![Peter Knowles](https://profiles-cardiff.imgix.net/attachments/6334?w=200&h=200&auto=format&crop=faces&fit=crop&q=90")
Professor Peter Knowles
- Media commentator
Teams and roles for Peter Knowles
Emeritus Professor of Theoretical Chemistry
Overview
My research is focused on new methods, approximations and algorithms in computational molecular electronic structure theory.
For more information, click on the 'Research' tab above.
Publication
2025
- Elliott, M. C. et al. 2025. Alkyl groups in organic molecules are NOT inductively electron-releasing. Organic and Biomolecular Chemistry 23 (2), pp.352-359. (10.1039/D4OB01572J)
- Elliott, M. C. et al. 2025. Is there a trend in inductive effect for different alkyl groups?. RSC Advances 15 (27), pp.21780-21784. (10.1039/d5ra03716f)
- Hansen, A. , Knowles, P. J. and Werner, H. 2025. Accurate calculation of noncovalent interactions using PNO-LCCSD(T)-F12 in Molpro. The Journal of Physical Chemistry A 129 (21), pp.4812-4833. (10.1021/acs.jpca.5c02316)
- Irimia, M. et al., 2025. Band structure from the reduced density-matrix functional theory: application to Si and diamond [Letter]. Journal of Chemical Theory and Computation 21 (22), pp.11358-11364. (10.1021/acs.jctc.5c01266)
- Lemishko, K. et al., 2025. Machine learning-based estimator for electron impact ionization fragmentation patterns. Journal of Physics D: Applied Physics 58 (10) 105208. (10.1088/1361-6463/ada37e)
2024
- Abraham, V. et al., 2024. Novel perturbative and variational methods for stronger correlations: general discussion. Faraday Discussions 254 , pp.191-215. (10.1039/D4FD90041C)
- Alavi, A. et al., 2024. Stochastic and low-scaling techniques: general discussion. Faraday Discussions 254 , pp.451-499. (10.1039/D4FD90042A)
- Alavi, A. et al., 2024. Correlation in extended systems: general discussion. Faraday Discussions 254 , pp.682-707. (10.1039/D4FD90044H)
- Heßelmann, A. et al., 2024. A density‐fitting implementation of the density‐based basis‐set correction method. Journal of Computational Chemistry 45 (15), pp.1247-1253. (10.1002/jcc.27325)
2022
- Hesselmann, A. , Werner, H. and Knowles, P. J. 2022. Thermochemical evaluation of adaptive and fixed density functional theory quadrature schemes. The Journal of Chemical Physics 157 (23) 234106. (10.1063/5.0119622)
- Knowles, P. J. 2022. Perturbation-adapted perturbation theory. The Journal of Chemical Physics 156 011101. (10.1063/5.0079853)
- Knowles, P. J. 2022. The determination of point groups from imprecise molecular geometries. Journal of Mathematical Chemistry 60 , pp.161-171. (10.1007/s10910-021-01302-x)
- Vidal, M. L. , Manby, F. R. and Knowles, P. J. 2022. Polaritonic effects in the vibronic spectrum of molecules in an optical cavity. The Journal of Chemical Physics 156 (20) 204119. (10.1063/5.0089412)
2021
- Wang, Y. , Knowles, P. J. and Wang, J. 2021. Information entropy as a measure of the correlation energy associated with the cumulant. Physical Review A 103 (6) 062808. (10.1103/PhysRevA.103.062808)
- Wang, Y. et al., 2021. Collins conjecture and information entropy in dissociating diatomic molecules. Physical Review A 103 (4) 042816. (10.1103/PhysRevA.103.042816)
2020
- Aïssaoui, L. , Knowles, P. J. and 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. (10.1140/epjd/e2020-10138-0)
- Dresselhaus, T. et al., 2020. Coupling electrons and vibrations in molecular quantum chemistry. The Journal of Chemical Physics 153 (21) 214114. (10.1063/5.0032900)
