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1

Why does the B3LYP hybrid functional fail for metals?

Paier, Joachim, Marsman, Martijn, Kresse, Georg

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 433 KB

english, 2007

2

Water Interaction with Iron Oxides

Dementyev, Petr, Dostert, Karl-Heinz, Ivars-Barceló, Francisco, O'Brien, Casey P., Mirabella, Francesca, Schauermann, Swetlana, Li, Xiaoke, Paier, Joachim, Sauer, Joachim, Freund, Hans-Joachim

Journal:

Angewandte Chemie International Edition

Year:

2015

Language:

english

File:

PDF, 1.64 MB

english, 2015

3

Cu2ZnSnS4 as a potential photovoltaic material: A hybrid Hartree-Fock density functional theory study

Paier, Joachim, Asahi, Ryoji, Nagoya, Akihiro, Kresse, Georg

Journal:

Physical Review B

Year:

2009

Language:

english

File:

PDF, 578 KB

english, 2009

4

The Perdew–Burke–Ernzerhof exchange-correlation functional applied to the G2-1 test set using a plane-wave basis set

Paier, Joachim, Hirschl, Robin, Marsman, Martijn, Kresse, Georg

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 430 KB

english, 2005

5

Quantitative Structure—Activity Realtionships for the Enantioselectivity of Oxirane Ring-Opening Catalyzed by Epoxide Hydrolases.

Simona Funar-Timofei, Takahiro Suzuki, Joachim A. Paier, Andreas Steinreiber, Kurt Faber, Walter M. F. Fabian

Journal:

Year:

2003

File:

PDF, 55 KB

2003

6

Accurate treatment of solids with the HSE screened hybrid

Thomas M. Henderson, Joachim Paier, Gustavo E. Scuseria

Journal:

physica status solidi (b)

Year:

2011

Language:

english

File:

PDF, 233 KB

english, 2011

7

Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets

Paier, Joachim, Diaconu, Cristian V., Scuseria, Gustavo E., Guidon, Manuel, VandeVondele, Joost, Hutter, Jürg

Journal:

Physical Review B

Year:

2009

Language:

english

File:

PDF, 126 KB

english, 2009

8

Defect energetics in ZnO: A hybrid Hartree-Fock density functional study

Oba, Fumiyasu, Togo, Atsushi, Tanaka, Isao, Paier, Joachim, Kresse, Georg

Journal:

Physical Review B

Year:

2008

Language:

english

File:

PDF, 517 KB

english, 2008

9

Oxygen Defects and Surface Chemistry of Ceria: Quantum Chemical Studies Compared to Experiment

Paier, Joachim, Penschke, Christopher, Sauer, Joachim

Journal:

Chemical Reviews

Year:

2013

Language:

english

File:

PDF, 7.28 MB

english, 2013

10

The AM05 density functional applied to solids

Mattsson, Ann E., Armiento, Rickard, Paier, Joachim, Kresse, Georg, Wills, John M., Mattsson, Thomas R.

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 428 KB

english, 2008

11

van der Waals Interactions in Ionic and Semiconductor Solids

Zhang, Guo-Xu, Tkatchenko, Alexandre, Paier, Joachim, Appel, Heiko, Scheffler, Matthias

Journal:

Physical Review Letters

Year:

2011

Language:

english

File:

PDF, 525 KB

english, 2011

12

Surface by Au Adatoms

Pan, Yi, Nilius, Niklas, Freund, Hans-Joachim, Paier, Joachim, Penschke, Christopher, Sauer, Joachim

Journal:

Physical Review Letters

Year:

2013

Language:

english

File:

PDF, 633 KB

english, 2013

13

Assessing the performance of recent density functionals for bulk solids

Csonka, Gábor I., Perdew, John P., Ruzsinszky, Adrienn, Philipsen, Pier H. T., Lebègue, Sébastien, Paier, Joachim, Vydrov, Oleg A., Ángyán, János G.

