Ayers, Paul - McMaster University - Department of Chemistry & Chemical Biology

个人简介

Born May 2, 1974; Greenville, North Carolina, United States of America Educational Background: Undergraduate (1992-1996): David Lipscomb University (Nashville, Tennessee, U.S.A.) Degree: B.S.; Summa Cum Laude (4.0 G.P.A.) Majors: Physics; Chemistry (mathematics emphasis); Mathematics (physics emphasis) Graduate (1996-2001): Department of Chemistry; The University of North Carolina at Chapel Hill (U.S.A.) Degree: Ph.D. in Chemistry Division: Physical Chemistry Major Professors: Robert G. Parr (primary) and Max L. Berkowitz Fellowships: Francis P. Venable Fellowship, Charles N. Reilley Fellowship, National Science Foundation Graduate Fellowship, William Rand Kenan Jr. Fellowship Postdoctoral Associate (2001-2002): Department of Chemistry; Duke University (U.S.A.) Supervisor: Weitao Yang Fellowships: National Institutes of Health Postdoctoral Research Fellowship Employment History: Assistant Prof. (2002-2007): Department of Chemistry & Chemical Biology; McMaster University Associate Prof. (2007-2013): Department of Chemistry & Chemical Biology; McMaster University Professor (2013-present): Department of Chemistry & Chemical Biology; McMaster University Awards & Other Recognition Canada Research Chair in Theoretical Chemistry and Chemical Biology (Tier 2) (2002-2012) Wiley International Journal of Quantum Chemistry Award (2002) Research Innovation Award (Research Corp.) (2004) Premier’s Research Excellence Award (Ontario Government) (2004) Alfred P. Sloan Fellowship (2008-2010) Keith Laidler Award (Canadian Society for Chemistry; “for distinguished contribution to the field of physical chemistry while working in Canada. The award recognizes early achievement in the awardees independent research career.”) (2011) Dirac Medal (World Association of Theoretically Oriented Chemists; “for the outstanding theoretical and computational chemist in the world under the age of 40”) (2012) Annual Medal of the International Academy of Quantum Molecular Science (“to a young member of the scientific community who has distinguished himself/herself by a pioneering and important contribution”) (2012) E. W. R. Steacie Memorial Fellowship (“to highly promising university faculty who are earning a strong international reputation for original research”) (2013-2015) Steacie Prize for Natural Sciences (“top Canadian scientist or engineer aged 40 or younger”) (2013) Rutherford Memorial Medal in Chemistry from the Royal Society of Canada (“for outstanding research in in chemistry”) (2014) 2014 Promising Scientist Award of the Centre de Mécanique Ondulatoire Appliquée (CMOA)

研究领域

our research focuses on developing: Accurate, affordable, and robust approaches to the electronic structure problem. Reliable approaches for predicting chemical reaction mechanisms and the products of chemical reactions. New concepts that elucidate chemical phenomena. New machine-learning methods for predicting molecular properties and chemical reactivity. These projects are united by our desire to predict the products and mechanisms of chemical reactions. They are also united by a common approach, wherein a chemical problem is carefully studied, converted to a mathematical problem, and then solved using state-of-the-art mathematical and computational techniques. Our research methodology, therefore, combines all three facets of modern theoretical chemistry: Mathematical studies of the underlying physical principles Development of new computational methods Applications to relevant chemical systems Because we are particularly interested in modeling the reactivity of large and complex systems, including large organic and inorganic molecules, biomolecules, and complex materials, we focus our efforts on developing tools and methods that are computationally inexpensive and conceptually facile. Members of the Ayers group are encouraged to pursue their own ideas and to adapt these broad research themes to match their interests, use their abilities, and achieve their ambitions. If you have questions about our research, want to request a reprint, wish to collaborate, or are interested in joining the research group, contact Paul.