- Kreplin, D. A. , Knowles, P. J. and Werner, H. 2020. MCSCF optimization revisited. II. Combined first- and second-order orbital optimization for large molecules. The Journal of Chemical Physics 152 (7) 074102. (10.1063/1.5142241)
- Mordovina, U. et al., 2020. Polaritonic coupled-cluster theory. Physical Review Research 2 (2) 023262. (10.1103/PhysRevResearch.2.023262)
- Sibaev, M. et al. 2020. Molecular second-quantized Hamiltonian: electron correlation and non-adiabatic coupling treated on an equal footing. The Journal of Chemical Physics 153 (12) 124102. (10.1063/5.0018930)
- Werner, H. et al., 2020. The Molpro quantum chemistry package. The Journal of Chemical Physics 152 (14) 144107. (10.1063/5.0005081)
2019
- Cooper, B. et al., 2019. Quantemol Electron Collisions (QEC): An enhanced expert system for performing electron molecule collision calculations using the R-matrix method. Atoms 7 (4) 97. (10.3390/atoms7040097)
- Gritsenko, O. V. , Wang, J. and Knowles, P. J. 2019. Symmetry dependence and universality of practical algebraic functionals in density-matrix-functional theory. Physical Review A 99 (4), pp.-. 042516. (10.1103/PhysRevA.99.042516)
- Kreplin, D. A. , Knowles, P. J. and Werner, H. 2019. Second-order MCSCF optimization revisited. I. Improved algorithms for fast and robust second-order CASSCF convergence. Journal of Chemical Physics 150 (19) 194106. (10.1063/1.5094644)
- Polyak, I. et al. 2019. Ultrafast photoinduced dynamics of 1,3-Cyclohexadiene using XMS-CASPT2 surface hopping. Journal of Chemical Theory and Computation 15 (7), pp.3929-3940. (10.1021/acs.jctc.9b00396)
- Polyak, I. et al. 2019. Direct quantum dynamics using variational Gaussian wavepackets and Gaussian process regression. Journal of Chemical Physics 150 (4), pp.-. 041101. (10.1063/1.5086358)
- Watson, N. A. I. et al. 2019. An extended computational study of Criegee intermediate - alcohol reactions. Journal of Physical Chemistry A 123 (1), pp.218-229. (10.1021/acs.jpca.8b09349)
2018
- Bacic, Z. et al., 2018. Precise characterisation of isolated molecules: general discussion. Faraday Discussions 212 , pp.137-155. (10.1039/C8FD90050G)
- Black, J. A. and Knowles, P. J. 2018. Quasi-variational coupled-cluster theory: Performance of perturbative treatments of connected triple excitations. Journal of Chemical Physics 148 (19), pp.-. 194102. (10.1063/1.5006037)
- Black, J. A. and Knowles, P. J. 2018. Statistical analysis of activation and reaction energies with quasi-variational coupled-cluster theory. Molecular Physics 116 (11), pp.1421-1427. (10.1080/00268976.2017.1400698)
- Wang, J. and Knowles, P. J. 2018. Reply to comment on 'Nonuniqueness of algebraic first-order density-matrix functionals'. Physical Review A 97 (2), pp.-. 026502. (10.1103/PhysRevA.97.026502)
2017
- Cooper, B. et al., 2017. Quantum chemistry in dataflow: Density-fitting MP2. Journal of Chemical Theory and Computation 13 (11), pp.5265-5272. (10.1021/acs.jctc.7b00649)
- Hirata, S. et al., 2017. One-particle many-body Green's function theory: Algebraic recursive definitions, linked-diagram theorem, irreducible-diagram theorem, and general-order algorithms. Journal of Chemical Physics 147 (4) 044108. (10.1063/1.4994837)
2016
- Beyer, A. N. et al., 2016. Quantum tunneling rates of gas-phase reactions from on-the-fly instanton calculations. Journal of Physical Chemistry Letters 7 (21), pp.4374-4379. (10.1021/acs.jpclett.6b02115)
2015
- Clary, D. C. , Knowles, P. J. and Tozer, D. J. 2015. Nicholas Charles Handy. 17 June 1941 — 2 October 2012. Biographical Memoirs of Fellows of the Royal Society rsbm20150002. (10.1098/rsbm.2015.0002)
