World Association of Theoretical and Computational Chemists
The World Association of Theoretical and Computational Chemists (WATOC) is an organization for theoretical chemistry. It was founded in 1982 under the name World Association of Theoretical Organic Chemists , but changed its name because the limitation to theoretical organic chemistry was too narrow. Membership is open to scientists in theoretical chemistry or computational chemistry.
They organize the WATOC Congress every three years, which first took place in Budapest in 1987 and, for example, in Munich in 2017 (with around 1500 participants, organized by Christian Ochsenfeld ) and in Lugano in 2002 . The congress alternates with the International Congress of Quantum Chemistry of the IAQMS .
They award the Schrödinger Medal and a Dirac Medal for young scientists under 40 years of age.
The presidents were Imre Csizmadia from 1987 to 1990 , Paul von Ragué Schleyer from 1990 to 1996 , Henry F. Schaefer from 1996 to 2005 , Leo Radom from 2005 to 2011 , Walter Thiel from 2011 to 2017 and Peter MW Gill from 2017 .
Dirac medal
WATOC Dirac medal winners were:
- 2017 Francesco Evangelista for work on advanced state-specific multireference coupled cluster theory, especially for the formulation of novel perturbation theory corrections and the investigation of the effects of higher-order excitations.
- 2016 Johannes Neugebauer for contributions to the subsystem density functional theory and embedded methods including concepts, implementations and applications in spectroscopy, photochemistry and photosynthesis.
- 2015 Edward Valeev for his contributions to the development of explicitly correlated R12 and F12 methods including a practical MRCI-R12 implementation.
- 2014 Denis Jacquemin for advances in the simulation of physical properties, especially excited states, of soluble dyes and photochromes with near-chemical accuracy.
- 2013 Filipp Furche for his development of time-dependent density functional theory and its application in photochemistry and his contributions to the random phase approximation for systems with a small band gap.
- 2012 Paul Ayers for his numerous mathematical and computational insights into density functional theory, including its application to the theory of chemical reactivity.
- 2011 Leticia Gonzalez for her outstanding contributions to the combination of accurate quantum mechanical methods for excited electronic states of quantum mechanical reaction dynamics to control chemical reactions.
- 2010 Daniel Crawford for a number of outstanding advances in theoretical chemistry, including coupled cluster methods with reduced scaling for the computation of optical rotation and CD spectra of large chiral molecules.
- 2009 Jeremy Harvey for his outstanding work on the chemical reactivity of transition metal compounds, understanding of organometallic catalysis and the use of density functional theory for transition metals.
- 2008 Kenneth Ruud for his outstanding work on the development of ab initio methods for calculating the properties of molecules in external electric and magnetic fields.
- 2007 Anna Krylov for her outstanding research on new methods in the theory of electronic structure when breaking connections, especially the spin-flip method.
- 2006 Lucas Visscher for his outstanding achievements in relativistic quantum chemistry.
- 2005 Ursula Röthlisberger for her research on the Car-Parrinello simulation of chemical and biochemical systems, for example in her investigation of chiral Pd (II) chlorosilyl complexes.
- 2004 Jan Martin for the development and application of accurate methods to predict thermochemical quantities and for important collaborations with experimental colleagues in biochemistry.
- 2003 Peter Schreiner for outstanding applications of quantum chemistry in physical organic chemistry.
- 2002 Jerzy Cioslowski for fundamental contributions to the study of fullerenes and the understanding of chemical bonding.
- 2001 Martin Kaupp for the application of the theory of electronic structure to NMR, especially for heavy elements.
- 2000 Jiali Gao for developing methods that encompass both quantum mechanics and molecular mechanics.
- 1999 Peter Gill for his pioneering contributions to the efficient calculation of Coulomb, exchange and correlation energies in density functional theory and in wave function-based calculations.
- 1998 Timothy J. Lee for significant contributions to the development of ab initio methods in quantum chemistry and their application to important problems in atmospheric chemistry and theoretical spectroscopy.