Journal:

Physical Review B

Year:

2009

Language:

english

File:

PDF, 339 KB

english, 2009

14

Oligomeric Vanadium Oxide Species Supported on the CeO 2 (111) Surface: Structure and Reactivity Studied by Density Functional Theory

Penschke, Christopher, Paier, Joachim, Sauer, Joachim

Journal:

The Journal of Physical Chemistry C

Year:

2013

Language:

english

File:

PDF, 1.12 MB

english, 2013

15

Support Effect in Oxide Catalysis: Methanol Oxidation on Vanadia/Ceria

Kropp, Thomas, Paier, Joachim, Sauer, Joachim

Journal:

Journal of the American Chemical Society

Year:

2014

Language:

english

File:

PDF, 1.98 MB

english, 2014

16

Reactions of Methanol with Pristine and Defective Ceria (111) Surfaces: A Comparison of Density Functionals

Kropp, Thomas, Paier, Joachim

Journal:

The Journal of Physical Chemistry C

Year:

2014

Language:

english

File:

PDF, 990 KB

english, 2014

17

Catalytic Performance of Vanadium MIL-47 and Linker-Substituted Variants in the Oxidation of Cyclohexene: A Combined Theoretical and Experimental Approach

Vandichel, Matthias, Biswas, Shyam, Leus, Karen, Paier, Joachim, Sauer, Joachim, Verstraelen, Toon, Van Der Voort, Pascal, Waroquier, Michel, Van Speybroeck, Veronique

Journal:

Year:

2014

Language:

english

File:

PDF, 2.25 MB

english, 2014

18

Stability and migration barriers of small vanadium oxide clusters on the CeO2(111) surface studied by density functional theory

Paier, Joachim, Kropp, Thomas, Penschke, Christopher, Sauer, Joachim

Journal:

Faraday Discussions

Year:

2013

Language:

english

File:

PDF, 535 KB

english, 2013

19

Zentren der Methanaktivierung auf Oberflächen von Lithium-dotiertem MgO

Kwapien, Karolina, Paier, Joachim, Sauer, Joachim, Geske, Michael, Zavyalova, Ulyana, Horn, Raimund, Schwach, Pierre, Trunschke, Annette, Schlögl, Robert

Journal:

Angewandte Chemie

Year:

2014

Language:

german

File:

PDF, 1.07 MB

german, 2014

20

Hybrid functionals including random phase approximation correlation and second-order screened exchange

Paier, Joachim, Janesko, Benjamin G., Henderson, Thomas M., Scuseria, Gustavo E., Grüneis, Andreas, Kresse, Georg

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 693 KB

english, 2010

21

CO adsorption on metal surfaces: A hybrid functional study with plane-wave basis set

Stroppa, Alessandro, Termentzidis, Konstantinos, Paier, Joachim, Kresse, Georg, Hafner, Jürgen

Journal:

Physical Review B

Year:

2007

Language:

english

File:

PDF, 452 KB

english, 2007

22

Sites for Methane Activation on Lithium-Doped Magnesium Oxide Surfaces

Kwapien, Karolina, Paier, Joachim, Sauer, Joachim, Geske, Michael, Zavyalova, Ulyana, Horn, Raimund, Schwach, Pierre, Trunschke, Annette, Schlögl, Robert

Journal:

Angewandte Chemie International Edition

Year:

2014

Language:

english

File:

PDF, 1.07 MB

english, 2014

23

Dielectric properties and excitons for extended systems from hybrid functionals

Paier, Joachim, Marsman, Martijn, Kresse, Georg

Journal:

Physical Review B

Year:

2008

Language:

english

File:

PDF, 125 KB

english, 2008

24

Assessment of correlation energies based on the random-phase approximation

Paier, Joachim, Ren, Xinguo, Rinke, Patrick, Scuseria, Gustavo E, Grüneis, Andreas, Kresse, Georg, Scheffler, Matthias

Journal:

New Journal of Physics

Year:

2012

Language:

english

File:

PDF, 178 KB

english, 2012

25

Revisited

Feiten, Felix E., Seifert, Jan, Paier, Joachim, Kuhlenbeck, Helmut, Winter, Helmut, Sauer, Joachim, Freund, Hans-Joachim

Journal:

Physical Review Letters

Year:

2015

Language:

english

File:

PDF, 3.38 MB

english, 2015

26

Erratum: “Hybrid functionals including random phase approximation correlation and second-order screened exchange” [J. Chem. Phys. 132, 094103 (2010)]

Paier, Joachim, Janesko, Benjamin G., Henderson, Thomas M., Scuseria, Gustavo E., Grüneis, Andreas, Kresse, Georg

