Cardiff University | Prifysgol Caerdydd ORCA
Online Research @ Cardiff 
WelshClear Cookie - decide language by browser settings

Browse by Current Cardiff authors

[up] Up a level
Number of items: 52.

Elliott, Mark ORCID: https://orcid.org/0000-0003-0132-0818, Hughes, Colan E., Knowles, Peter James ORCID: https://orcid.org/0000-0003-4657-6331 and Ward, Benjamin D. ORCID: https://orcid.org/0000-0003-1406-5940 2024. Alkyl groups in organic molecules are NOT inductively electron-releasing. Organic and Biomolecular Chemistry 10.1039/D4OB01572J
file

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
file

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
file

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
file

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
file

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
file

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
file

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
file

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
file

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
file

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
file

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
file

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
filefile

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
filefile

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
file

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
filefile

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
filefile

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
file

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
filefile

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
file

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
file

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
file

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
file

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
file

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
file

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
file

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
file

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
file

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
file

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
file

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
file

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
file

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
file

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
file

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
file

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
file

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
file

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
file

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
file

This list was generated on Thu Dec 19 05:33:59 2024 GMT.


Maintained by Cardiff University Information Services