Peter Knowles

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Fred ManbyIambic TherapeuticsVerifierad e-postadress på iambic.ai
Martin SchützProfessor of Theoretical Chemistry, University of RegensburgVerifierad e-postadress på chemie.uni-regensburg.de
Gerald KniziaAssistant Professor, Pennsylvania State UniversityVerifierad e-postadress på psu.edu
Roger AmosAustralian National UniversityVerifierad e-postadress på anu.edu.au
David KreplinFraunhofer IPAVerifierad e-postadress på ipa.fraunhofer.de
Joshua A BlackMestrelab ResearchVerifierad e-postadress på mestrelab.com
Jonathan TennysonUniversity College LondonVerifierad e-postadress på ucl.ac.uk
Kirk A PetersonProfessor of Chemistry, Washington State UniversityVerifierad e-postadress på wsu.edu
Bridgette CooperVerifierad e-postadress på ucl.ac.uk
Polyansky olleading research fellow IAP,Russia, Nizhny Novgorod, Honorary Professor, UCL, London UKVerifierad e-postadress på ucl.ac.uk
Attila G. CsászárProfessor of Chemistry, Eötvös UniversityVerifierad e-postadress på ttk.elte.hu
Fedor NaumkinOntario Tech University / UOITVerifierad e-postadress på uoit.ca
Qianli MaUniversity of StuttgartVerifierad e-postadress på theochem.uni-stuttgart.de
Klaus DollVerifierad e-postadress på theochem.uni-stuttgart.de
Julia E RiceIBMVerifierad e-postadress på us.ibm.com
Tanja van MourikReader, School of Chemistry, University of St AndrewsVerifierad e-postadress på st-andrews.ac.uk
Henry F. Schaefer IIIProfessor of Chemistry, University of GeorgiaVerifierad e-postadress på uga.edu
Callum BungeyPhD Student, Bristol UniversityVerifierad e-postadress på bristol.ac.uk
William H. GreenHoyt C. Hottel Professor of Chemical Engineering, MITVerifierad e-postadress på mit.edu
Kimihiko HiraoKyoto UniversityVerifierad e-postadress på kyoto-u.ac.jp

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Peter Knowles

Professor of Theoretical Chemistry, Cardiff University

Verifierad e-postadress på Cardiff.ac.uk - Startsida

Theoretical Chemistry


Titel Sortera efter citat Sortera efter år Sortera efter titel	Citeras av Citeras av	År
An efficient internally contracted multiconfiguration–reference configuration interaction method HJ Werner, PJ Knowles The Journal of chemical physics 89 (9), 5803-5814, 1988	4255	1988
Molpro: a general‐purpose quantum chemistry program package HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (2), 242-253, 2012	3918*	2012
A second order multiconfiguration SCF procedure with optimum convergence HJ Werner, PJ Knowles The Journal of chemical physics 82 (11), 5053-5063, 1985	3371	1985
An efficient method for the evaluation of coupling coefficients in configuration interaction calculations PJ Knowles, HJ Werner Chemical physics letters 145 (6), 514-522, 1988	3207	1988
An efficient second-order MC SCF method for long configuration expansions PJ Knowles, HJ Werner Chemical physics letters 115 (3), 259-267, 1985	3061	1985
Coupled cluster theory for high spin, open shell reference wave functions PJ Knowles, C Hampel, HJ Werner The Journal of chemical physics 99 (7), 5219-5227, 1993	2161	1993
Perturbative corrections to account for triple excitations in closed and open shell coupled cluster theories MJO Deegan, PJ Knowles Chemical physics letters 227 (3), 321-326, 1994	1182	1994
Spin-orbit matrix elements for internally contracted multireference configuration interaction wavefunctions A Berning, M Schweizer, HJ Werner, PJ Knowles, P Palmieri Molecular Physics 98 (21), 1823-1833, 2000	1122	2000
The Molpro quantum chemistry package HJ Werner, PJ Knowles, FR Manby, JA Black, K Doll, A Heßelmann, ... The Journal of chemical physics 152 (14), 2020	997	2020
Fast linear scaling second-order Møller-Plesset perturbation theory (MP2) using local and density fitting approximations HJ Werner, FR Manby, PJ Knowles The Journal of chemical physics 118 (18), 8149-8160, 2003	880	2003
Molpro HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ... Version2012 1, 2010	876	2010
A new determinant-based full configuration interaction method PJ Knowles, NC Handy Chemical physics letters 111 (4-5), 315-321, 1984	718	1984
Erratum: “Coupled cluster theory for high spin, open shell reference wave functions” [ J. Chem. Phys. 99, 5219 (1993)] PJ Knowles, C Hampel, HJ Werner The Journal of Chemical Physics 112 (6), 3106-3107, 2000	671	2000
Internally contracted multiconfiguration-reference configuration interaction calculations for excited states PJ Knowles, HJ Werner Theoretica chimica acta 84 (1), 95-103, 1992	659	1992
MOLPRO, version 2010.1, a package of ab initio programs HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ... See http://www. molpro. net, 2010	622*	2010
MOLPRO, version 2012.1, a package of ab initio programs HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ... See http://www. molpro. net, 2012	426	2012
On the convergence of the Møller-Plesset perturbation series NC Handy, PJ Knowles, K Somasundram Theoretica chimica acta 68, 87-100, 1985	376	1985
Fast Hartree–Fock theory using local density fitting approximations R Polly, HJ Werner*, FR Manby, PJ Knowles Molecular Physics 102 (21-22), 2311-2321, 2004	370	2004
MOLPRO, version 2015.1, a package of ab initio programs HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ... University of Cardiff Chemistry Consultants (UC3): Cardiff, Wales, UK, 2015	367	2015
High-accuracy ab initio rotation-vibration transitions for water OL Polyansky, AG Császár, SV Shirin, NF Zobov, P Barletta, J Tennyson, ... Science 299 (5606), 539-542, 2003	367	2003

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