Peter J. Knowles, Ph.D - Publications

Affiliations: 
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 
Area:
Theoretical and computational chemistry
Website:
http://www.cardiff.ac.uk/people/view/38535-knowles-peter

51 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Kreplin DA, Knowles PJ, Werner HJ. MCSCF optimization revisited. II. Combined first- and second-order orbital optimization for large molecules. The Journal of Chemical Physics. 152: 074102. PMID 32087666 DOI: 10.1063/1.5142241  1
2019 Kreplin DA, Knowles PJ, Werner HJ. Second-order MCSCF optimization revisited. I. Improved algorithms for fast and robust second-order CASSCF convergence. The Journal of Chemical Physics. 150: 194106. PMID 31117783 DOI: 10.1063/1.5094644  1
2015 Krylov AI, Herbert JM, Furche F, Head-Gordon M, Knowles PJ, Lindh R, Manby FR, Pulay P, Skylaris CK, Werner HJ. What Is the Price of Open-Source Software? The Journal of Physical Chemistry Letters. 6: 2751-4. PMID 26266858 DOI: 10.1021/acs.jpclett.5b01258  1
2015 Thomas RE, Opalka D, Overy C, Knowles PJ, Alavi A, Booth GH. Analytic nuclear forces and molecular properties from full configuration interaction quantum Monte Carlo. The Journal of Chemical Physics. 143: 054108. PMID 26254643 DOI: 10.1063/1.4927594  0.64
2015 Wang J, Knowles PJ. Nonuniqueness of algebraic first-order density-matrix functionals Physical Review a - Atomic, Molecular, and Optical Physics. 92. DOI: 10.1103/PhysRevA.92.012520  0.64
2015 Helgaker T, Knowles PJ, Lee TJ, Rice JE, Tozer DJ. Foreword Molecular Physics. 113: 1509-1510. DOI: 10.1080/00268976.2015.1047162  0.56
2015 Knowles PJ. Compressive sampling in configuration interaction wavefunctions Molecular Physics. 113: 1655-1660. DOI: 10.1080/00268976.2014.1003621  0.64
2015 Krylov AI, Herbert JM, Furche F, Head-Gordon M, Knowles PJ, Lindh R, Manby FR, Pulay P, Skylaris CK, Werner HJ. What is the price of open-source software? Journal of Physical Chemistry Letters. 6: 2751-2754. DOI: 10.1021/acs.jpclett.5b01258  0.64
2013 Robinson JB, Knowles PJ. Rigorously extensive orbital-invariant renormalized perturbative triples corrections from quasi-variational coupled cluster theory. The Journal of Chemical Physics. 138: 074104. PMID 23444994 DOI: 10.1063/1.4791636  0.64
2012 Robinson JB, Knowles PJ. Application of the quasi-variational coupled cluster method to the nonlinear optical properties of model hydrogen systems. The Journal of Chemical Physics. 137: 054301. PMID 22894342 DOI: 10.1063/1.4738758  0.64
2012 Robinson JB, Knowles PJ. 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 : Pccp. PMID 22498890 DOI: 10.1039/c2cp40698e  0.64
2012 Robinson JB, Knowles PJ. Quasi-variational coupled cluster theory. The Journal of Chemical Physics. 136: 054114. PMID 22320732 DOI: 10.1063/1.3680560  0.64
2012 Robinson JB, Knowles PJ. Benchmark quasi-variational coupled cluster calculations of multiple bond breaking Journal of Chemical Theory and Computation. 8: 2653-2660. DOI: 10.1021/ct300416b  0.64
2012 Werner HJ, Knowles PJ, Knizia G, Manby FR, Schütz M. Molpro: A general-purpose quantum chemistry program package Wiley Interdisciplinary Reviews: Computational Molecular Science. 2: 242-253. DOI: 10.1002/wcms.82  0.64
2011 Robinson JB, Knowles PJ. Approximate variational coupled cluster theory. The Journal of Chemical Physics. 135: 044113. PMID 21806096 DOI: 10.1063/1.3615060  0.64
