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Entries: 1-10  
Density functional theory study of the shallow boron impurity in 3C-SiC and comparison with experimental data
Authors: Petrenko, Taras; Petrenko, T. L.
Date of Publication (YYYY-MM-DD): 2016
Title of Journal: Physical Review B
Volume: 93
Issue / Number: 16
Start Page: 165203-1
End Page: 165203-1
Sequence Number of Article: 165203
Document Type: Article
ID: 720462.0
Efficient implementation of the analytic second derivatives of Hartree-Fock and hybrid DFT energies: a detailed analysis of different approximations
Authors: Bykov, Dmytro; Petrenko, Taras; Izsak, Robert; Kossmann, Simone; Becker, Ute; Valeev, Edward; Neese, Frank
Date of Publication (YYYY-MM-DD): 2015
Title of Journal: Molecular Physics
Volume: 113
Issue / Number: 13-14
Start Page: 1961
End Page: 1977
Document Type: Article
ID: 712792.0
Magnetic circular dichroism and computational study of mononuclear and dinuclear iron(IV) complexes
Authors: Ye, Shengfa; Xue, Genqiang; Krivokapic, Itana; Petrenko, Taras; Bill, Eckhard; Que, Lawrence; Neese, Frank
Date of Publication (YYYY-MM-DD): 2015
Title of Journal: Chemical Science
Volume: 6
Issue / Number: 5
Start Page: 2909
End Page: 2921
Document Type: Article
ID: 713858.0
Preference towards Five-Coordination in Ti Silicalite-1 upon Molecular Adsorption
Authors: Gallo, Erik; Bonino, Francesca; Swarbrick, Janine C.; Petrenko, Taras; Piovano, Andrea; Bordiga, Silvia; Gianolio, Diego; Groppo, Elena; Neese, Frank; Lamberti, Carlo; Glatzel, Pieter
Date of Publication (YYYY-MM-DD): 2013
Title of Journal: ChemPhysChem
Volume: 14
Start Page: 79
End Page: 83
Document Type: Article
ID: 681818.0
Challenges in molecular energy research
Authors: DeBeer, Serena; van Gastel, Maurice; Bill, Eckhard; Ye, Shengfa; Petrenko, Taras; Pantazis, Dimitrios A.; Neese, Frank
Title of Book: Chemical Energy Storage
Start Page: 353
End Page: 378
Place of Publication: Berlin
Publisher: De Gruyter
Date of Publication (YYYY-MM-DD): 2013
Document Type: InBook
ID: 691269.0
Key Hydride Vibrational Modes in [NiFe] Hydrogenase Model Compounds Studied by Resonance Raman Spectroscopy and Density Functional Calculations
Authors: Shafaat, Hannah S.; Weber, Katharina; Petrenko, Taras; Neese, Frank; Lubitz, Wolfgang
Date of Publication (YYYY-MM-DD): 2012-06-13
Title of Journal: Inorganic Chemistry
Volume: 51
Issue / Number: 21
Start Page: 11787
End Page: 11797
Document Type: Article
ID: 634654.0
Efficient time-dependent density functional theory approximations for hybrid density functionals: Analytical gradients and parallelization
Authors: Petrenko, Taras; Kossmann, Simone; Neese, Frank
Date of Publication (YYYY-MM-DD): 2011
Title of Journal: Journal of Chemical Physics
Volume: 134
Sequence Number of Article: 054116
Document Type: Article
ID: 577825.0
A Step beyond the Feltham-Enennark Notation: Spectroscopic and Correlated ab lnitio Computational Support for an Antiferromagnetically Coupled M(II)-(NO)- Description of Tp*M(NO) (M = Co, Ni)
Authors: Tomson, Neil C.; Crimmin, Mark R.; Petrenko, Taras; Rosebrugh, Laurin E.; Sproules, Stephen; Boyd, W. Christopher; Bergman, Robert G.; DeBeer, Serena; Toste, F. Dean; Wieghardt, Karl
Date of Publication (YYYY-MM-DD): 2011
Title of Journal: Journal of the American Chemical Society
Volume: 133
Start Page: 18785
End Page: 18801
Document Type: Article
ID: 577922.0
Square Planar Bis{3,6-bis(trimethylsilyl)benzene-1,2-dithiolato}metal Complexes of CrII, CoIII , and RhII: An Experimental and Density Functional Theoretical Study
Authors: Benedito, Flávio Luiz; Petrenko, Taras; Bill, Eckhard; Weyhermüller, Thomas; Wieghardt, Karl
Date of Publication (YYYY-MM-DD): 2009
Title of Journal: Inorganic Chemistry
Volume: 48
Issue / Number: 7
Start Page: 10913
End Page: 10925
Document Type: Article
ID: 454371.0
Magnetic and Spectroscopic Properties of Mixed Valence Manganese(III,IV) Dimers: A Systematic Study Using Broken Symmetry Density Functional Theory
Authors: Orio, Maylis; Pantazis, Dimitrios A.; Petrenko, Taras; Neese, Frank
Date of Publication (YYYY-MM-DD): 2009
Title of Journal: Inorganic Chemistry
Volume: 48
Start Page: 7251
End Page: 7260
Document Type: Article
ID: 461169.0
Entries: 1-10  
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