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 484 KB

english, 2010

27

Adsorption of water on the Fe 3 O 4 (111) surface: Structures, Stabilities, and Vibrational Properties studied by Density Functional Theory

Li, Xiaoke, Paier, Joachim

Journal:

The Journal of Physical Chemistry C

Year:

2015

Language:

english

File:

PDF, 2.50 MB

english, 2015

28

Methanol adsorption on monocrystalline ceria surfaces

Yang, Chengwu, Bebensee, Fabian, Nefedov, Alexei, Wöll, Christof, Kropp, Thomas, Komissarov, Leonid, Penschke, Christopher, Moerer, Robin, Paier, Joachim, Sauer, Joachim

Journal:

Journal of Catalysis

Year:

2016

Language:

english

File:

PDF, 1.47 MB

english, 2016

29

Hybrid Density Functionals Applied to Complex Solid Catalysts: Successes, Limitations, and Prospects

Journal:

Catalysis Letters

Year:

2016

Language:

english

File:

PDF, 3.65 MB

english, 2016

30

Structural and Electronic Effects on the Properties of Fe 2 (dobdc) upon Oxidation with N 2 O

Borycz, Joshua, Paier, Joachim, Verma, Pragya, Darago, Lucy E., Xiao, Dianne J., Truhlar, Donald G., Long, Jeffrey R., Gagliardi, Laura

Journal:

Inorganic Chemistry

Year:

2016

Language:

english

File:

PDF, 3.00 MB

english, 2016

31

Water Interaction with Iron Oxides

Dementyev, Petr, Dostert, Karl-Heinz, Ivars-Barceló, Francisco, O'Brien, Casey P., Mirabella, Francesca, Schauermann, Swetlana, Li, Xiaoke, Paier, Joachim, Sauer, Joachim, Freund, Hans-Joachim

Journal:

Angewandte Chemie

Year:

2015

Language:

english

File:

PDF, 1.63 MB

english, 2015

32

ChemInform Abstract: Oxygen Defects and Surface Chemistry of Ceria: Quantum Chemical Studies Compared to Experiment

Paier, Joachim, Penschke, Christopher, Sauer, Joachim

Journal:

Year:

2013

File:

PDF, 18 KB

2013

33

ChemInform Abstract: Hybrid Density Functionals Applied to Complex Solid Catalysts: Successes, Limitations, and Prospects

Journal:

Year:

2016

File:

PDF, 16 KB

2016

34

Surface by Au Adatoms [Phys. Rev. Lett. 111 , 206101 (2013)]

Pan, Yi, Nilius, Niklas, Freund, Hans-Joachim, Paier, Joachim, Penschke, Christopher, Sauer, Joachim

Journal:

Physical Review Letters

Year:

2015

Language:

english

File:

PDF, 34 KB

english, 2015

35

Reduction and oxidation of Au adatoms on the CeO 2 (111) surface – DFT+U versus hybrid functionals

Penschke, Christopher, Paier, Joachim

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 2.10 MB

english, 2017

36

Oxidative dehydrogenation of methanol at ceria-supported vanadia oligomers

Kropp, Thomas, Paier, Joachim, Sauer, Joachim

Journal:

Journal of Catalysis

Year:

2017

Language:

english

File:

PDF, 961 KB

english, 2017

37

Interactions of Water with the (111) and (100) Surfaces of Ceria

Kropp, Thomas, Paier, Joachim, Sauer, Joachim

Journal:

The Journal of Physical Chemistry C

Year:

2017

Language:

english

File:

PDF, 1.76 MB

english, 2017

38

O2 Activation on Ceria Catalysts - The Importance of Substrate Crystallographic Orientation

Yang, Chengwu, Yu, Xiaojuan, Heissler, Stefan, Weidler, Peter, Nefedov, Alexei, Wang, Yuemin, Wöll, Christof, Kropp, Thomas, Paier, Joachim, Sauer, Joachim

Journal:

Angewandte Chemie International Edition

Year:

2017

Language:

english

File:

PDF, 1.18 MB

english, 2017

39

O2 Activation on Ceria Catalysts - The Importance of Substrate Crystallographic Orientation

Yang, Chengwu, Yu, Xiaojuan, Heissler, Stefan, Weidler, Peter, Nefedov, Alexei, Wang, Yuemin, Wöll, Christof, Kropp, Thomas, Paier, Joachim, Sauer, Joachim