2011 Wang M, May AJ, Knowles PJ. Improved version of parallel programming interface for distributed data with multiple helper servers Computer Physics Communications. 182: 1502-1506. DOI: 10.1016/j.cpc.2011.03.020  0.64
2010 Cooper B, Knowles PJ. Benchmark studies of variational, unitary and extended coupled cluster methods. The Journal of Chemical Physics. 133: 234102. PMID 21186853 DOI: 10.1063/1.3520564  0.64
2010 Knowles PJ, Cooper B. A linked electron pair functional. The Journal of Chemical Physics. 133: 224106. PMID 21171682 DOI: 10.1063/1.3507876  0.64
2010 Werner HJ, Knowles PJ, Rauhut G, Stoll H. Molecular Physics: Editorial Molecular Physics. 108: 221-222. DOI: 10.1080/00268971003718284  0.64
2009 Izsák R, Szőri M, Knowles PJ, Viskolcz B. High Accuracy ab Initio Calculations on Reactions of OH with 1-Alkenes. The Case of Propene. Journal of Chemical Theory and Computation. 5: 2313-21. PMID 26616616 DOI: 10.1021/ct900133v  0.64
2009 Wang M, May AJ, Knowles PJ. Parallel programming interface for distributed data Computer Physics Communications. 180: 2673-2679. DOI: 10.1016/j.cpc.2009.05.002  0.64
2004 Polly R, Werner HJ, Manby FR, Knowles PJ. Fast Hartree-Fock theory using local density fitting approximations Molecular Physics. 102: 2311-2321. DOI: 10.1080/0026897042000274801  0.64
2004 Celani P, Stoll H, Werner HJ, Knowles PJ. The CIPT2 method: Coupling of multi-reference configuration interaction and multi-reference perturbation theory. Application to the chromium dimer Molecular Physics. 102: 2369-2379. DOI: 10.1080/00268970412331317788  0.64
2004 Diehr M, Rosmus P, Carter S, Knowles PJ. Theoretical rovibrational line intensities in the electronic ground state of ozone Molecular Physics. 102: 2181-2189. DOI: 10.1080/00268970410001722993  0.64
2003 Polyansky OL, Császár AG, Shirin SV, Zobov NF, Barletta P, Tennyson J, Schwenke DW, Knowles PJ. High-accuracy ab initio rotation-vibration transitions for water. Science (New York, N.Y.). 299: 539-42. PMID 12543967 DOI: 10.1126/science.1079558  0.64
2003 Werner HJ, Manby FR, Knowles PJ. Fast linear scaling second-order Møller-Plesset perturbation theory (MP2) using local and density fitting approximations Journal of Chemical Physics. 118: 8149-8160. DOI: 10.1063/1.1564816  0.64
2001 Manby FR, Knowles PJ. Poisson equation in the Kohn-Sham Coulomb problem. Physical Review Letters. 87: 163001. PMID 11690203  0.64
2001 Aoiz FJ, Bañares L, Castillo JF, Brouard M, Denzer W, Vallance C, Honvault P, Launay JM, Dobbyn AJ, Knowles PJ. Insertion and abstraction pathways in the reaction O(1D2) + H2-->OH+H. Physical Review Letters. 86: 1729-32. PMID 11290234  0.52
2001 Aoiz FJ, Bañares L, Castillo JF, Brouard M, Denzer W, Vallance C, Honvault P, Launay JM, Dobbyn AJ, Knowles PJ. Insertion and abstraction pathways in the reaction O(1D2) + H2 → OH + H Physical Review Letters. 86: 1729-1732. DOI: 10.1103/PhysRevLett.86.1729  0.64
2001 Léonard C, Carter S, Handy NC, Knowles PJ. Theoretical determination of the vibrational levels of NH3 + and its isotopomers Molecular Physics. 99: 1335-1346. DOI: 10.1080/00268970110052928  0.64
2001 Manby FR, Knowles PJ, Lloyd AW. The poisson equation in density fitting for the Kohn-Sham coulomb problem Journal of Chemical Physics. 115: 9144-9148. DOI: 10.1063/1.1414370  0.64
2001 Van Mourik T, Harris GJ, Polyansky OL, Tennyson J, Császár AG, Knowles PJ. Ab initio global potential, dipole, adiabatic, and relativistic correction surfaces for the HCN-HNC system Journal of Chemical Physics. 115: 3706-3718. DOI: 10.1063/1.1383586  0.64
