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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: koch h. 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.
Multi-level coupled cluster theory.
Myhre RH, Sánchez de Merás AM, Koch H. Myhre RH, et al. Among authors: koch h. J Chem Phys. 2014 Dec 14;141(22):224105. doi: 10.1063/1.4903195. J Chem Phys. 2014. PMID: 25494730
The multilevel CC3 coupled cluster model.
Myhre RH, Koch H. Myhre RH, et al. Among authors: koch h. J Chem Phys. 2016 Jul 28;145(4):044111. doi: 10.1063/1.4959373. J Chem Phys. 2016. PMID: 27475352
Optical Rotation Calculations for a Set of Pyrrole Compounds.
Haghdani S, Gautun OR, Koch H, Åstrand PO. Haghdani S, et al. Among authors: koch h. J Phys Chem A. 2016 Sep 22;120(37):7351-60. doi: 10.1021/acs.jpca.6b07004. Epub 2016 Sep 9. J Phys Chem A. 2016. PMID: 27571252
Probing ultrafast ππ*/nπ* internal conversion in organic chromophores via K-edge resonant absorption.
Wolf TJA, Myhre RH, Cryan JP, Coriani S, Squibb RJ, Battistoni A, Berrah N, Bostedt C, Bucksbaum P, Coslovich G, Feifel R, Gaffney KJ, Grilj J, Martinez TJ, Miyabe S, Moeller SP, Mucke M, Natan A, Obaid R, Osipov T, Plekan O, Wang S, Koch H, Gühr M. Wolf TJA, et al. Among authors: koch h. Nat Commun. 2017 Jun 22;8(1):29. doi: 10.1038/s41467-017-00069-7. Nat Commun. 2017. PMID: 28642477 Free PMC article.
2,352 results