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1

Efficient implementation of the analytic second derivatives of Hartree–Fock and hybrid DFT energies: a detailed analysis of different approximations

Bykov, Dmytro, Petrenko, Taras, Izsák, Róbert, Kossmann, Simone, Becker, Ute, Valeev, Edward, Neese, Frank

Journal:

Molecular Physics

Year:

2015

Language:

english

File:

PDF, 493 KB

english, 2015

2

3,4,5,6-Tetrafluorophenylnitren-2-yl: A Ground-State Quartet Triradical

Dirk Grote, Christopher Finke, Simone Kossmann, Frank Neese, Wolfram Sander

Journal:

Chemistry - A European Journal

Year:

2010

Language:

english

File:

PDF, 606 KB

english, 2010

3

Choline Saccharinate and Choline Acesulfamate: Ionic Liquids with Low Toxicities

Nockemann, Peter, Thijs, Ben, Driesen, Kris, Janssen, Colin R., Van Hecke, Kristof, Van Meervelt, Luc, Kossmann, Simone, Kirchner, Barbara, Binnemans, Koen

Journal:

Journal of Physical Chemistry B

Year:

2007

Language:

english

File:

PDF, 347 KB

english, 2007

4

[ACM Press the 2010 international conference - Indianapolis, Indiana, USA (2010.06.06-2010.06.10)] Proceedings of the 2010 international conference on Management of data - SIGMOD '10 - An evaluation of alternative architectures for transaction processing in the cloud

Kossmann, Donald, Kraska, Tim, Loesing, Simon

Year:

2010

Language:

english

File:

PDF, 1.08 MB

english, 2010

5

Comparison of two efficient approximate Hartee–Fock approaches

Simone Kossmann, Frank Neese

Journal:

Chemical Physics Letters

Year:

2009

Language:

english

File:

PDF, 193 KB

english, 2009

6

Surface redox chemistry of adsorbed viologens on Cu(100)

Pham, Duc-Thanh, Gentz, Knud, Z?rlein, Caroline, Hai, Nguyen T. M., Tsay, Sung-Lin, Kirchner, Barbara, Kossmann, Simone, Wandelt, Klaus, Broekmann, Peter

Journal:

New Journal of Chemistry

Year:

2006

Language:

english

File:

PDF, 2.25 MB

english, 2006

7

Efficient time-dependent density functional theory approximations for hybrid density functionals: Analytical gradients and parallelization

Petrenko, Taras, Kossmann, Simone, Neese, Frank

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 638 KB

english, 2011

8

Derivation and assessment of relativistic hyperfine-coupling tensors on the basis of orbital-optimized second-order Mo̸ller–Plesset perturbation theory and the second-order Douglas–Kroll–Hess transformation

Sandhoefer, Barbara, Kossmann, Simone, Neese, Frank

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 562 KB

english, 2013

9

Assessment of Orbital-Optimized, Spin-Component Scaled Second-Order Many-Body Perturbation Theory for Thermochemistry and Kinetics

Neese, Frank, Schwabe, Tobias, Kossmann, Simone, Schirmer, Birgitta, Grimme, Stefan

Journal:

Journal of Chemical Theory and Computation

Year:

2009

Language:

english

File:

PDF, 717 KB

english, 2009

10

2,3,5,6-Tetrafluorophenylnitren-4-yl: Electron Paramagnetic Resonance Spectroscopic Characterization of a Quartet-Ground-State Nitreno Radical

Sander, Wolfram, Grote, Dirk, Kossmann, Simone, Neese, Frank

Journal:

Journal of the American Chemical Society

Year:

2008

Language:

english

File:

PDF, 302 KB

english, 2008

11

Performance of modern density functional theory for the prediction of hyperfine structure: meta-GGA and double hybrid functionals

Kossmann, Simone, Kirchner, Barbara, Neese, Frank

Journal:

Molecular Physics

Year:

2007

Language:

english

File:

PDF, 369 KB

english, 2007

12

Efficient Structure Optimization with Second-Order Many-Body Perturbation Theory: The RIJCOSX-MP2 Method

Kossmann, Simone, Neese, Frank

Journal:

Journal of Chemical Theory and Computation

Year:

2010

Language:

english

File:

PDF, 1.22 MB

english, 2010

13

Correlated ab Initio Spin Densities for Larger Molecules: Orbital-Optimized Spin-Component-Scaled MP2 Method

Kossmann, Simone, Neese, Frank

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 297 KB

english, 2010

14

[ACM Press the 2015 ACM SIGMOD International Conference - Melbourne, Victoria, Australia (2015.05.31-2015.06.04)] Proceedings of the 2015 ACM SIGMOD International Conference on Management of Data - SIGMOD '15 - Rack-Scale In-Memory Join Processing using RDMA

Barthels, Claude, Loesing, Simon, Alonso, Gustavo, Kossmann, Donald

Year:

2015

Language:

english

File:

PDF, 772 KB

english, 2015

15

[ACM Press the 2015 ACM SIGMOD International Conference - Melbourne, Victoria, Australia (2015.05.31-2015.06.04)] Proceedings of the 2015 ACM SIGMOD International Conference on Management of Data - SIGMOD '15 - On the Design and Scalability of Distributed Shared-Data Databases

Loesing, Simon, Pilman, Markus, Etter, Thomas, Kossmann, Donald

Year:

2015

Language:

english

File:

PDF, 1.01 MB

english, 2015

16

[ACM Press the 2012 Joint EDBT/ICDT Workshops - Berlin, Germany (2012.03.30-2012.03.30)] Proceedings of the 2012 Joint EDBT/ICDT Workshops on - EDBT-ICDT '12 - Stormy

Loesing, Simon, Hentschel, Martin, Kraska, Tim, Kossmann, Donald

Year:

2012

Language:

english

File:

PDF, 1.24 MB

english, 2012

17

Cloudy

Kossmann, Donald, Kraska, Tim, Loesing, Simon, Merkli, Stephan, Mittal, Raman, Pfaffhauser, Flavio

Journal:

Proceedings of the VLDB Endowment

Year:

2010

Language:

english

File:

PDF, 749 KB

english, 2010

18

Environmental Enrichment Attenuates Traumatic Brain Injury-Induced Neuronal Hyperexcitability in Supragranular Layers of Sensory Cortex

Alwis, Dasuni Sathsara, Yan, Edwin, Johnstone, Victoria, Carron, Simone, Hellewell, Sarah, Morganti-Kossmann, Cristina, Rajan, Ramesh

Journal:

Journal of Neurotrauma

Year:

2015

Language:

english

File:

PDF, 1.98 MB

english, 2015

19

[ACM Press the Second International Workshop - Providence, Rhode Island (2009.06.29-2009.06.29)] Proceedings of the Second International Workshop on Testing Database Systems - DBTest '09 - How is the weather tomorrow?

Binnig, Carsten, Kossmann, Donald, Kraska, Tim, Loesing, Simon

Year:

2009

Language:

english

File:

PDF, 181 KB

english, 2009

20

Analytic energy derivatives for the calculation of the first-order molecular properties using the domain-based local pair-natural orbital coupled-cluster theory

Datta, Dipayan, Kossmann, Simone, Neese, Frank

Journal:

The Journal of Chemical Physics

Year:

2016

Language:

english

File:

PDF, 1.38 MB

english, 2016