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Elliott, Mark C. ORCID: https://orcid.org/0000-0003-0132-0818, Hughes, Colan E., Knowles, Peter J. ORCID: https://orcid.org/0000-0003-4657-6331 and Ward, Benjamin D. ORCID: https://orcid.org/0000-0003-1406-5940 2025. Is there a trend in inductive effect for different alkyl groups? RSC Advances 15 (27) , pp. 21780-21784. 10.1039/d5ra03716f
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Hansen, Andreas, Knowles, Peter J. ORCID: https://orcid.org/0000-0003-4657-6331 and Werner, Hans-Joachim 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
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Lemishko, Kateryna, Armstrong, Gregory S. J., Mohr, Sebastian, Nelson, Anna, Tennyson, Jonathan and Knowles, Peter J. ORCID: https://orcid.org/0000-0003-4657-6331 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
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Elliott, Mark C. ORCID: https://orcid.org/0000-0003-0132-0818, Hughes, Colan E., Knowles, Peter J. ORCID: https://orcid.org/0000-0003-4657-6331 and Ward, Benjamin D. ORCID: https://orcid.org/0000-0003-1406-5940 2025. Alkyl groups in organic molecules are NOT inductively electron-releasing. Organic and Biomolecular Chemistry 23 (2) , pp. 352-359. 10.1039/D4OB01572J
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Alavi, Ali, Allen, Marcus, Atalar, Kemal, Berkelbach, Timothy C., Booth, George H., Burton, Hugh G. A., Chan, Garnet Kin-Lic, Craciunescu, Luca, Danilov, Don, Dobrautz, Werner, Evangelista, Francesco A., Filip, Maria-Andreea, Giner, Emmanuel, Greene-Diniz, Gabriel, Grüneis, Andreas, Guo, Yang, Harsha, Gaurav, Ibrahim, Basil, Kapil, Venkat, Kats, Daniel, Knowles, Peter J. ORCID: https://orcid.org/0000-0003-4657-6331, Lepetit, Marie-Bernadette, Liao, Ke, Li Manni, Giovanni, Loos, Pierre-François, Magnusson, Erika, Marie, Antoine, Mejuto-Zaera, Carlos, Neese, Frank, Nejad, Arman, Neufeld, Verena A., Pernal, Katarzyna, Plasser, Felix, Prentice, Andrew W., Ravindran, Visagan, Rehman, Umatur, Reiher, Markus, Schilling, Christian, Scuseria, Gustavo, Shee, James, Shi, Benjamin X., Szenes, Kalman, Tew, David P., Thom, Alex J. W., Wang, Zikuan, Zgid, Dominika, Zhu, Andrew and Zwijnenburg, Martijn A. 2024. Stochastic and low-scaling techniques: general discussion. Faraday Discussions 254 , pp. 451-499. 10.1039/D4FD90042A

Alavi, Ali, Atalar, Kemal, Berkelbach, Timothy C., Booth, George H., Chan, Garnet Kin-Lic, Evangelista, Francesco A., Goldzak, Tamar, Grüneis, Andreas, Harsha, Gaurav, Kapil, Venkat, Knowles, Peter ORCID: https://orcid.org/0000-0003-4657-6331, Lepetit, Marie-Bernadette, Liebert, Julia, Nejad, Arman, Neufeld, Verena A., Novoa, Trinidad, Pernal, Katarzyna, Plasser, Felix, Rehman, Umatur, Shi, Benjamin X., Tew, David P., Wang, Zikuan, Mejuto-Zaera, Carlos, Zgid, Dominika, Zhu, Andrew, Zhu, Tianyu and Zwijnenburg, Martijn A. 2024. Correlation in extended systems: general discussion. Faraday Discussions 254 , pp. 682-707. 10.1039/D4FD90044H

Abraham, Vibin, Atalar, Kemal, Berard, Kenneth O., Booth, George H., Burton, Hugh G. A., Chan, Garnet K.-L., Evangelista, Francesco A., Filip, Maria-Andreea, Giner, Emmanuel, Gunasekera, Alexander, Knowles, Peter J. ORCID: https://orcid.org/0000-0003-4657-6331, Lepetit, Marie-Bernadette, Liao, Ke, Loos, Pierre-François, Magnusson, Erika, Mayhall, Nicholas J., Mejuto-Zaera, Carlos, Neese, Frank, Neufeld, Verena A., Ntola, Pinkie, Plasser, Felix, Ravindran, Visagan, Schilling, Christian, Scuseria, Gustavo, Shee, James, Shi, Benjamin X., Tew, David P., Thom, Alex J. W., Wang, Zikuan and Zgid, Dominika 2024. Novel perturbative and variational methods for stronger correlations: general discussion. Faraday Discussions 254 , pp. 191-215. 10.1039/D4FD90041C

