory.
For his research, Connor has been awarded the RSC's Meldola Medal, Marlow Medal and Award in Theoretical Chemistry. In 1999/00 he was a RSC Tilden lecturer. He is a past Chairman of the RSC Theoretical Chemistry Group and of the EPSRC Collaborative Computational Project No. 6 on Heavy Particle Dynamics. He has served on the Editorial Boards of Molecular Physics, Journal of Physics B: Atomic, Molecular and Optical Physics, Journal of the Chemical Society Faraday Transactions and Physical Chemistry Chemical Physics. For 2013-2015, he is a Leverhulme Emeritus Fellow.
Dahl
Jens Peder Dahl was born 1934 in Denmark. He went to The Technical University of Denmark where he got his Masters in chemistry, with biotechnology as his principal subject. Dahl obtained his Dr. under Ballhausen, spent 1.5 years with Slater at MIT, became Professor of Chemical Physics at the The Technical University of Denmark in Copenhagen in 1972, a post which he held until his retirement. Prof. Dahl has worked in Theoretical Inorganic and in Theoretical Chemistry, he is the author of many papers, books, and articles in books.
Davies
Alan R Davies, Department of Statistics and Computer Science, Royal Holloway College
Diercksen
Geerd H. F. Diercksen, Max-Planck-Institut für Physik und Astrophysik, Munchen: Geerd Heinrich Friedrich Diercksen (25 March 1936 in Hannover) is a German theoretical chemist and a pioneer in computational chemistry. In 1963 he was awarded his PhD, supervised by Heinz-Werner Preuß at the Johann Wolfgang Goethe-Universität in Frankfurt am Main, in 1973 he was awarded his habilitation in Chemistry by the Technische Universität München and in 1983 he was appointed professor (apl. Professor). From 1965 to 2001 he worked as scientific staff at the Max-Planck-Institut für Astrophysik and since 2001 he works there as scientist emeritus.
Dobson
John C. Dobson, Physical Chemistry Laboratory, Oxford then Chemistry Dept, UMIST
Duke
Brian J. Duke, Lecturer, University of Lancaster, 1966-1976, retired but still active Monash University
Franco A Gianturco, Sapienza University of Rome, Department of Chemistry. 1974 - 1979 Professor of Physical Chemistry, The University of Bari, Bari, Italy, 1970 - 1974 Lecturer of Physical Chemistry, The University of Pisa, Pisa, Italy, 1968 - 1970 Research Associate at the Theoretical Physics Division of the Atomic Energy Research Establishment (A.E.R.E.), Harwell, England
Professor Neville Basil Howell Jonathan, University of Southampton, born December 1934, retired September 1996.
BSc 1956 then PhD at Aberystwyth, post-doctoral research USA, Lecturer Southampton University 1964, Professor 1973.
Research atom-molecule reactions 1968-1980.
Jiri Muller, University of Durham, PhD 1976, Institute for Energy Technology, IFE, Norway
Nesbet
Robert (Bob) K. Nesbet, Boston University, IBM Research Laboratory, San Jose, California, Universite de Paris. 1967, 1971:CECAM,
Nisbet
John Donald Nisbet, University of Edinburgh, PhD 1978
von Niessen
Wolfgang von Niessen, He studied Chemistry at the Universities of Karlsruhe (Germany) and Cornell (USA) and did his Masters degree at Cornell and the PhD at the Technical University of Munich (Germany). He spent postdoc times with Clementi at IBM Research in San Jose, California, with Diercksen at the Max Planck Institute for Physics and Astrophysics in Munich and with Hofacker at the Technical University of Munich, where he also did the Habilitation in 1976. The topic was the application of the Green Function method to the calculation of photoelectron spectra. In 1977 he became Professor of Theoretical Chemistry at the Technical University of Braunschweig (Germany). Aside from standard quantum chemical work and developments his main research interests were the application of the Green function method to the calculation of photoelectron spectra first in the outer valence region, but then also in the case of the more complex inner valence spectra. This was a cooperation with Cederbaum, Domcke and Schirmer and in the applications with Bieri, Brion, Cambi, Diercksen, Heilbronner, Holland, Karlsson, Kraemer, Ohno, Tomasello, Wardermann, Weigold, Zakrzewski and several others. In 1990 he switched his research interests to completely different fields:
Nieuwpoort
Professor EmeritusG. Wim Nieuwpoort, Laboratory of Structural Chemistry, University of Groningen, Groningen, The Netherlands. Wim Nierwpoort Award is named after the founder of the national high-performance computing infrastructure in the Netherlands, professor emeritus Wim Nieuwpoort of the University of Groningen. Wim Nieuwpoort has been chair of NWO/NCF’s Scientific Committee (WGS) and temporary director of SARA Computing and Network Services.
