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Results: 1-25 | 26-27
Results: 1-25/27
Poisson equation in the Kohn-Sham Coulomb problem - art. no. 163001
Authors: Manby, FR Knowles, PJ
Citation: Fr. Manby et Pj. Knowles, Poisson equation in the Kohn-Sham Coulomb problem - art. no. 163001, PHYS REV L, 8716(16), 2001, pp. 3001
Insertion and abstraction pathways in the reaction O(D-1(2))+H-2 -> OH+H
Authors: Aoiz, FJ Banares, L Castillo, JE Brouard, M Denzer, W Vallance, C Honvault, P Launay, JM Dobbyn, AJ Knowles, PJ
Citation: Fj. Aoiz et al., Insertion and abstraction pathways in the reaction O(D-1(2))+H-2 -> OH+H, PHYS REV L, 86(9), 2001, pp. 1729-1732
Theoretical determination of the vibrational levels of NH3+ and its isotopomers
Authors: Leonard, C Carter, S Handy, NC Knowles, PJ
Citation: C. Leonard et al., Theoretical determination of the vibrational levels of NH3+ and its isotopomers, MOLEC PHYS, 99(16), 2001, pp. 1335-1346
Ab initio global potential, dipole, adiabatic, and relativistic correctionsurfaces for the HCN-HNC system
Authors: van Mourik, T Harris, GJ Polyansky, OL Tennyson, J Csaszar, AG Knowles, PJ
Citation: T. Van Mourik et al., Ab initio global potential, dipole, adiabatic, and relativistic correctionsurfaces for the HCN-HNC system, J CHEM PHYS, 115(8), 2001, pp. 3706-3718
The Poisson equation in density fitting for the Kohn-Sham Coulomb problem
Authors: Manby, FR Knowles, PJ Lloyd, AW
Citation: Fr. Manby et al., The Poisson equation in density fitting for the Kohn-Sham Coulomb problem, J CHEM PHYS, 115(20), 2001, pp. 9144-9148
Automatic code generation in density functional theory
Authors: Strange, R Manby, FR Knowles, PJ
Citation: R. Strange et al., Automatic code generation in density functional theory, COMP PHYS C, 136(3), 2001, pp. 310-318
A theoretical study of the electronic spectroscopy of the SiF3 radical
Authors: Manby, FR Tuckett, RP Knowles, PJ
Citation: Fr. Manby et al., A theoretical study of the electronic spectroscopy of the SiF3 radical, CHEM P LETT, 342(5-6), 2001, pp. 599-602
Density matrix functional theory in average and relative coordinates
Authors: Manby, FR Knowles, PJ Lloyd, AW
Citation: Fr. Manby et al., Density matrix functional theory in average and relative coordinates, CHEM P LETT, 335(5-6), 2001, pp. 409-419
Theoretical spectroscopic data of the HO2+ ion
Authors: Robbe, JM Monnerville, M Chambaud, G Rosmus, P Knowles, PJ
Citation: Jm. Robbe et al., Theoretical spectroscopic data of the HO2+ ion, CHEM PHYS, 252(1-2), 2000, pp. 9-16
The ion-molecule reaction O+(S-4)+N-2(X-1 Sigma(+))-> NO+(X-1 Sigma(+), v ')+N(S-4) and the predissociation of the A(2)Sigma(+) and B-2 Pi states of N2O+
Authors: Chambaud, G Gritli, H Rosmus, P Werner, HJ Knowles, PJ
Citation: G. Chambaud et al., The ion-molecule reaction O+(S-4)+N-2(X-1 Sigma(+))-> NO+(X-1 Sigma(+), v ')+N(S-4) and the predissociation of the A(2)Sigma(+) and B-2 Pi states of N2O+, MOLEC PHYS, 98(21), 2000, pp. 1793-1802
Critical analysis of the Colle-Salvetti model for electron correlation in closed shell systems: pair correlations
Authors: Caratzoulas, S Knowles, PJ
Citation: S. Caratzoulas et Pj. Knowles, Critical analysis of the Colle-Salvetti model for electron correlation in closed shell systems: pair correlations, MOLEC PHYS, 98(21), 2000, pp. 1811-1821
Spin-orbit matrix elements for internally contracted multireference configuration interaction wavefunctions
Authors: Berning, A Schweizer, M Werner, HJ Knowles, PJ Palmieri, P
Citation: A. Berning et al., Spin-orbit matrix elements for internally contracted multireference configuration interaction wavefunctions, MOLEC PHYS, 98(21), 2000, pp. 1823-1833
Linear and centrosymmetric N-2 center dot center dot center dot Ar+center dot center dot center dot N-2