- Knowles, P. J. 2015. Compressive sampling in configuration interaction wavefunctions. Molecular Physics 113 (13-14), pp.1655-1660. (10.1080/00268976.2014.1003621)
- Krylov, A. I. et al., 2015. What Is the price of open-source software?. The Journal of Physical Chemistry Letters 6 (14), pp.2751-2754. (10.1021/acs.jpclett.5b01258)
- Thomas, R. E. et al., 2015. Analytic nuclear forces and molecular properties from full configuration interaction quantum Monte Carlo. Journal of Chemical Physics 143 (5) 054108. (10.1063/1.4927594)
- Wang, J. and Knowles, P. J. 2015. Nonuniqueness of algebraic first-order density-matrix functionals. Physical review A 92 (1) 012520. (10.1103/PhysRevA.92.012520)
2013
- Robinson, J. B. and Knowles, P. J. 2013. Rigorously extensive orbital-invariant renormalized perturbative triples corrections from quasi-variational coupled cluster theory. Journal of Chemical Physics 138 (7) 074104. (10.1063/1.4791636)
2012
- Knowles, P. J. and Robinson, J. B. 2012. Application of the quasi-variational coupled cluster method to the nonlinear optical properties of model hydrogen systems. The Journal of Chemical Physics 137 (5) 054301. (10.1063/1.4738758)
- Robinson, J. B. and Knowles, P. J. 2012. Benchmark quasi-variational coupled cluster calculations of multiple bond breaking. Journal of Chemical Theory and Computation 8 (8), pp.2653-2660. (10.1021/ct300416b)
- Robinson, J. B. and Knowles, P. J. 2012. Breaking multiple covalent bonds with Hartree-Fock-based quantum chemistry: quasi-variational coupled cluster theory with perturbative treatment of triple excitations. Physical Chemistry Chemical Physics 14 (19), pp.6729-6732. (10.1039/c2cp40698e)
- Robinson, J. B. and Knowles, P. J. 2012. Quasi-variational coupled cluster theory. Journal of Chemical Physics 136 (5) 054114. (10.1063/1.3680560)
- Werner, H. et al., 2012. Molpro: a general-purpose quantum chemistry program package. Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (2), pp.242-253. (10.1002/wcms.82)
2011
- Robinson, J. B. and Knowles, P. J. 2011. Approximate variational coupled cluster theory. Journal of Chemical Physics 135 (4) 044113. (10.1063/1.3615060)
- Wang, M. , May, A. J. and Knowles, P. J. 2011. Improved version of parallel programming interface for distributed data with multiple helper servers. Computer Physics Communications 182 (7), pp.1502-1506. (10.1016/j.cpc.2011.03.020)
2010
- Cooper, B. and Knowles, P. J. 2010. Benchmark studies of variational, unitary and extended coupled cluster methods. The Journal of Chemical Physics 133 (23) 234102. (10.1063/1.3520564)
- Knowles, P. J. and Cooper, B. 2010. A linked electron pair functional. The Journal of Chemical Physics 133 (22) 224106. (10.1063/1.3507876)
2009
- Izsák, R. et al. 2009. High accuracy ab initio calculations on reactions of OH with 1-alkenes. The case of propene. Journal of Chemical Theory and Computation 5 (9), pp.2313-2321. (10.1021/ct900133v)
- Knowles, P. J. and Cooper, B. 2009. Pair correlation functionals as approximations to variational coupled cluster. Abstracts of Papers of the American Chemical Society 238
- Wang, M. , May, A. J. and Knowles, P. J. 2009. Parallel programming interface for distributed data. Computer Physics Communications 180 (12), pp.2673-2679. (10.1016/j.cpc.2009.05.002)
2004
- Celani, P. et al., 2004. The CIPT2 method: Coupling of multi-reference configuration interaction and multi-reference perturbation theory. Application to the chromium dimer. Molecular Physics 102 (21-22), pp.2369-2379. (10.1080/00268970412331317788)