2001 Strange R, Manby FR, Knowles PJ. Automatic code generation in density functional theory Computer Physics Communications. 136: 310-318. DOI: 10.1016/S0010-4655(01)00148-5  0.64
2001 Manby FR, Tuckett RP, Knowles PJ. A theoretical study of the electronic spectroscopy of the SiF3 radical Chemical Physics Letters. 342: 599-602. DOI: 10.1016/S0009-2614(01)00633-9  0.64
2001 Manby FR, Knowles PJ, Lloyd AW. Density matrix functional theory in average and relative coordinates Chemical Physics Letters. 335: 409-419. DOI: 10.1016/S0009-2614(01)00075-6  0.64
2000 Berning A, Schweizer M, Werner HJ, Knowles PJ, Palmieri P. Spin-orbit matrix elements for internally contracted multireference configuration interaction wavefunctions Molecular Physics. 98: 1823-1833. DOI: 10.1080/00268970050177710  0.64
2000 Caratzoulas S, Knowles PJ. Critical analysis of the Colle-Salvetti model for electron correlation in closed shell systems: Pair correlations Molecular Physics. 98: 1811-1821. DOI: 10.1080/00268970050177701  0.64
2000 Chambaud G, Gritli H, Rosmus P, Werner HJ, Knowles PJ. The ion-molecule reaction O+ (4S) + N2(X1Σ+) → NO+ (X1Σ+, v′) + N(4S) and the predissociation of the A2Σ+ and B2Π states of N2O+ Molecular Physics. 98: 1793-1802. DOI: 10.1080/00268970050177684  0.64
2000 Robbe JM, Monnerville M, Chambaud G, Rosmus P, Knowles PJ. Theoretical spectroscopic data of the HO2/+ ion Chemical Physics. 252: 9-16. DOI: 10.1016/S0301-0104(99)00350-X  0.64
2000 Doltsinis NL, Knowles PJ. Theoretical photoabsorption spectra of Ar n + clusters Chemical Physics Letters. 325: 648-654.  0.64
2000 Linnartz H, Verdes D, Knowles PJ, Lakin NM, Rosmus P, Maier JP. Linear and centrosymmetric N2⋯Ar+⋯N2 Journal of Chemical Physics. 113: 895-898.  0.64
2000 Manby FR, Knowles PJ. An exchange functional for accurate virtual orbital energies Journal of Chemical Physics. 112: 7002-7007.  0.64
2000 Nicklass A, Peterson KA, Berning A, Werner HJ, Knowles PJ. Convergence of Breit-Pauli spin-orbit matrix elements with basis set size and configuration interaction space: The halogen atoms F, Cl, and Br Journal of Chemical Physics. 112: 5624-5632.  0.64
1999 Ouazbir M, Chambaud G, Rosmus P, Knowles PJ. Ro-vibronic states of the NCS radical in the X 2Π state Physical Chemistry Chemical Physics. 1: 2649-2655. DOI: 10.1039/a901223k  0.64
1999 Dobbyn AJ, Connor JNL, Besley NA, Knowles PJ, Schatz GC. Coupled ab initio potential energy surfaces for the reaction Cl(2P) + HCl → ClH + Cl(2P) Physical Chemistry Chemical Physics. 1: 957-966. DOI: 10.1039/a808183b  0.64
1999 Doltsinis NL, Knowles PJ, Naumkin FY. Induced dipole-induced dipole interactions in Arn + clusters Molecular Physics. 96: 749-755.  0.64
1999 Verdes D, Linnartz H, Maier JP, Botschwina P, Oswald R, Rosmus P, Knowles PJ. Spectroscopic and theoretical characterization of linear centrosymmetric N≡N· ·H+· · N≡N Journal of Chemical Physics. 111: 8400-8403.  0.64
1999 Panten D, Chambaud G, Rosmus P, Knowles PJ. Rovibronic states of the X 2Π state of CCO - Chemical Physics Letters. 311: 390-394.  0.64
1999 Manby FR, Knowles PJ. A real-space perturbation theory for electronic correlation Chemical Physics Letters. 310: 561-567.  0.64
1999 Doltsinis NL, Knowles PJ. Theoretical photoabsorption spectrum of Ar 3 + Chemical Physics Letters. 301: 241-247.  0.64
1998 Manby FR, Knowles PJ. A perturbation theory using a local potential from Hartree-Fock orbitals Chemical Physics Letters. 296: 1-7.  0.64
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