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Entries: 1-10  
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The furan microsolvation blind challenge for quantum chemical methods: First steps
Authors: Gottschalk, Hannes C.; Poblotzki, Anja; Suhm, Martin; Al-Mogren, Muneerah; Antony, Jens; Auer, Alexander A.; Baptista, Leonardo; Benoit, David M.; Bistoni, Giovanni; Bohle, Fabian; Dahmani, Rahma; Firaha, Dzmitry; Grimme, Stefan; Hansen, Andreas; Harding, Michael E.; Hochlaf, Majdi; Holzer, Christof; Jansen, Georg; Klopper, Wim; Kopp, Wassja; Kröger, Leif; Leonhard, Kai; Mouhib, Halima; Neese, Frank; Pereira, Max N.; Ulusoy, Inga; Wuttke, Axel; Mata, Ricardo
Date of Publication (YYYY-MM-DD): 2018-01-07
Title of Journal: Journal of Chemical Physics
Volume: 148
Issue / Number: 1
Start Page: 014301-1
End Page: 014301-13
Sequence Number of Article: 014301
Document Type: Article
ID: 735574.0
Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra
Authors: Grimme, Stephan; Bannwarth, Christoph; Dohm, Sebastian; Hansen, Andreas; Pisarek, Jana; Pracht, Philipp; Seibert, Jakob; Neese, Frank
Date of Publication (YYYY-MM-DD): 2017
Title of Journal: Angewandte Chemie-International Edition
Volume: 56
Issue / Number: 46
Start Page: 14763
End Page: 14769
Document Type: Article
ID: 735212.0
Natural triple excitations in local coupled cluster calculations with pair natural orbitals
Authors: Riplinger, Christoph; Sandhöfer, Barbara; Hansen, Andreas; Neese, Frank
Date of Publication (YYYY-MM-DD): 2013
Title of Journal: Journal of Chemical Physics
Volume: 139
Issue / Number: 13
Sequence Number of Article: 134101
Document Type: Article
ID: 682116.0
Accurate thermochemistry from a parameterized coupled-cluster singles and doubles model and a local pair natural orbital based implementation for applications to larger systems
Authors: Huntington, Lee M. J.; Hansen, Andreas; Neese, Frank; Nooijen, Marcel
Date of Publication (YYYY-MM-DD): 2012-06-13
Title of Journal: Journal of Chemical Physics
Volume: 136
Issue / Number: 6
Sequence Number of Article: 064101
Document Type: Article
ID: 633574.0
The resolution of identity and chain of spheres approximations for the LPNO-CCSD singles Fock term
Authors: Izsak, Robert; Hansen, Andreas; Neese, Frank
Date of Publication (YYYY-MM-DD): 2012-06-13
Title of Journal: Molecular Physics
Volume: 110
Start Page: 2413
End Page: 2417
Document Type: Article
ID: 633577.0
Electronic Structure Analysis of the Oxygen-Activation Mechanism by FeII- and α-Ketoglutarate (α KG)-Dependent Dioxygenases
Authors: Ye, Shengfa; Riplinger, Christoph; Hansen, Andreas; Krebs, Carsten; Bollinger, J. Martin; Neese, Frank
Date of Publication (YYYY-MM-DD): 2012-06-13
Title of Journal: Chemistry-A European Journal
Volume: 18
Issue / Number: 21
Start Page: 6555
End Page: 6567
Document Type: Article
ID: 634797.0
Efficient and accurate local single reference correlation methods for high-spin open-shell molecules using pair natural orbitals
Authors: Hansen, Andreas; Liakos, Dimitrios G.; Neese, Frank
Date of Publication (YYYY-MM-DD): 2011
Title of Journal: Journal of Chemical Physics
Volume: 135
Sequence Number of Article: 214102
Document Type: Article
ID: 577554.0
Accurate Theoretical Chemistry with Coupled Pair Models
Authors: Neese, Frank; Hansen, Andreas; Wennmohs, Frank; Grimme, Stefan
Date of Publication (YYYY-MM-DD): 2009
Title of Journal: Accounts of Chemical Research
Volume: 42
Start Page: 641
End Page: 648
Document Type: Article
ID: 460329.0
Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method
Authors: Neese, Frank; Wennmohs, Frank; Hansen, Andreas
Date of Publication (YYYY-MM-DD): 2009
Title of Journal: Journal of Chemical Physics
Volume: 130
Sequence Number of Article: 114108
Document Type: Article
ID: 460457.0
Efficient, approximate and parallel Hartree-Fock and hybrid DFT calculations. A 'chain-of-spheres' algorithm for the Hartree-Fock exchange
Authors: Neese, Frank; Wennmohs, Frank; Hansen, Andreas; Becker, Ute
Date of Publication (YYYY-MM-DD): 2009
Title of Journal: Chemical Physics
Volume: 356
Start Page: 98
End Page: 109
Document Type: Article
ID: 460477.0
Entries: 1-10  
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