- Diehr, M. et al., 2004. Theoretical rovibrational line intensities in the electronic ground state of ozone. Molecular Physics 102 (21-22), pp.2181-2189. (10.1080/00268970410001722993)
- Polly, R. et al., 2004. Fast Hartree-Fock theory using local density fitting approximations. Molecular Physics 102 (21-22), pp.2311-2321. (10.1080/0026897042000274801)
2003
- Polyansky, O. L. et al., 2003. High-Accuracy ab Initio Rotation-Vibration Transitions for Water. Science 299 (5606), pp.539-542. (10.1126/science.1079558)
- Werner, H. , Manby, F. R. and Knowles, P. J. 2003. Fast linear scaling second-order Møller-Plesset perturbation theory (MP2) using local and density fitting approximations. The Journal of Chemical Physics 118 (18), pp.8149-8160. (10.1063/1.1564816)
2001
- Manby, F. R. and Knowles, P. J. 2001. Poisson equation in the Kohn-Sham Coulomb problem. Physical Review Letters 87 (16) 163001. (10.1103/PhysRevLett.87.163001)
- Manby, F. R. , Knowles, P. J. and Lloyd, A. W. 2001. The Poisson equation in density fitting for the Kohn-Sham Coulomb problem. Journal of chemical physics 115 (20), pp.9144-9148. (10.1063/1.1414370)
Articles
- Abraham, V. et al., 2024. Novel perturbative and variational methods for stronger correlations: general discussion. Faraday Discussions 254 , pp.191-215. (10.1039/D4FD90041C)
- Aïssaoui, L. , Knowles, P. J. and 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. (10.1140/epjd/e2020-10138-0)
- Alavi, A. et al., 2024. Stochastic and low-scaling techniques: general discussion. Faraday Discussions 254 , pp.451-499. (10.1039/D4FD90042A)
- Alavi, A. et al., 2024. Correlation in extended systems: general discussion. Faraday Discussions 254 , pp.682-707. (10.1039/D4FD90044H)
- Bacic, Z. et al., 2018. Precise characterisation of isolated molecules: general discussion. Faraday Discussions 212 , pp.137-155. (10.1039/C8FD90050G)
- Beyer, A. N. et al., 2016. Quantum tunneling rates of gas-phase reactions from on-the-fly instanton calculations. Journal of Physical Chemistry Letters 7 (21), pp.4374-4379. (10.1021/acs.jpclett.6b02115)
- Black, J. A. and Knowles, P. J. 2018. Quasi-variational coupled-cluster theory: Performance of perturbative treatments of connected triple excitations. Journal of Chemical Physics 148 (19), pp.-. 194102. (10.1063/1.5006037)
- Black, J. A. and Knowles, P. J. 2018. Statistical analysis of activation and reaction energies with quasi-variational coupled-cluster theory. Molecular Physics 116 (11), pp.1421-1427. (10.1080/00268976.2017.1400698)
- Celani, P. et al., 2004. The CIPT2 method: Coupling of multi-reference configuration interaction and multi-reference perturbation theory. Application to the chromium dimer. Molecular Physics 102 (21-22), pp.2369-2379. (10.1080/00268970412331317788)
- Clary, D. C. , Knowles, P. J. and Tozer, D. J. 2015. Nicholas Charles Handy. 17 June 1941 — 2 October 2012. Biographical Memoirs of Fellows of the Royal Society rsbm20150002. (10.1098/rsbm.2015.0002)
- Cooper, B. et al., 2017. Quantum chemistry in dataflow: Density-fitting MP2. Journal of Chemical Theory and Computation 13 (11), pp.5265-5272. (10.1021/acs.jctc.7b00649)
- Cooper, B. and Knowles, P. J. 2010. Benchmark studies of variational, unitary and extended coupled cluster methods. The Journal of Chemical Physics 133 (23) 234102. (10.1063/1.3520564)