Heßelmann, Andreas, Giner, Emmanuel, Reinhardt, Peter, Knowles, Peter J. ORCID: https://orcid.org/0000-0003-4657-6331, Werner, Hans‐Joachim and Toulouse, Julien 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
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Hesselmann, Andreas, Werner, Hans-Joachim and Knowles, Peter J. ORCID: https://orcid.org/0000-0003-4657-6331 2022. Thermochemical evaluation of adaptive and fixed density functional theory quadrature schemes. The Journal of Chemical Physics 157 (23) , 234106. 10.1063/5.0119622
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Vidal, Marta L., Manby, Frederick Roy and Knowles, Peter J. ORCID: https://orcid.org/0000-0003-4657-6331 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
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Knowles, Peter J. ORCID: https://orcid.org/0000-0003-4657-6331 2022. The determination of point groups from imprecise molecular geometries. Journal of Mathematical Chemistry 60 , pp. 161-171. 10.1007/s10910-021-01302-x
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Knowles, Peter J. ORCID: https://orcid.org/0000-0003-4657-6331 2022. Perturbation-adapted perturbation theory. The Journal of Chemical Physics 156 , 011101. 10.1063/5.0079853
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Wang, Yu, Knowles, P. J. ORCID: https://orcid.org/0000-0003-4657-6331 and Wang, Jian 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
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Wang, Yu, Wang, Feng, Sheng, Xiaowei, Yu, Yafei, Knowles, P. J. ORCID: https://orcid.org/0000-0003-4657-6331 and Wang, Jian 2021. Collins conjecture and information entropy in dissociating diatomic molecules. Physical Review A 103 (4) , 042816. 10.1103/PhysRevA.103.042816
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Dresselhaus, Thomas, Bungey, Callum B. A., Knowles, Peter J. ORCID: https://orcid.org/0000-0003-4657-6331 and Manby, Frederick R. 2020. Coupling electrons and vibrations in molecular quantum chemistry. The Journal of Chemical Physics 153 (21) , 214114. 10.1063/5.0032900
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Sibaev, Marat, Polyak, Iakov ORCID: https://orcid.org/0000-0002-2894-0657, Manby, Frederick R. and Knowles, Peter J. ORCID: https://orcid.org/0000-0003-4657-6331 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
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Mordovina, Uliana, Bungey, Callum, Appel, Heiko, Knowles, Peter J. ORCID: https://orcid.org/0000-0003-4657-6331, Rubio, Angel and Manby, Frederick R. 2020. Polaritonic coupled-cluster theory. Physical Review Research 2 (2) , 023262. 10.1103/PhysRevResearch.2.023262
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Aïssaoui, Lamia, Knowles, Peter J. ORCID: https://orcid.org/0000-0003-4657-6331 and Bouledroua, Moncef 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
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Werner, Hans-Joachim, Knowles, Peter J. ORCID: https://orcid.org/0000-0003-4657-6331, Manby, Frederick R., Black, Joshua A., Doll, Klaus, Heßelmann, Andreas, Kats, Daniel, Köhn, Andreas, Korona, Tatiana, Kreplin, David A., Ma, Qianli, Miller, Thomas F., Mitrushchenkov, Alexander, Peterson, Kirk A., Polyak, Iakov ORCID: https://orcid.org/0000-0002-2894-0657, Rauhut, Guntram and Sibaev, Marat 2020. The Molpro quantum chemistry package. The Journal of Chemical Physics 152 (14) , 144107. 10.1063/5.0005081
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Kreplin, David A., Knowles, Peter J. ORCID: https://orcid.org/0000-0003-4657-6331 and Werner, Hans-Joachim 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
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Cooper, Bridgette, Tudorovskaya, Maria, Mohr, Sebastian, O'Hare, Aran, Hanicinec, Martin, Dzarasova, Anna, Gorfinkiel, Jimena D., Benda, Jakub, Masín, Zdenek, Al-Refaie, Ahmed F., Knowles, Peter J. ORCID: https://orcid.org/0000-0003-4657-6331 and Tennyson, Jonathan 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
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Polyak, Iakov ORCID: https://orcid.org/0000-0002-2894-0657, Hutton, Lewis, Crespo-Otero, Rachel, Barbatti, Mario and Knowles, Peter J. ORCID: https://orcid.org/0000-0003-4657-6331 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
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Kreplin, David A., Knowles, Peter J. ORCID: https://orcid.org/0000-0003-4657-6331 and Werner, Hans-Joachim 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
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Gritsenko, Oleg V., Wang, Jian and Knowles, Peter J. ORCID: https://orcid.org/0000-0003-4657-6331 2019. Symmetry dependence and universality of practical algebraic functionals in density-matrix-functional theory. Physical Review A 99 (4) , -. 10.1103/PhysRevA.99.042516
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Polyak, Iakov ORCID: https://orcid.org/0000-0002-2894-0657, Richings, Gareth W., Habershon, Scott and Knowles, Peter J. ORCID: https://orcid.org/0000-0003-4657-6331 2019. Direct quantum dynamics using variational Gaussian wavepackets and Gaussian process regression. Journal of Chemical Physics 150 (4) , -. 10.1063/1.5086358
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Watson, Nathan A. I., Black, Joshua A., Stonelake, Thomas M., Knowles, Peter J. ORCID: https://orcid.org/0000-0003-4657-6331 and Beames, Joseph M ORCID: https://orcid.org/0000-0002-5508-8236 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
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Bacic, Zlatko, Benoit, David, Besemer, Matthieu, Bowman, Joel, Bradforth, Stephen, Clary, David, Donovan, Robert, Fischer, Ingo, Gianturco, Francesco, Hochlaf, Majdi, Houston, Paul, Knowles, Peter ORCID: https://orcid.org/0000-0003-4657-6331, Leone, Stephen, Linguerri, Roberto, Manthe, Uwe, McCoy, Anne B., Petersen, Jens, Richardson, Jeremy, Shan, Xiao, Slaví?ek, Petr, Stoecklin, Thierry, Szalewicz, Krzysztof, van der Avoird, Ad, Wester, Roland, Worth, Graham and Zehnacker-Rentien, Anne 2018. Precise characterisation of isolated molecules: general discussion. Faraday Discussions 212 , pp. 137-155. 10.1039/C8FD90050G
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Black, Joshua A. and Knowles, Peter J. ORCID: https://orcid.org/0000-0003-4657-6331 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
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Black, Joshua A. and Knowles, Peter J. ORCID: https://orcid.org/0000-0003-4657-6331 2018. Quasi-variational coupled-cluster theory: Performance of perturbative treatments of connected triple excitations. Journal of Chemical Physics 148 (19) , -. 10.1063/1.5006037
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Wang, Jian and Knowles, Peter J. ORCID: https://orcid.org/0000-0003-4657-6331 2018. Reply to comment on 'Nonuniqueness of algebraic first-order density-matrix functionals'. Physical Review A 97 (2) , -. 10.1103/PhysRevA.97.026502
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Cooper, Bridgette, Girdlestone, Stephen, Burovskiy, Pavel, Gaydadjiev, Georgi, Averbukh, Vitali, Knowles, Peter J. ORCID: https://orcid.org/0000-0003-4657-6331 and Luk, Wayne 2017. Quantum chemistry in dataflow: Density-fitting MP2. Journal of Chemical Theory and Computation 13 (11) , pp. 5265-5272. 10.1021/acs.jctc.7b00649
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Hirata, So, Doran, Alexander E., Knowles, Peter J. ORCID: https://orcid.org/0000-0003-4657-6331 and Ortiz, J. V. 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
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Beyer, Adrian N., Richardson, Jeremy O., Knowles, Peter J. ORCID: https://orcid.org/0000-0003-4657-6331, Rommel, Judith and Althorpe, Stuart C. 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
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Thomas, Robert E., Opalka, Daniel, Overy, Catherine, Knowles, Peter J. ORCID: https://orcid.org/0000-0003-4657-6331, Alavi, Ali and Booth, George H. 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
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Wang, Jian and Knowles, Peter James ORCID: https://orcid.org/0000-0003-4657-6331 2015. Nonuniqueness of algebraic first-order density-matrix functionals. Physical review A 92 (1) , 012520. 10.1103/PhysRevA.92.012520
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Krylov, Anna I., Herbert, John M., Furche, Filipp, Head-Gordon, Martin, Knowles, Peter James ORCID: https://orcid.org/0000-0003-4657-6331, Lindh, Roland, Manby, Frederick R., Pulay, Peter, Skylaris, Chris-Kriton and Werner, Hans-Joachim 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