近期论文

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Eleonora Echegaray, Sandra Rabi, Carlos Cárdenas, Farnaz Heidar Zadeh, Nataly Rabi, Sungmin Lee, James S. M. Anderson, Alejandro Toro-Labbe, and Paul W. Ayers. “In Pursuit of Negative Fukui Functions: Molecules with Very Small Band Gaps”J. Mol. Modeling 20, 2162 (pp. 1-7) (2014). Katharina Boguslawski, Pawel Tecmer, Paul W. Ayers, Patrick Bultinck, Stijn De Baerdemacker, Dimitri Van Neck, “Efficient description of strongly correlated electrons with mean-field cost.” Phys. Rev. B. Rapid Communication 89, 201106 (2014). Steven K. Burger, Jeremy Schofield, Paul W. Ayers, “Efficient parameterization of torsional terms for force fields”J. Comp. Chem. 35, 1438-1445 (2014). Sebastian Wouters, Ward Poelmans, Paul W. Ayers, and Dimitri Van Neck, “CheMPS2: a free open- source spin-adapted implementation of the density matrix renormalization group for ab initio quantum chemistry” Comp. Phys. Commun. 185, 1501-1514 (2014). Mel Levy, James S. M. Anderson, Farnaz Heidar Zadeh, Paul W. Ayers, “Kinetic and Electron-Electron Energies for Convex Sums of Ground State Densities”J. Chem. Phys. 140, 18A538 (2014). Paul W. Ayers and Mel Levy “Tight Constraints on the Exchange-Correlation Potentials of Degenerate States”J. Chem. Phys. 140, 18A537 (2014). Paul W. Ayers and Robert G. Parr, “Is It Impossible to Find the Universal Density Functional? Or Is It Just Well-Hidden?” Indian Journal of Chemistry A (special issue in honor of Swapan Ghosh) 53, 929- 931 (2014). Paul W. Ayers and Sandra Rabi, “A Gradient-Based Trust-Radius Update Suitable for Saddle Point and Transition State Optimization” Indian Journal of Chemistry A (special issue in honor of Swapan Ghosh) 53, 1036-1042 (2014). Ahmed Mohammed, Steven K. Burger, and Paul W. Ayers, “Drug Release by pH-Responsive Molecular Tweezers: Atomistic Details from Molecular Modelling” J. Comp. Chem. 35, 1445-1451 (2014). Katharina Boguslawski, Pawel Tecmer, Peter Limacher, Paul A. Johnson, Paul W. Ayers, Patrick Bultinck, Stijn De Baerdemacker, and Dimitri Van Neck, “Projected seniority-two optimization of the antisymmetric product of one-reference-orbital geminals,”J. Che m. Phys. 140, 214114 (2014). James S. M. Anderson and Paul W. Ayers “Resolving the nature of the reactive sites of phenylsulfinate (PhSO2-) with a single general-purpose reactivity indicator” Comp. Theor. Chem. 1043, 1-4 (2014). Farnaz Heidar-Zadeh, Paul W. Ayers, and Patrick Bultinck, “Deriving the Hirshfeld Partitioning Using Distance Metrics,”J. Chem. Phys. 141, 094103 (2014). Esteban Vöhringer-Martinez, Toon Verstraelen, and Paul W. Ayers, “The Influence of Ser-154, Cys- 113 and the Phosphorylated Threonine Residue on the Catalytic Reaction Mechanism of Pin1.” J. Phys. Chem. B. 118, 9871-9880 (2014). I. Sumar, P. W. Ayers, Cherif Matta, “Electron Localization and Delocalization Matrices in the Prediction of pKa's and UV-Wavelengths of Maximum Absorbance of p-Benzoic Acids and the Definition of Super-Atoms in Molecules”, Chem. Phys. Lett. 612, 190-197 (2014). P. Tecmer, K. Boguslawski, P. A. Johnson, P. A. Limacher, T. Verstraelen, M. Chan, and P. W. Ayers “Assessing the accuracy of new geminal-based approaches”,J. Phys. Chem. A 118, 9058-9068 (2014). Katharina Boguslawski, Pawel Tecmer, Patrick Bultinck, Stijn De Baerdemacker, Dimitri Van Neck, Dimitri, Paul W. Ayers, “Non-Variational Orbital Optimization Techniques for the AP1roG Wave Function.”J. Chem. Th. Comp. 10, 4873-4882 (2014). Toon Verstraelen, Steven Vandenbrande, and Paul W. Ayers, “Direct computation of parameters for accurate polarizable force fields”,J. Chem. Phys. 141, 194114 (pp. 1-13) (2014). Corinne Duperrouzel, Pawel Tecmer, Katharina Boguslawski, Gergerly Barcza, Ors Legeza, Paul W. Ayers, “A quantum informational approach for dissecting chemical reactions” Chem. Phys. Lett. 621, 160-164 (2015). Paul W. Ayers, Russell J. Boyd, Patrick Bultinck, Michel Caffarel, Ramon Carbo-Dorca, Mauro Causa, Jerzy Cioslowski, Julia Contreras-Garcia, David L. Cooper, Philip Coppens, Carlo Gatti, Simon Grabowski, Paolo Lazzeretti, Angel Martin Pendas, Paul L. Popelier, Klaus Ruedenberg, Henry Rzepa, Andreas Savin, Alexander Sax, W. H. Eugen Schwarz, Shant Shahbazian, Bernard Silvi; Miquel Sola, Vladimir Tsirelson, “Six Questions on Topology in Theoretical Chemistry”, Comp. Theor. Chem. 1053, 2-16 (2015). Paul W. Ayers and Samantha Jenkins, “Bond Metallicity Measures,” Comp. Theor. Chem. 1053, 112- 122 (2015).