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Friedrichs, Jana, Damianos, Konstantina, Frank, Irmgard (2008) Solving restricted open-shell equations in excited state molecular dynamics simulations. Chemical Physics, 347. 17-24 doi:10.1016/j.chemphys.2007.09.035

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Reference TypeJournal (article/letter/editorial)
TitleSolving restricted open-shell equations in excited state molecular dynamics simulations
JournalChemical Physics
AuthorsFriedrichs, JanaAuthor
Damianos, KonstantinaAuthor
Frank, IrmgardAuthor
Year2008 (May)Volume347
PublisherElsevier BV
DOIdoi:10.1016/j.chemphys.2007.09.035Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID5961541Long-form Identifiermindat:1:5:5961541:5
GUID0
Full ReferenceFriedrichs, Jana, Damianos, Konstantina, Frank, Irmgard (2008) Solving restricted open-shell equations in excited state molecular dynamics simulations. Chemical Physics, 347. 17-24 doi:10.1016/j.chemphys.2007.09.035
Plain TextFriedrichs, Jana, Damianos, Konstantina, Frank, Irmgard (2008) Solving restricted open-shell equations in excited state molecular dynamics simulations. Chemical Physics, 347. 17-24 doi:10.1016/j.chemphys.2007.09.035
In(n.d.) Chemical Physics Vol. 347. Elsevier BV

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Frank, Irmgard, Damianos, Konstantina (2008) Excited state dynamics in pyrrole–water clusters: First-principles simulation. Chemical Physics, 343. 347-352 doi:10.1016/j.chemphys.2007.08.029
Frank, Irmgard, Damianos, Konstantina (2007) Restricted open-shell Kohn-Sham theory: Simulation of the pyrrole photodissociation. The Journal of Chemical Physics, 126 (12). 125105pp. doi:10.1063/1.2711188
Schulte, Marius, Frank, Irmgard (2010) Restricted open-shell Kohn–Sham theory: N unpaired electrons. Chemical Physics, 373. 283-288 doi:10.1016/j.chemphys.2010.05.031
Damianos, Konstantina, Frank, Irmgard (2010) Car-Parrinello Molecular Dynamics Study of the Thermal Decomposition of Sodium Fulminate. Chemistry - A European Journal, 16 (27). 8041-8046 doi:10.1002/chem.200903076
Nonnenberg, Christel, Bräuchle, Christoph, Frank, Irmgard (2005) Restricted open-shell Kohn–Sham theory for π–π* transitions. III. Dynamics of aggregates. The Journal of Chemical Physics, 122 (1). 14311pp. doi:10.1063/1.1829053
Frank, Irmgard, Friedrichs, Jana (2009) Breaking the rules. Nature Chemistry, 1 (4) 264-265 doi:10.1038/nchem.266
Nonnenberg, Christel, Grimm, Stephan, Frank, Irmgard (2003) Restricted open-shell Kohn–Sham theory for π–π* transitions. II. Simulation of photochemical reactions. The Journal of Chemical Physics, 119 (22). 11585-11590 doi:10.1063/1.1623743
Grimm, Stephan, Nonnenberg, Christel, Frank, Irmgard (2003) Restricted open-shell Kohn–Sham theory for π–π* transitions. I. Polyenes, cyanines, and protonated imines. The Journal of Chemical Physics, 119 (22). 11574-11584 doi:10.1063/1.1623742
Frank, Irmgard, Hutter, JĂĽrg, Marx, Dominik, Parrinello, Michele (1998) Molecular dynamics in low-spin excited states. The Journal of Chemical Physics, 108 (10). 4060-4069 doi:10.1063/1.475804
Kumar, Anupriya, Kołaski, Maciej, Kim, Kwang S. (2008) Ground state structures and excited state dynamics of pyrrole-water complexes: Ab initio excited state molecular dynamics simulations. The Journal of Chemical Physics, 128 (3). 34304pp. doi:10.1063/1.2822276
Mohammed, Omar F., Sarhan, Abdelwareth A.O. (2010) Ultrafast excited-state dynamics of ferrocene-bridge-acceptor system. Chemical Physics, 372. 17-21 doi:10.1016/j.chemphys.2010.04.014
 
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