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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
Atomically dispersed vanadium oxides on multiwalled carbon nanotubes via atomic layer deposition: A multiparameter optimization
Authors: Düngen, Pascal; Greiner, Mark; Böhm, Karl-Heinz; Spanos, Ioannis; Huang, Xing; Auer, Alexander A.; Schlögl, Robert; Heumann, Saskia
Date of Publication (YYYY-MM-DD): 2018-01
Title of Journal: Journal of Vacuum Science & Technology A
Volume: 36
Issue / Number: 1
Start Page: 01A126-1
End Page: 01A126-9
Sequence Number of Article: 01A126
Document Type: Article
ID: 735570.0
Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals
Authors: Stoychev, Georgi L.; Auer, Alexander A.; Izsak, Robert; Neese, Frank
Date of Publication (YYYY-MM-DD): 2018
Title of Journal: Journal of Chemical Theory and Computation
Volume: 14
Issue / Number: 2
Start Page: 619
End Page: 637
Document Type: Article
ID: 741032.0
N-Functionalized Hydrothermal Carbon Materials using Urotropine as N-Precursor.
Authors: Straten, Jan Willem; Schleker, Philipp; Krasowska, Małgorzata; Veroutis, Emmanouil; Granwehr, Josef; Auer, Alexander A.; Hetaba, Walid; Becker, Sylvia; Schlögl, Robert; Heumann, Saskia
Date of Publication (YYYY-MM-DD): 2018
Title of Journal: Chemistry - A European Journal
Volume: ?
Start Page: 1
End Page: 22
Document Type: Article
ID: 741033.0
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
A toolchain for the automatic generation of computer codes for correlated wavefunction calculations
Authors: Krupicka, Martin; Sivalingam, Kantharuban; Huntington, Lee; Auer, Alexander A.; Neese, Frank
Date of Publication (YYYY-MM-DD): 2017
Title of Journal: Journal of Computational Chemistry
Volume: 38
Issue / Number: 21
Start Page: 1853
End Page: 1868
Document Type: Article
ID: 733884.0
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
Standardized Benchmarking of Water Splitting Catalysts in a Combined Electrochemical Flow Cell/Inductively Coupled Plasma-Optical Emission Spectrometry (ICP-OES) Setup
Authors: Spanos, Ioannis; Auer, Alexander A.; Neugebauer, Sebastian; Deng, Xiaohui; Tueysuez, Harun; Schlögl, Robert
Date of Publication (YYYY-MM-DD): 2017
Title of Journal: ACS Catalysis
Volume: 7
Issue / Number: 6
Start Page: 3768
End Page: 3778
Document Type: Article
ID: 734277.0
Automatic Generation of Auxiliary Basis Sets
Authors: Stoychev, Georgi L.; 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: 2
Start Page: 554
End Page: 562
Document Type: Article
ID: 734280.0
Entries: 1-10  
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