Okuda
Sashiko Okuda, University of Southampton
O'Leary
Brian O'Leary, Department of Chemistry, University of Oxford then University of Alabama
Michael Henry Palmer, University of Edinburgh, now retired, born 1934, PhD University of London 1958, University of Edinburgh: lecturer 1961-1995, senior lecturer, honorary fellow since 1995
Pyper
Nick C. Pyper. Born by the coast in Sussex and studied Natural Sciences at Jesus College Cambridge specializing in chemistry in third and final year. Obtained PhD degree from the University of East Anglia for research into the theory of magnetic resonance. Then spent two years at the University of Bristol working on the computational implementation of a novel theory of the electronic structure of small molecules. This was followed by three and a half years in the Theoretical Chemistry department of Oxford University working with Professor Grant on those relativistic theories of electronic structure needed to understand the behaviour of atoms of high nuclear charge and their chemistry. Returned to Cambridge and joined Fitzwilliam College as a Fellow.
Richards
D. Richards, Maths Department, Open University 1974-2008, Rotational excitation of diatomic molecules by atoms, Journal of Physics B: Atomic and Molecular Physics, Volume 7, Number 14, A S Dickinson and D Richards, 1974
Richardson
Neville V Richardson, Department of Chemistry, University of Oxford then University of Birmingham
Robb
Michael A. Robb, Queen Elizabeth College, King's College London, then Professor Imperial College
Roos
Björn Olof Roos (Born 28 June 1937 in Malmö; Died 22. February 2010, Institute of Theoretical Physics, University of Stockholm, Sweden
Henry F. Schaefer III, Lawrence Berkeley Laboratory, later. He was born in Grand Rapids, Michigan. He attended public schools in Syracuse (New York), Menlo Park (California), and Grand Rapids (Michigan), graduating from East Grand Rapids High School. He received his B.S. degree in chemical physics from the Massachusetts Institute of Technology and Ph.D. degree in chemical physics from Stanford University. For 18 years he served as a professor of chemistry at the University of California, Berkeley. During the 1979-1980 academic year he was also Wilfred T. Doherty Professor of Chemistry and inaugural Director of the Institute for Theoretical Chemistry at the University of Texas, Austin. Dr. Schaefer is currently Graham Perdue Professor of Chemistry and Director of the Center for Computational Quantum Chemistry at the University of Georgia. He is simultaneously Professor of Chemistry, Emeritus, at the University of California at Berkeley. His other academic appointments include Professeur d’Echange at the University of Paris (1977), Gastprofessur at the Eidgenössische Technische Hochshule (ETH), Zürich (1994, 1995, 1997, 2000, 2002, 2004, 2006, 2008, 2010), David P. Craig Visiting Professor at the Australian National University (1999), and Visiting Professor at the Ludwig Maximilians University (LMU) Munich (2012, 2013, 2014, 2015, 2016, 2017, 2018).
Sharma
Dr. Chandra Shekhar Sharma, 1976:Department of Mathematics, Birkbeck College, University of London, England
Siegbahn
Per E M Siegbahn,Dept Chemistry, Berkeley then Stockholm University, I am a professor at the Department of Organic Chemistry of Stockholm University. My main research interest is in theoretical biochemistry, in particular reaction mechanisms of metalloenzymes. In our group we use the tools of theoretical chemistry, mainly the hybrid-DFT methods, to study the reaction mechanism of various metalloenzymes. The main emphasis is on the systems with redox active transition metals, which among others include photosystem II, cytochrome c oxidase, methane monooxygenase, ribonucleotide reductase, manganese catalase, nickel-iron hydrogenase, heme peroxidase, copper amine oxidase, isopenicillin n synthase, galactose oxidase, thermolysin and orotidine decarboxylase. Per E. M. Siegbahn was born in Stockholm, Sweden. He did his undergraduate studies at Uppsala University and received his Ph.D. degree at Stockholm University in 1973 (with Björn Roos). He was a postdoctoral fellow at the University of California, Berkeley (with Henry F. Schaefer, III), and at IBM, San Jose (with Bowen Liu). He returned to Stockholm and has remained ever since. His interests have varied over the years from the development of ab initio quantum chemical methods to applications on gas-phase reactions of small molecules, to models of heterogeneous catalysts, and to the present interest in mechanisms for redox-active enzymes.
Gerrit Albert van der Velde, Laboratory of Structural Chemistry, University of Groningen, The Netherlands
Wahl
Arthur Charles Wahl, Argonne National Laboratory, (September 8, 1917 to March 6, 2006) was an American chemist who, as a doctoral student of Glenn T. Seaborg at the University of California, Berkeley, first isolated plutonium in February 1941. He also worked on the Manhattan Project.
Walsh
Brian C. Walsh, University of Exeter
Whitehead
(M. A.) Tony Whitehead, University of Oxford then Queen Mary College, now Professor Emeritus, McGill University
Wilson
Stephen Wilson, University of Bristol, PhD 1975, Rutherford Appleton Laboratory
Yardley
R. N. Yardley, Bristol University
Zeiss
Geoffrey D Zeiss, Ph D Student of Tony Whitehead at QMC. Dept Chemistry, Cornell University 1967, University of Western Ontario, later McGill University