- Cooper, B. et al., 2019. Quantemol Electron Collisions (QEC): An enhanced expert system for performing electron molecule collision calculations using the R-matrix method. Atoms 7 (4) 97. (10.3390/atoms7040097)
- Diehr, M. et al., 2004. Theoretical rovibrational line intensities in the electronic ground state of ozone. Molecular Physics 102 (21-22), pp.2181-2189. (10.1080/00268970410001722993)
- Dresselhaus, T. et al., 2020. Coupling electrons and vibrations in molecular quantum chemistry. The Journal of Chemical Physics 153 (21) 214114. (10.1063/5.0032900)
- Elliott, M. C. et al. 2025. Alkyl groups in organic molecules are NOT inductively electron-releasing. Organic and Biomolecular Chemistry 23 (2), pp.352-359. (10.1039/D4OB01572J)
- Elliott, M. C. et al. 2025. Is there a trend in inductive effect for different alkyl groups?. RSC Advances 15 (27), pp.21780-21784. (10.1039/d5ra03716f)
- Gritsenko, O. V. , Wang, J. and Knowles, P. J. 2019. Symmetry dependence and universality of practical algebraic functionals in density-matrix-functional theory. Physical Review A 99 (4), pp.-. 042516. (10.1103/PhysRevA.99.042516)
- Hansen, A. , Knowles, P. J. and Werner, H. 2025. Accurate calculation of noncovalent interactions using PNO-LCCSD(T)-F12 in Molpro. The Journal of Physical Chemistry A 129 (21), pp.4812-4833. (10.1021/acs.jpca.5c02316)
- Heßelmann, A. et al., 2024. A density‐fitting implementation of the density‐based basis‐set correction method. Journal of Computational Chemistry 45 (15), pp.1247-1253. (10.1002/jcc.27325)
- Hesselmann, A. , Werner, H. and Knowles, P. J. 2022. Thermochemical evaluation of adaptive and fixed density functional theory quadrature schemes. The Journal of Chemical Physics 157 (23) 234106. (10.1063/5.0119622)
- Hirata, S. et al., 2017. One-particle many-body Green's function theory: Algebraic recursive definitions, linked-diagram theorem, irreducible-diagram theorem, and general-order algorithms. Journal of Chemical Physics 147 (4) 044108. (10.1063/1.4994837)
- Irimia, M. et al., 2025. Band structure from the reduced density-matrix functional theory: application to Si and diamond [Letter]. Journal of Chemical Theory and Computation 21 (22), pp.11358-11364. (10.1021/acs.jctc.5c01266)
- Izsák, R. et al. 2009. High accuracy ab initio calculations on reactions of OH with 1-alkenes. The case of propene. Journal of Chemical Theory and Computation 5 (9), pp.2313-2321. (10.1021/ct900133v)
- Knowles, P. J. 2022. Perturbation-adapted perturbation theory. The Journal of Chemical Physics 156 011101. (10.1063/5.0079853)
- Knowles, P. J. 2022. The determination of point groups from imprecise molecular geometries. Journal of Mathematical Chemistry 60 , pp.161-171. (10.1007/s10910-021-01302-x)
- Knowles, P. J. 2015. Compressive sampling in configuration interaction wavefunctions. Molecular Physics 113 (13-14), pp.1655-1660. (10.1080/00268976.2014.1003621)
- Knowles, P. J. and Cooper, B. 2010. A linked electron pair functional. The Journal of Chemical Physics 133 (22) 224106. (10.1063/1.3507876)
- Knowles, P. J. and Cooper, B. 2009. Pair correlation functionals as approximations to variational coupled cluster. Abstracts of Papers of the American Chemical Society 238
- Knowles, P. J. and Robinson, J. B. 2012. Application of the quasi-variational coupled cluster method to the nonlinear optical properties of model hydrogen systems. The Journal of Chemical Physics 137 (5) 054301. (10.1063/1.4738758)
- Kreplin, D. A. , Knowles, P. J. and Werner, H. 2020. MCSCF optimization revisited. II. Combined first- and second-order orbital optimization for large molecules. The Journal of Chemical Physics 152 (7) 074102. (10.1063/1.5142241)
