J. Paier

发表

Van der Waals interactions in ionic and semiconductor solids.

A. Tkatchenko, M. Scheffler, Guo-Xu Zhang, 2011, Physical review letters.

Photochemistry of ethylene: a multireference configuration interaction investigation of the excited-state energy surfaces.

J. Paier, M. Barbatti, H. Lischka, 2004, The Journal of chemical physics.

Assessing the performance of recent density functionals for bulk solids

J. Perdew, A. Ruzsinszky, G. Csonka, 2009, 0903.4037.

Screened hybrid density functionals applied to solids.

J. Paier, J. Ángyán, G. Kresse, 2006, The Journal of chemical physics.

Hybrid functionals applied to extended systems

J. Paier, G. Kresse, M. Marsman, 2008, Journal of physics. Condensed matter : an Institute of Physics journal.

Machine Learning in Computational Surface Science and Catalysis: Case Studies on Water and Metal–Oxide Interfaces

J. Paier, Xiaoke Li, Wolfgang Paier, 2020, Frontiers in Chemistry.

Water Interaction with Iron Oxides.

J. Paier, H. Freund, J. Sauer, 2015, Angewandte Chemie.

Cooperative Formation of Long-Range Ordering in Water Ad-layers on Fe3 O4 (111) Surfaces.

J. Paier, H. Freund, J. Sauer, 2018, Angewandte Chemie.

Water adsorption on the Fe3O4(111) surface: dissociation and network formation.

J. Paier, H. Freund, J. Sauer, 2018, Physical chemistry chemical physics : PCCP.

Surface Termination of Fe3O4(111) Films Studied by CO Adsorption Revisited.

J. Paier, H. Freund, J. Sauer, 2017, The journal of physical chemistry. B.

Vibrational properties of CO2 adsorbed on the Fe3O4 (111) surface: Insights gained from DFT.

J. Paier, Xiaoke Li, 2020, The Journal of chemical physics.

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

Georg Kresse, Andreas Grüneis, Thomas M Henderson, 2010, The Journal of chemical physics.

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

J. Paier, 2016, Catalysis Letters.

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

J. Paier, T. Kropp, 2014 .

Activity versus Selectivity of the Methanol Oxidation at Ceria Surfaces: A Comparative First-Principles Study

J. Paier, T. Kropp, 2015 .

Oxidative dehydrogenation of methanol at ceria-supported vanadia oligomers

J. Paier, J. Sauer, T. Kropp, 2017 .

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

I. Tanaka, J. Paier, G. Kresse, 2008 .

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

J. Paier, P. Weidler, Chengwu Yang, 2017, Angewandte Chemie.

Editorial: Interfacial Structures and Their Properties

J. Paier, P. Broqvist, Xiaohang Lin, 2021, Frontiers in Chemistry.

Ground-state properties of multivalent manganese oxides: Density functional and hybrid density functional calculations

Georg Kresse, Martijn Marsman, Cesare Franchini, 2007 .

Why does the B3LYP hybrid functional fail for metals?

Georg Kresse, Martijn Marsman, J. Paier, 2007, The Journal of chemical physics.

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

J. Paier, J. Sauer, T. Kropp, 2017 .

Assessment of correlation energies based on the random-phase approximation

Georg Kresse, Gustavo E. Scuseria, Matthias Scheffler, 2011, 1111.0173.

Sites for methane activation on lithium-doped magnesium oxide surfaces.

J. Paier, R. Schlögl, J. Sauer, 2014, Angewandte Chemie.

Density functional theory study of MnO by a hybrid functional approach

Georg Kresse, Cesare Franchini, J. Paier, 2005 .

Oxygen defects and surface chemistry of ceria: quantum chemical studies compared to experiment.

J. Paier, J. Sauer, Christopher Penschke, 2013, Chemical reviews.

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

Georg Kresse, Martijn Marsman, J. Paier, 2005, The Journal of chemical physics.

Vanadium Oxide Oligomers and Ordered Monolayers Supported on CeO2(111): Structure and Stability Studied by Density Functional Theory

J. Paier, J. Sauer, Christopher Penschke, 2018 .

Toward an Understanding of Selective Alkyne Hydrogenation on Ceria: On the Impact of O Vacancies on H2 Interaction with CeO2(111).

J. Paier, H. Freund, J. Sauer, 2017, Journal of the American Chemical Society.

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

G. Kresse, J. Paier, J. Hafner, 2007, 0706.3615.

Electronic structure of reduced CeO2(111) surfaces interacting with hydrogen as revealed through electron energy loss spectroscopy in comparison with theoretical investigations

J. Paier, H. Freund, P. Bagus, 2021 .

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

Joost VandeVondele, Manuel Guidon, Gustavo E. Scuseria, 2009, 0908.1340.

Second-order Møller-Plesset perturbation theory applied to extended systems. I. Within the projector-augmented-wave formalism using a plane wave basis set.

J. Paier, G. Kresse, M. Marsman, 2009, The Journal of chemical physics.

Accurate treatment of solids with the HSE screened hybrid

G. Scuseria, J. Paier, T. M. Henderson, 2011 .

Adsorption of Water on the Fe3O4(111) Surface: Structures, Stabilities, and Vibrational Properties Studied by Density Functional Theory

J. Paier, Xiaoke Li, 2016 .

The AM05 density functional applied to solids.

