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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
Local energy decomposition analysis of hydrogen-bonded dimers within a domain-based pair natural orbital coupled cluster study
Authors: Altun, Ahmet; Neese, Frank; Bistoni, Giovanni
Date of Publication (YYYY-MM-DD): 2018
Title of Journal: Beilstein Journal of Organic Chemistry
Volume: 14
Start Page: 919
End Page: 929
Document Type: Article
ID: 743325.0
Electronic Structure Calculations and Experimental Studies on the Thermal Initiation of the Twin Polymerization Process
Authors: Auer, Alexander; Bistoni, Giovanni; Kitschke, Philipp; Mehring, Michael; Ebert, Thomas; Spange, Stefan
Date of Publication (YYYY-MM-DD): 2017-12
Title of Journal: ChemPlusChem
Volume: 82
Issue / Number: 12
Start Page: 1396
End Page: 1407
Document Type: Article
ID: 735567.0
Understanding the Role of Dispersion in Frustrated Lewis Pairs and Classical Lewis Adducts: A Domain-Based Local Pair Natural Orbital Coupled Cluster Study
Authors: Bistoni, Giovanni; Auer, Alexander A.; Neese, Frank
Date of Publication (YYYY-MM-DD): 2017
Title of Journal: Chemistry-A European Journal
Volume: 23
Issue / Number: 4
Start Page: 865
End Page: 873
Document Type: Article
ID: 733837.0
Treating Subvalence Correlation Effects in Domain Based Pair Natural Orbital Coupled Cluster Calculations: An Out-of-the-Box Approach.
Authors: Bistoni, Giovanni; Riplinger, Christoph; Minenkov, Yury; Cavallo, Luigi; Auer, Alexander A.; Neese, Frank
Date of Publication (YYYY-MM-DD): 2017
Title of Journal: Journal of Chemical Theory and Computation
Volume: 13
Issue / Number: 7
Start Page: 3220
End Page: 3227
Document Type: Article
ID: 733838.0
Modulating the Bonding Properties of N-Heterocyclic Carbenes (NHCs): A Systematic Charge-Displacement Analysis
Authors: Gaggioli, Carlo Alberto; Bistoni, Giovanni; Ciancaleoni, Gianluca; Tarantelli, Francesco; Belpassi, Leonardo; Belanzoni, Paola
Date of Publication (YYYY-MM-DD): 2017
Title of Journal: Chemistry-A European Journal
Volume: 23
Issue / Number: 31
Start Page: 7558
End Page: 7569
Document Type: Article
ID: 733869.0
13C NMR Spectroscopy of N-Heterocyclic Carbenes Can Selectively Probe sigma Donation in Gold(I) Complexes
Authors: Marchione, Dermian; Izquierdo, Maria A.; Bistoni, Giovanni; Havenith, Remco W. A.; Macchioni, Aleco; Zuccaccia, Daniele; Tarantelli, Francesco; Belpassi, Leonardo
Date of Publication (YYYY-MM-DD): 2017
Title of Journal: Chemistry-A European Journal
Volume: 23
Issue / Number: 11
Start Page: 2722
End Page: 2728
Document Type: Article
ID: 733901.0
Pair natural orbital and canonical coupled cluster reaction enthalpies involving light to heavy alkali and alkaline earth metals: the importance of sub-valence correlation
Authors: Minenkov, Yury; Bistoni, Giovanni; Riplinger, Christoph; Auer, Alexander A.; Neese, Frank; Cavallo, Luigi
Date of Publication (YYYY-MM-DD): 2017
Title of Journal: Physical Chemistry Chemical Physics
Volume: 19
Issue / Number: 14
Start Page: 9374
End Page: 9391
Document Type: Article
ID: 733983.0
Strong Electron-Donating Ligands Accelerate the Protodeauration Step in Gold(I)-Catalyzed Reactions: A Quantitative Understanding of the Ligand Effect
Authors: Gaggioli, Carlo Alberto; Ciancaleoni, Ginaluca; Zuccaccia, Daniele; Bistoni, Giovanni; Belpassi, Leonardo; Tarantelli, Francesco; Belanzoni, Paola
Date of Publication (YYYY-MM-DD): 2016-07-11
Title of Journal: Organometallics
Volume: 35
Issue / Number: 13
Start Page: 2275
End Page: 2285
Document Type: Article
ID: 722477.0
Understanding the role of dispersion in Frustrated Lewis Pairs and classical Lewis adducts: a Domain Based Local Pair Natural Orbital Coupled Cluster study.
Authors: Bistoni, Giovanni; Auer, Alexander A.; Neese, Frank
Date of Publication (YYYY-MM-DD): 2016
Title of Journal: Chemistry A European Journal
Volume: 22
Start Page: 1
End Page: 10
Document Type: Article
ID: 722686.1
Entries: 1-10  
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