- Kreplin, D. A. , Knowles, P. J. and Werner, H. 2019. Second-order MCSCF optimization revisited. I. Improved algorithms for fast and robust second-order CASSCF convergence. Journal of Chemical Physics 150 (19) 194106. (10.1063/1.5094644)
- Krylov, A. I. et al., 2015. What Is the price of open-source software?. The Journal of Physical Chemistry Letters 6 (14), pp.2751-2754. (10.1021/acs.jpclett.5b01258)
- Lemishko, K. et al., 2025. Machine learning-based estimator for electron impact ionization fragmentation patterns. Journal of Physics D: Applied Physics 58 (10) 105208. (10.1088/1361-6463/ada37e)
- Manby, F. R. and Knowles, P. J. 2001. Poisson equation in the Kohn-Sham Coulomb problem. Physical Review Letters 87 (16) 163001. (10.1103/PhysRevLett.87.163001)
- Manby, F. R. , Knowles, P. J. and Lloyd, A. W. 2001. The Poisson equation in density fitting for the Kohn-Sham Coulomb problem. Journal of chemical physics 115 (20), pp.9144-9148. (10.1063/1.1414370)
- Mordovina, U. et al., 2020. Polaritonic coupled-cluster theory. Physical Review Research 2 (2) 023262. (10.1103/PhysRevResearch.2.023262)
- Polly, R. et al., 2004. Fast Hartree-Fock theory using local density fitting approximations. Molecular Physics 102 (21-22), pp.2311-2321. (10.1080/0026897042000274801)
- Polyak, I. et al. 2019. Ultrafast photoinduced dynamics of 1,3-Cyclohexadiene using XMS-CASPT2 surface hopping. Journal of Chemical Theory and Computation 15 (7), pp.3929-3940. (10.1021/acs.jctc.9b00396)
- Polyak, I. et al. 2019. Direct quantum dynamics using variational Gaussian wavepackets and Gaussian process regression. Journal of Chemical Physics 150 (4), pp.-. 041101. (10.1063/1.5086358)
- Polyansky, O. L. et al., 2003. High-Accuracy ab Initio Rotation-Vibration Transitions for Water. Science 299 (5606), pp.539-542. (10.1126/science.1079558)
- Robinson, J. B. and Knowles, P. J. 2011. Approximate variational coupled cluster theory. Journal of Chemical Physics 135 (4) 044113. (10.1063/1.3615060)
- Robinson, J. B. and Knowles, P. J. 2012. Benchmark quasi-variational coupled cluster calculations of multiple bond breaking. Journal of Chemical Theory and Computation 8 (8), pp.2653-2660. (10.1021/ct300416b)
- Robinson, J. B. and Knowles, P. J. 2012. Breaking multiple covalent bonds with Hartree-Fock-based quantum chemistry: quasi-variational coupled cluster theory with perturbative treatment of triple excitations. Physical Chemistry Chemical Physics 14 (19), pp.6729-6732. (10.1039/c2cp40698e)
- Robinson, J. B. and Knowles, P. J. 2012. Quasi-variational coupled cluster theory. Journal of Chemical Physics 136 (5) 054114. (10.1063/1.3680560)
- Robinson, J. B. and Knowles, P. J. 2013. Rigorously extensive orbital-invariant renormalized perturbative triples corrections from quasi-variational coupled cluster theory. Journal of Chemical Physics 138 (7) 074104. (10.1063/1.4791636)
- Sibaev, M. et al. 2020. Molecular second-quantized Hamiltonian: electron correlation and non-adiabatic coupling treated on an equal footing. The Journal of Chemical Physics 153 (12) 124102. (10.1063/5.0018930)
- Thomas, R. E. et al., 2015. Analytic nuclear forces and molecular properties from full configuration interaction quantum Monte Carlo. Journal of Chemical Physics 143 (5) 054108. (10.1063/1.4927594)
- Vidal, M. L. , Manby, F. R. and Knowles, P. J. 2022. Polaritonic effects in the vibronic spectrum of molecules in an optical cavity. The Journal of Chemical Physics 156 (20) 204119. (10.1063/5.0089412)
