Home News About Us Contact Contributors Disclaimer Privacy Policy Help FAQ

Home
Search
Quick Search
Advanced
Fulltext
Browse
Collections
Persons
My eDoc
Session History
Login
Name:
Password:
Documentation
Help
Support Wiki
Direct access to
document ID:


          Display Documents


Institute:
Collection:
Print in Citation style Print version     Display:
Sort by: Display records with Fulltext only
Entries: 1-10  
 Basket 
On the theoretical prediction of fluorescence rates from first principles using the path integral approach
Authors: de Souza, Bernardo; Neese, Frank; Izsak, Robert
Date of Publication (YYYY-MM-DD): 2018-01-21
Title of Journal: Journal of Chemical Physics
Volume: 148
Issue / Number: 3
Start Page: 034104-1
End Page: 034104-11
Sequence Number of Article: 034104
Document Type: Article
ID: 735569.0
Communication: Exact analytical derivatives for the domain-based local pair natural orbital MP2 method (DLPNO-MP2)
Authors: Pinski, Peter; Neese, Frank
Date of Publication (YYYY-MM-DD): 2018-01-21
Title of Journal: Journal of Chemical Physics
Volume: 148
Issue / Number: 3
Start Page: 031101-1
End Page: 031101-5
Sequence Number of Article: 031101
Document Type: Article
ID: 735581.0
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
Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)]
Authors: Guo, Yang; Riplinger, Christoph; Becker, Ute; Liakos, Dimitrios; Minenkov, Yury; Cavallo, Luigi; Neese, Frank
Date of Publication (YYYY-MM-DD): 2018-01-07
Title of Journal: Journal of Chemical Physics
Volume: 148
Issue / Number: 1
Start Page: 011101-1
End Page: 011101-5
Sequence Number of Article: 011101
Document Type: Article
ID: 735575.0
Exploring the Accuracy of a Low Scaling Similarity Transformed Equation of Motion Method for Vertical Excitation Energies
Authors: Dutta, Achintya; Nooijen, Marcel; Neese, Frank; Izsak, Robert
Date of Publication (YYYY-MM-DD): 2018-01
Title of Journal: Journal of Chemical Theory and Computation
Volume: 14
Issue / Number: 1
Start Page: 72
End Page: 91
Document Type: Article
ID: 735571.0
Exploring the Accuracy of a Low Scaling Similarity Transformed Equation of Motion Method for Vertical Excitation Energies.
Authors: Dutta, Achintya Kumar; Nooijen, Marcel; Neese, Frank; Izsak, Robert
Date of Publication (YYYY-MM-DD): 2018
Title of Journal: Journal of Chemical Theory and Computation
Volume: 14
Issue / Number: 1
Start Page: 72
End Page: 91
Document Type: Article
ID: 735206.0
Domain-Based Local Pair Natural Orbital Version of Mukherjee's State-Specific Coupled Cluster Method
Authors: Brabec, Jiri; Lang, Jakub; Saitow, Masaaki; Pittner, Jiri; Neese, Frank; Demel, Ondrej
Date of Publication (YYYY-MM-DD): 2018
Title of Journal: Journal of Chemical Theory and Computation
Volume: 14
Issue / Number: 3
Start Page: 1370
End Page: 1382
Document Type: Article
ID: 741005.0
Pair Natural Orbital Restricted Open-Shell Configuration Interaction (PNO-ROCIS) Approach for Calculating X-ray Absorption Spectra of Large Chemical Systems
Authors: Maganas, Dimitrios; DeBeer, Serena; Neese, Frank
Date of Publication (YYYY-MM-DD): 2018
Title of Journal: Journal of Physical Chemistry A
Volume: 122
Issue / Number: 5
Start Page: 1215
End Page: 1227
Document Type: Article
ID: 741025.0
Electronic Structure and Spin Multiplicity of Iron Tetraphenylporphyrins in Their Reduced States as Determined by a Combination of Resonance Raman Spectroscopy and Quantum Chemistry
Authors: Römelt, Christina; Ye, Shengfa; Bill, Eckhard; Weyhermüller, Thomas; van Gastel, Maurice; Neese, Frank
Date of Publication (YYYY-MM-DD): 2018
Title of Journal: Inorganic Chemistry
Volume: 57
Issue / Number: 4
Start Page: 2141
End Page: 2148
Document Type: Article
ID: 741028.0
The [U2F12]2- Anion of Sr[U2F12 ]
Authors: Scheibe, Bemjamin; Pietzonka, Clemens; Mustonen, Otto; Karppinen, Maarit; Karttunen, Antti J.; Atanasov, Mihail; Neese, Frank; Conrad, Matthias; Kraus, Florian
Date of Publication (YYYY-MM-DD): 2018
Title of Journal: Angewandte Chemie-International Edition
Volume: 57
Issue / Number: 11
Start Page: 2914
End Page: 2918
Document Type: Article
ID: 741030.0
Entries: 1-10  
The scope and number of records on eDoc is subject to the collection policies defined by each institute - see "info" button in the collection browse view.