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Peter J. Knowles, Ph.D

1983-1989 University of Cambridge, Cambridge, England, United Kingdom 
 1985-1986 University of Western Ontario, London, Ontario, Canada 
 1989-1995 Chemistry University of Sussex, Falmer, England, United Kingdom 
 1995-2004 Chemistry University of Birmingham, Birmingham, England, United Kingdom 
 2004- Chemistry Cardiff University, Cardiff, Wales, United Kingdom 
Theoretical and computational chemistry
"Peter Knowles"

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Werner HJ, Knowles PJ, Manby FR, et al. (2020) The Molpro quantum chemistry package. The Journal of Chemical Physics. 152: 144107
Kreplin DA, Knowles PJ, Werner HJ. (2020) MCSCF optimization revisited. II. Combined first- and second-order orbital optimization for large molecules. The Journal of Chemical Physics. 152: 074102
Aïssaoui L, Knowles PJ, Bouledroua M. (2020) The role of spin–orbit effects in the mobility of N+ ions moving in a helium gas at low temperature European Physical Journal D. 74: 155
Polyak I, Hutton L, Crespo-Otero R, et al. (2019) Ultrafast Photoinduced Dynamics of 1,3-Cyclohexadiene Using XMS-CASPT2 Surface Hopping. Journal of Chemical Theory and Computation
Kreplin DA, Knowles PJ, Werner HJ. (2019) Second-order MCSCF optimization revisited. I. Improved algorithms for fast and robust second-order CASSCF convergence. The Journal of Chemical Physics. 150: 194106
Polyak I, Richings GW, Habershon S, et al. (2019) Direct quantum dynamics using variational Gaussian wavepackets and Gaussian process regression. The Journal of Chemical Physics. 150: 041101
Cooper B, Tudorovskaya M, Mohr S, et al. (2019) Quantemol Electron Collisions (QEC): An Enhanced Expert System for Performing Electron Molecule Collision Calculations Using the R-Matrix Method Atoms. 7: 97
Gritsenko OV, Wang J, Knowles PJ. (2019) Symmetry dependence and universality of practical algebraic functionals in density-matrix-functional theory Physical Review A. 99: 1-5
Bacic Z, Benoit D, Besemer M, et al. (2018) Precise characterisation of isolated molecules: general discussion. Faraday Discussions
Black JA, Knowles PJ. (2018) Quasi-variational coupled-cluster theory: Performance of perturbative treatments of connected triple excitations. The Journal of Chemical Physics. 148: 194102
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