- Wang, J. and Knowles, P. J. 2018. Reply to comment on 'Nonuniqueness of algebraic first-order density-matrix functionals'. Physical Review A 97 (2), pp.-. 026502. (10.1103/PhysRevA.97.026502)
- Wang, J. and Knowles, P. J. 2015. Nonuniqueness of algebraic first-order density-matrix functionals. Physical review A 92 (1) 012520. (10.1103/PhysRevA.92.012520)
- Wang, M. , May, A. J. and Knowles, P. J. 2011. Improved version of parallel programming interface for distributed data with multiple helper servers. Computer Physics Communications 182 (7), pp.1502-1506. (10.1016/j.cpc.2011.03.020)
- Wang, M. , May, A. J. and Knowles, P. J. 2009. Parallel programming interface for distributed data. Computer Physics Communications 180 (12), pp.2673-2679. (10.1016/j.cpc.2009.05.002)
- Wang, Y. , Knowles, P. J. and Wang, J. 2021. Information entropy as a measure of the correlation energy associated with the cumulant. Physical Review A 103 (6) 062808. (10.1103/PhysRevA.103.062808)
- Wang, Y. et al., 2021. Collins conjecture and information entropy in dissociating diatomic molecules. Physical Review A 103 (4) 042816. (10.1103/PhysRevA.103.042816)
- Watson, N. A. I. et al. 2019. An extended computational study of Criegee intermediate - alcohol reactions. Journal of Physical Chemistry A 123 (1), pp.218-229. (10.1021/acs.jpca.8b09349)
- Werner, H. et al., 2020. The Molpro quantum chemistry package. The Journal of Chemical Physics 152 (14) 144107. (10.1063/5.0005081)
- Werner, H. et al., 2012. Molpro: a general-purpose quantum chemistry program package. Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (2), pp.242-253. (10.1002/wcms.82)
- Werner, H. , Manby, F. R. and Knowles, P. J. 2003. Fast linear scaling second-order Møller-Plesset perturbation theory (MP2) using local and density fitting approximations. The Journal of Chemical Physics 118 (18), pp.8149-8160. (10.1063/1.1564816)
Research
My research is focused on new methods, approximations and algorithms in computational molecular electronic structure theory, and our work includes contributions to
- Full configuration interaction methods and their application in benchmarks, including studies of perturbation theory
- Multiconfigurational self-consistent field and multireference configuration interaction methods
- Perturbative and coupled-cluster methods for open-shell and strongly-correlated systems
- Density-fitting methods
- Quasi-diabatic states
- Damped long-range intermolecular interactions
Some of these methods are in widespread use through dissemination as part of the Molpro software package.
Current research themes include non-adiabatic effects in photochemistry, and the construction of conceptual models for chemical reactions.
Biography
PhD, University of Cambridge (1984, N. C. Handy, Multiconfiguration self-consistent field theory). Research Fellow, St. Catharine's College Cambridge (1983-9). Postdoctoral Research Fellow, University of Western Ontario (1985-6). SERC Advanced Research Fellow, University of Cambridge (1987-9). Lecturer in Chemistry, University of Sussex (1989-95). Professor of Theoretical Chemistry, University of Birmingham (1995-2004). Appointed as Professor of Theoretical Chemistry, Cardiff in 2004. RSC Harrison Memorial Prize (1988); RSC Marlow Medal (1994); RSC Industrially-sponsored Award in Computational Chemistry (2003); Fellow, Learned Society of Wales (2011); Member, International Academy of Quantum Molecular Sciences (2018).