Clary, David C., Knowles, Peter James ORCID: https://orcid.org/0000-0003-4657-6331 and Tozer, David 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, Peter James ORCID: https://orcid.org/0000-0003-4657-6331 2015. Compressive sampling in configuration interaction wavefunctions. Molecular Physics 113 (13-14) , pp. 1655-1660. 10.1080/00268976.2014.1003621
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Robinson, James Baden and Knowles, Peter James ORCID: https://orcid.org/0000-0003-4657-6331 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
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Knowles, Peter James ORCID: https://orcid.org/0000-0003-4657-6331 and Robinson, James Baden 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
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Robinson, James Baden and Knowles, Peter James ORCID: https://orcid.org/0000-0003-4657-6331 2012. Quasi-variational coupled cluster theory. Journal of Chemical Physics 136 (5) , 054114. 10.1063/1.3680560
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Robinson, James Baden and Knowles, Peter James ORCID: https://orcid.org/0000-0003-4657-6331 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, James Baden and Knowles, Peter James ORCID: https://orcid.org/0000-0003-4657-6331 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
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Werner, Hans-Joachim, Knowles, Peter James ORCID: https://orcid.org/0000-0003-4657-6331, Knizia, Gerald, Manby, Frederick R. and Schütz, Martin 2012. Molpro: a general-purpose quantum chemistry program package. Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (2) , pp. 242-253. 10.1002/wcms.82