Journal:

Angewandte Chemie

Year:

2017

Language:

english

File:

PDF, 1.18 MB

english, 2017

40

Toward an Understanding of Selective Alkyne Hydrogenation on Ceria: On the Impact of O Vacancies on H 2 Interaction with CeO 2 (111)

Werner, Kristin, Weng, Xuefei, Calaza, Florencia, Sterrer, Martin, Kropp, Thomas, Paier, Joachim, Sauer, Joachim, Wilde, Markus, Fukutani, Katsuyuki, Shaikhutdinov, Shamil, Freund, Hans-Joachim

Journal:

Journal of the American Chemical Society

Year:

2017

Language:

english

File:

PDF, 2.63 MB

english, 2017

41

Cooperative formation of long-range ordering in water ad-layers on Fe3O4(111)

Mirabella, Francesca, Zaki, Eman, Ivars-Barcelo, Francisco, Li, Xiaoke, Paier, Joachim, Sauer, Joachim, Shaikhutdinov, Shamil, Freund, Hans-Joachim

Journal:

Angewandte Chemie International Edition

Year:

2017

Language:

english

File:

PDF, 1.57 MB

english, 2017

42

Cooperative formation of long-range ordering in water ad-layers on Fe3O4(111)

Mirabella, Francesca, Zaki, Eman, Ivars-Barcelo, Francisco, Li, Xiaoke, Paier, Joachim, Sauer, Joachim, Shaikhutdinov, Shamil, Freund, Hans-Joachim

Journal:

Angewandte Chemie

Year:

2017

Language:

english

File:

PDF, 1.57 MB

english, 2017

43

Vanadium Oxide Oligomers and Ordered Monolayers Supported on CeO 2 (111): Structure and Stability Studied by Density Functional Theory

Penschke, Christopher, Paier, Joachim, Sauer, Joachim

Journal:

The Journal of Physical Chemistry C

Year:

2018

Language:

english

File:

PDF, 2.54 MB

english, 2018

44

Water adsorption on the Fe 3 O 4 (111) surface: dissociation and network formation

Zaki, Eman, Mirabella, Francesca, Ivars-Barceló, Francisco, Seifert, Jan, Carey, Spencer, Shaikhutdinov, Shamil, Freund, Hans-Joachim, Li, Xiaoke, Paier, Joachim, Sauer, Joachim

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 5.62 MB

english, 2018

45

Partial Oxidation of Methanol on the Fe 3 O 4 (111) Surface Studied by Density Functional Theory

Li, Xiaoke, Paier, Joachim

Journal:

The Journal of Physical Chemistry C

Year:

2019

Language:

english

File:

PDF, 1.26 MB

english, 2019

46

Elucidating Surface Structure with Action Spectroscopy

Liu, Yun, Wu, Zongfang, Naschitzki, Matthias, Gewinner, Sandy, Schöllkopf, Wieland, Li, Xiaoke, Paier, Joachim, Sauer, Joachim, Kuhlenbeck, Helmut, Freund, Hans-Joachim

Journal:

Journal of the American Chemical Society

Year:

2020

File:

PDF, 4.30 MB

2020

47

Vibrational properties of CO 2 adsorbed on the Fe 3 O 4 (111) surface: Insights gained from DFT

Li, Xiaoke, Paier, Joachim

Journal:

The Journal of Chemical Physics

Year:

2020

Language:

english

File:

PDF, 2.18 MB

english, 2020

48

Reaction dynamics of metal/oxide catalysts: Methanol oxidation at vanadium oxide films on Rh(1Â 1Â 1) from UHV to 10â2 mbar

von Boehn, Bernhard, Penschke, Christopher, Li, Xiaoke, Paier, Joachim, Sauer, Joachim, Krisponeit, Jon-Olaf, Flege, Jan Ingo, Falta, Jens, Marchetto, Helder, Franz, Torsten, Lilienkamp, Gerhard, Imbi

Journal:

Journal of Catalysis

Year:

2020

File:

PDF, 1.60 MB

2020

49

Machine Learning in Computational Surface Science and Catalysis: Case Studies on Water and MetalâOxide Interfaces

Li, Xiaoke, Paier, Wolfgang, Paier, Joachim

Journal:

Frontiers in Chemistry

Year:

2020

File:

PDF, 2.44 MB

2020

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