Georg Kresse, Rickard Armiento, J. Paier, 2008, The Journal of chemical physics.

Reduction and oxidation of Au adatoms on the CeO2(111) surface - DFT+U versus hybrid functionals.

J. Paier, Christopher Penschke, 2017, Physical chemistry chemical physics : PCCP.

Models for Reactions in Confined Space: Can Surface Science Contribute? A Review and Perspective

J. Paier, F. Stavale, H. Freund, 2023, Topics in Catalysis.

Methanol adsorption on monocrystalline ceria surfaces

J. Paier, Chengwu Yang, F. Bebensee, 2016 .

Reaction dynamics of metal/oxide catalysts: Methanol oxidation at vanadium oxide films on Rh(1 1 1) from UHV to 10−2 mbar

J. Paier, J. Flege, Jon-Olaf Krisponeit, 2020 .

Support effect in oxide catalysis: methanol oxidation on vanadia/ceria.

J. Paier, J. Sauer, T. Kropp, 2014, Journal of the American Chemical Society.

Elucidating Surface Structure with Action Spectroscopy

J. Paier, H. Freund, Yun Liu, 2020, Journal of the American Chemical Society.

Erratum: “Screened hybrid density functionals applied to solids” [J. Chem. Phys. 124, 154709 (2006)]

Georg Kresse, János G. Ángyán, Martijn Marsman, 2006 .

Cu 2 ZnSnS 4 as a potential photovoltaic material: A hybrid Hartree-Fock density functional theory study

Georg Kresse, Ryoji Asahi, J. Paier, 2009 .

Titration of Ce3+ ions in the CeO2(111) surface by Au adatoms.

J. Paier, H. Freund, Yi Pan, 2013, Physical Review Letters.

Surface structure of V_{2}O_{3}(0001) revisited.

J. Paier, H. Freund, J. Sauer, 2015, Physical review letters.

Formation of carbonate and oxalate species on a Cobalt-modified Fe3O4(111) surface: Comparison of DFT+U, hybrid functionals, and the random phase approximation

J. Paier, Xiaoke Li, 2022, Surface Science.

Structural and Electronic Effects on the Properties of Fe2(dobdc) upon Oxidation with N2O.

J. Paier, D. Truhlar, J. Long, 2016, Inorganic chemistry.

Dielectric properties and excitons for extended systems from hybrid functionals

Georg Kresse, Martijn Marsman, J. Paier, 2008 .

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

J. Paier, T. Verstraelen, M. Vandichel, 2014 .

Optical spectra of Si nanocrystallites: Bethe-Salpeter approach versus time-dependent density-functional theory

F. Bechstedt, J. Paier, G. Kresse, 2008 .

Adsorption of CH4 on the Pt(111) surface: Random phase approximation compared to density functional theory.

J. Paier, J. Sauer, Christopher Sheldon, 2021, The Journal of chemical physics.

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

J. Paier, J. Sauer, T. Kropp, 2013, Faraday discussions.

Oligomeric Vanadium Oxide Species Supported on the CeO2(111) Surface: Structure and Reactivity Studied by Density Functional Theory

J. Paier, J. Sauer, Christopher Penschke, 2013 .

Stability of Hydride Anions in Reduced Ceria Studied by Density Functional Theory

J. Paier, J. Sauer, Xiaoke Li, 2019, 1904.13200.

Mixed Germania‐Silica Films on Ru(0001): A combined experimental and theoretical study

J. Paier, H. Freund, G. Pacchioni, 2023, Israel Journal of Chemistry.

Quantitative Structure-Activity Relationships for the Enantioselectivity of Oxirane Ring-Opening Catalyzed by Epoxide Hydrolases

Takahiro Suzuki, Walter M. F. Fabian, Simona Funar-Timofei, 2003, J. Chem. Inf. Comput. Sci..

Oxygen Storage Chemistry of Nanoceria

J. Paier, D. Dou, 2019 .

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

J. Paier, H. Freund, J. Sauer, 2017 .

The AM05 density functional applied to solids.

J. Paier, G. Kresse, R. Armiento, 2008, The Journal of chemical physics.

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

Benjamin G. Janesko, G. Scuseria, J. Paier, 2010, The Journal of chemical physics.

Enantioselectivity of epoxide hydrolase catalysed oxirane ring opening: a 3D QSAR Study

Walter M. F. Fabian, Thomas Stockner, Joachim A. Paier, 2003, J. Comput. Aided Mol. Des..

Second-order Møller-Plesset perturbation theory applied to extended systems. I. Within the projector-augmented-wave formalism using a plane wave basis set.

J. Paier, G. Kresse, M. Marsman, 2009, The Journal of chemical physics.

Toward an Understanding of Selective Alkyne Hydrogenation on Ceria: On the Impact of O Vacancies on H2 Interaction with CeO2(111).

J. Paier, H. Freund, J. Sauer, 2017, Journal of the American Chemical Society.

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

J. Paier, J. Sauer, Christopher Penschke, 2013 .