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Material Type: Artigo
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Calculations of two-photon absorption cross sections by means of density-functional theorySałek, Paweł ; Vahtras, Olav ; Guo, Jingdong ; Luo, Yi ; Helgaker, Trygve ; Ågren, HansChemical physics letters, 2003-06, Vol.374 (5), p.446-452 [Periódico revisado por pares]Amsterdam: Elsevier B.VTexto completo disponível |
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Material Type: Artigo
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Optical rotation studied by density-functional and coupled-cluster methodsRuud, Kenneth ; Helgaker, TrygveChemical physics letters, 2002-02, Vol.352 (5), p.533-539 [Periódico revisado por pares]Amsterdam: Elsevier B.VTexto completo disponível |
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Material Type: Artigo
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Coupled-cluster calculations of optical rotationRuud, Kenneth ; Stephens, Philip J. ; Devlin, Frank J. ; Taylor, Peter R. ; Cheeseman, James R. ; Frisch, Michael J.Chemical physics letters, 2003-05, Vol.373 (5), p.606-614 [Periódico revisado por pares]Amsterdam: Elsevier B.VTexto completo disponível |
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Material Type: Artigo
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Excited-state potential energy curves of CH +: a comparison of the EOMCCSDt and full EOMCCSDT resultsKowalski, Karol ; Piecuch, PiotrChemical physics letters, 2001-10, Vol.347 (1), p.237-246 [Periódico revisado por pares]Amsterdam: Elsevier B.VTexto completo disponível |
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Material Type: Artigo
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Coupled-cluster connected-quadruples corrections to atomization energiesRuden, Torgeir A ; Helgaker, Trygve ; Jørgensen, Poul ; Olsen, JeppeChemical physics letters, 2003-03, Vol.371 (1), p.62-67 [Periódico revisado por pares]Amsterdam: Elsevier B.VTexto completo disponível |
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Material Type: Artigo
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A perturbative correction to the quadratic coupled-cluster doubles method for higher excitationsGwaltney, Steven R. ; Byrd, Edward F.C. ; Voorhis, Troy Van ; Head-Gordon, MartinChemical physics letters, 2002-02, Vol.353 (5), p.359-367 [Periódico revisado por pares]Amsterdam: Elsevier B.VTexto completo disponível |
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Material Type: Artigo
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Approaching closed-shell accuracy for radicals using coupled cluster theory with perturbative triple substitutionsRERAN, Gregory J. O ; GWALTNEY, Steven R ; HEAD-GORDON, MartinPhysical chemistry chemical physics : PCCP, 2003-01, Vol.5 (12), p.2488-2493 [Periódico revisado por pares]Cambridge: Royal Society of ChemistryTexto completo disponível |
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Material Type: Artigo
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Ab initio molecular dynamics with equation-of-motion coupled-cluster theory: electronic absorption spectrum of ethyleneBaeck, Kyoung K. ; Martinez, Todd J.Chemical physics letters, 2003-07, Vol.375 (3), p.299-308 [Periódico revisado por pares]Amsterdam: Elsevier B.VTexto completo disponível |
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Material Type: Artigo
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Spin-orbit coupling constants from coupled-cluster response theoryCHRISTIANSEN, O ; GAUSS, J ; SCHIMMELPFENNIG, BPhysical chemistry chemical physics : PCCP, 2000-01, Vol.2 (5), p.965-971 [Periódico revisado por pares]Cambridge: Royal Society of ChemistryTexto completo disponível |
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Material Type: Artigo
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Analytical energy gradients for local coupled-cluster methodsRAUHUT, Guntram ; WERNER, Hans-JoachimPhysical chemistry chemical physics : PCCP, 2001, Vol.3 (22), p.4853-4862 [Periódico revisado por pares]Cambridge: Royal Society of ChemistryTexto completo disponível |