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The Dalton quantum chemistry program system.
Aidas K, Angeli C, Bak KL, Bakken V, Bast R, Boman L, Christiansen O, Cimiraglia R, Coriani S, Dahle P, Dalskov EK, Ekström U, Enevoldsen T, Eriksen JJ, Ettenhuber P, Fernández B, Ferrighi L, Fliegl H, Frediani L, Hald K, Halkier A, Hättig C, Heiberg H, Helgaker T, Hennum AC, Hettema H, Hjertenæs E, Høst S, Høyvik IM, Iozzi MF, Jansík B, Jensen HJ, Jonsson D, Jørgensen P, Kauczor J, Kirpekar S, Kjærgaard T, Klopper W, Knecht S, Kobayashi R, Koch H, Kongsted J, Krapp A, Kristensen K, Ligabue A, Lutnæs OB, Melo JI, Mikkelsen KV, Myhre RH, Neiss C, Nielsen CB, Norman P, Olsen J, Olsen JM, Osted A, Packer MJ, Pawlowski F, Pedersen TB, Provasi PF, Reine S, Rinkevicius Z, Ruden TA, Ruud K, Rybkin VV, Sałek P, Samson CC, de Merás AS, Saue T, Sauer SP, Schimmelpfennig B, Sneskov K, Steindal AH, Sylvester-Hvid KO, Taylor PR, Teale AM, Tellgren EI, Tew DP, Thorvaldsen AJ, Thøgersen L, Vahtras O, Watson MA, Wilson DJ, Ziolkowski M, Agren H. Aidas K, et al. Among authors: rinkevicius z. Wiley Interdiscip Rev Comput Mol Sci. 2014 May;4(3):269-284. doi: 10.1002/wcms.1172. Wiley Interdiscip Rev Comput Mol Sci. 2014. PMID: 25309629 Free PMC article.
Time-dependent density functional theory with the generalized restricted-unrestricted approach.
Oprea CI, Telyatnyk L, Rinkevicius Z, Vahtras O, Agren H. Oprea CI, et al. Among authors: rinkevicius z. J Chem Phys. 2006 May 7;124(17):174103. doi: 10.1063/1.2191501. J Chem Phys. 2006. PMID: 16689563
The formulation is a generalization of our previous implementation of the restricted-unrestricted method [Z. Rinkevicius et al., J. Chem. Phys. 121, 7614 (2004)], as it accounts for the full unrestricted response instead of describing the spin polarization in terms …
The formulation is a generalization of our previous implementation of the restricted-unrestricted method [Z. Rinkevicius et al …
Many-photon dynamics of photobleaching.
Gavrilyuk S, Polyutov S, Jha PC, Rinkevicius Z, Agren H, Gel'mukhanov F. Gavrilyuk S, et al. Among authors: rinkevicius z. J Phys Chem A. 2007 Nov 29;111(47):11961-75. doi: 10.1021/jp074756x. Epub 2007 Nov 3. J Phys Chem A. 2007. PMID: 17979259
73 results