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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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Dresselhaus T, Bungey CBA, Knowles PJ, et al. (2020) Coupling electrons and vibrations in molecular quantum chemistry. The Journal of Chemical Physics. 153: 214114
Sibaev M, Polyak I, Manby FR, et al. (2020) Molecular second-quantized Hamiltonian: Electron correlation and non-adiabatic coupling treated on an equal footing. The Journal of Chemical Physics. 153: 124102
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
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
Krylov AI, Herbert JM, Furche F, et al. (2015) What Is the Price of Open-Source Software? The Journal of Physical Chemistry Letters. 6: 2751-4
Thomas RE, Opalka D, Overy C, et al. (2015) Analytic nuclear forces and molecular properties from full configuration interaction quantum Monte Carlo. The Journal of Chemical Physics. 143: 054108
Wang J, Knowles PJ. (2015) Nonuniqueness of algebraic first-order density-matrix functionals Physical Review a - Atomic, Molecular, and Optical Physics. 92
Helgaker T, Knowles PJ, Lee TJ, et al. (2015) Foreword Molecular Physics. 113: 1509-1510
Knowles PJ. (2015) Compressive sampling in configuration interaction wavefunctions Molecular Physics. 113: 1655-1660
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