Authors: Linnartz, H Verdes, D Knowles, PJ Lakin, NM Rosmus, P Maier, JP
Citation: H. Linnartz et al., Linear and centrosymmetric N-2 center dot center dot center dot Ar+center dot center dot center dot N-2, J CHEM PHYS, 113(3), 2000, pp. 895-898
Coupled cluster theory for high spin, open shell reference wave functions (vol 99, pg 5219, 1993)
Authors: Knowles, PJ Hampel, C Werner, HJ
Citation: Pj. Knowles et al., Coupled cluster theory for high spin, open shell reference wave functions (vol 99, pg 5219, 1993), J CHEM PHYS, 112(6), 2000, pp. 3106-3107
An exchange functional for accurate virtual orbital energies
Authors: Manby, FR Knowles, PJ
Citation: Fr. Manby et Pj. Knowles, An exchange functional for accurate virtual orbital energies, J CHEM PHYS, 112(16), 2000, pp. 7002-7007
Convergence of Breit-Pauli spin-orbit matrix elements with basis set size and configuration interaction space: The halogen atoms F, Cl, and Br
Authors: Nicklass, A Peterson, KA Berning, A Werner, HJ Knowles, PJ
Citation: A. Nicklass et al., Convergence of Breit-Pauli spin-orbit matrix elements with basis set size and configuration interaction space: The halogen atoms F, Cl, and Br, J CHEM PHYS, 112(13), 2000, pp. 5624-5632
Theoretical photoabsorption spectra of Ar-n(+) clusters
Authors: Doltsinis, NL Knowles, PJ
Citation: Nl. Doltsinis et Pj. Knowles, Theoretical photoabsorption spectra of Ar-n(+) clusters, CHEM P LETT, 325(5-6), 2000, pp. 648-654
Coupled ab initio potential energy surfaces for the reaction Cl(P-2)+HCl -> ClH+Cl(P-2)
Authors: Dobbyn, AJ Connor, JNL Besley, NA Knowles, PJ Schatz, GC
Citation: Aj. Dobbyn et al., Coupled ab initio potential energy surfaces for the reaction Cl(P-2)+HCl -> ClH+Cl(P-2), PCCP PHYS C, 1(6), 1999, pp. 957-966
Ro-vibronic states of the NCS radical in the X (II)-I-2 state
Authors: Ouazbir, M Chambaud, G Rosmus, P Knowles, PJ
Citation: M. Ouazbir et al., Ro-vibronic states of the NCS radical in the X (II)-I-2 state, PCCP PHYS C, 1(11), 1999, pp. 2649-2655
Induced dipole-induced dipole interactions in Ar-n(+) clusters
Authors: Doltsinis, NL Knowles, PJ Naumkin, FY
Citation: Nl. Doltsinis et al., Induced dipole-induced dipole interactions in Ar-n(+) clusters, MOLEC PHYS, 96(5), 1999, pp. 749-755
Spectroscopic and theoretical characterization of linear centrosymmetric N N center dot center dot H+center dot center dot N N
Authors: Verdes, D Linnartz, H Maier, JP Botschwina, P Oswald, R Rosmus, P Knowles, PJ
Citation: D. Verdes et al., Spectroscopic and theoretical characterization of linear centrosymmetric N N center dot center dot H+center dot center dot N N, J CHEM PHYS, 111(18), 1999, pp. 8400-8403
A real-space perturbation theory for electronic correlation (vol 310, pg 561, 1999)
Authors: Manby, FR Knowles, PJ
Citation: Fr. Manby et Pj. Knowles, A real-space perturbation theory for electronic correlation (vol 310, pg 561, 1999), CHEM P LETT, 312(2-4), 1999, pp. 347-347
Rovibronic states of the X-2 Pi state of CCO-
Authors: Panten, D Chambaud, G Rosmus, P Knowles, PJ
Citation: D. Panten et al., Rovibronic states of the X-2 Pi state of CCO-, CHEM P LETT, 311(5), 1999, pp. 390-394
A real-space perturbation theory for electronic correlation
Authors: Manby, FR Knowles, PJ
Citation: Fr. Manby et Pj. Knowles, A real-space perturbation theory for electronic correlation, CHEM P LETT, 310(5-6), 1999, pp. 561-567
A perturbation theory using a local potential from Hartree-Fock orbitals (vol 296, pg 1, 1998)
Authors: Manby, FR Knowles, PJ
Citation: Fr. Manby et Pj. Knowles, A perturbation theory using a local potential from Hartree-Fock orbitals (vol 296, pg 1, 1998), CHEM P LETT, 304(1-2), 1999, pp. 126-126
Risultati: 1-25 | 26-27