Robinson, James B. and Knowles, Peter James ORCID: https://orcid.org/0000-0003-4657-6331 2011. Approximate variational coupled cluster theory. Journal of Chemical Physics 135 (4) , 044113. 10.1063/1.3615060
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Wang, Manhui ORCID: https://orcid.org/0000-0003-1253-3368, May, Andrew James and Knowles, Peter James ORCID: https://orcid.org/0000-0003-4657-6331 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

Knowles, Peter James ORCID: https://orcid.org/0000-0003-4657-6331 and Cooper, Bridgette 2010. A linked electron pair functional. The Journal of Chemical Physics 133 (22) , 224106. 10.1063/1.3507876
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Cooper, Bridgette and Knowles, Peter James ORCID: https://orcid.org/0000-0003-4657-6331 2010. Benchmark studies of variational, unitary and extended coupled cluster methods. The Journal of Chemical Physics 133 (23) , 234102. 10.1063/1.3520564
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Knowles, Peter James ORCID: https://orcid.org/0000-0003-4657-6331 and Cooper, Bridgette 2009. Pair correlation functionals as approximations to variational coupled cluster. Abstracts of Papers of the American Chemical Society 238

Izsák, Róbert, Szőri, Milán, Knowles, Peter James ORCID: https://orcid.org/0000-0003-4657-6331 and Viskolcz, Béla 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

Wang, Manhui ORCID: https://orcid.org/0000-0003-1253-3368, May, Andrew James and Knowles, Peter James ORCID: https://orcid.org/0000-0003-4657-6331 2009. Parallel programming interface for distributed data. Computer Physics Communications 180 (12) , pp. 2673-2679. 10.1016/j.cpc.2009.05.002

Diehr, Matthieu, Rosmus, Pavel, Carter, Stuart and Knowles, Peter James ORCID: https://orcid.org/0000-0003-4657-6331 2004. Theoretical rovibrational line intensities in the electronic ground state of ozone. Molecular Physics 102 (21-22) , pp. 2181-2189. 10.1080/00268970410001722993

Polly, Robert, Werner, Hans-Joachim, Manby, Frederick R. and Knowles, Peter James ORCID: https://orcid.org/0000-0003-4657-6331 2004. Fast Hartree-Fock theory using local density fitting approximations. Molecular Physics 102 (21-22) , pp. 2311-2321. 10.1080/0026897042000274801

Celani, P, Stoll, H, Werner, H.J. and Knowles, Peter ORCID: https://orcid.org/0000-0003-4657-6331 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

Werner, Hans-Joachim, Manby, Frederick R. and Knowles, Peter James ORCID: https://orcid.org/0000-0003-4657-6331 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

Polyansky, Oleg L., Csaszar, Attila G., Shirin, Sergei V., Zobov, Nikolai F., Barletta, Paolo, Tennyson, Jonathan, Schwenke, David W. and Knowles, Peter James ORCID: https://orcid.org/0000-0003-4657-6331 2003. High-Accuracy ab Initio Rotation-Vibration Transitions for Water. Science 299 (5606) , pp. 539-542. 10.1126/science.1079558

Manby, F. R. and Knowles, Peter James ORCID: https://orcid.org/0000-0003-4657-6331 2001. Poisson equation in the Kohn-Sham Coulomb problem. Physical Review Letters 87 (16) , 163001. 10.1103/PhysRevLett.87.163001
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Manby, F. R., Knowles, Peter James ORCID: https://orcid.org/0000-0003-4657-6331 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
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This list was generated on Tue Oct 28 10:32:32 2025 GMT.


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