Publications by group members
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2022
- X. Li, J. Paier
Formation of carbonate and oxalate species on a Cobaldt-modified Fe3O4(111) surface: Comparison of DFT+U, hybrid functionals, and the random phase approximation
Surf. Sci. 721 (2022) 122068 - F. Schwarz, S. Pomp, P. Seidel, X. Li, J. Paier, M. Sterrer
Hydrogen-bond stabilized high density catechol monolayer on magnetite Fe3O4(111)
Surf. Sci. 719 (2022) 122027 - L. Gura, Z. Yang, J. Paier, F. Kalaß, M. Brinker, H. Junkes, M. Heyde, H.-J. Freund
Resolving atomic diffusion in RU(0001)-O(2x2) with spiral high-speed scanning tunneling microscopy
Phys. Rev. B 105 (2022) 035411
2021
- J. Paier. P. Broqvist, X. Lin
Editorial: Interfacial Structures and Their Properties
Front. Chem.9 (2021) 807066 - J. Paier, C. J. Nelin, P.S. Bagus, A. Plucienik, H. Kuhlenbeck, H.-J. Freund
Electronic Structure of Reduced CeO2(111) surfaces interacting with Hydrogen as Revealed through Electron Energy Loss Spectroscopy in Comparison with Theoretical Investigations
J. Electron Spectrosc. Relat. Phenom. in press (2021) 147088
2020
- X. Li, W. Paier, J. Paier
Machine Learning in Computational Surface Science and Catalysis: Case Studies on Water and Metal Oxide Interfaces
Front. Chem. 8 (2020) 1107 - I. C.-Y. Hou, F. Berger, A. Narita, K. Müllen, S. Hecht
Proton-Gated Ring-Closure of a Negative Photochromic Azulene-Based Diarylethene
Angew. Chem. Int. Ed. 59 (2020) 18532 - K. Klaue, W. Han, P. Liesfeld, F. Berger, Y. Garmshausen, S. Hecht
Donor–Acceptor Dihydropyrenes Switchable with Near-Infrared Light
J. Am. Chem. Soc. 142 (2020) 11857
2019
- K. Broi, A. Fuhrmann, A. Dallmann, F. Berger, S. Hecht
Stereoinformation Relay: Coupling Diastereoselectivity of a Thermal Diels-Alder Reaction with the Photochemical Ring-Closure of Diarylethenes
ChemPhotoChem 3 (2019) 461 - C. Jurissek, F. Berger, F. Eisenreich, M. Kathan, S. Hecht
External Reversal of Chirality Transfer in Photoswitches
Angew. Chem. Int. Ed. 58 (2019) 1945 - X. Li, J. Paier
Partial Oxidation of Methanol on the Fe3O4(111) Surface Studied by Density Functional TheoryJ. Phys. Chem. C123 (2019) 8429; Hans-Joachim Freund and Joachim Sauer Festschrift 2019 - X. Li, J. Paier
Vibrational properties of CO2 adsorbed on the Fe3O4(111) surface: Insights gained from DFTJ Chem. Phys.152 (2019) 104702
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2017
- Y. Dedkov, E. Voloshina
Comment on "Spin-Orbit Coupling Induced Gap in Graphene on Pt(111) with Intercalated Pb MonolayerACS Nano 11 (2017) 10627-10629 - Y. Dedkov, E. Voloshina
Spectroscopic and DFT studies of graphene intercalation systems on metalsJ. Electron. Spectrosc. Relat. Phenom. 219 (2017) 77--85 - J. Tesch, E. Voloshina, M. Fonin, Y. Dedkov
Growth and electronic structure of graphene on smiconductiong Ge(110)Carbon 122 (2017) 428-433 - Y. Dedkov, W. Klesse, A. Becker, F. Späth, C. Papp, E. Voloshina
Decoupling of graphene from Ni(111) via formation of an interfacial NiO layerCarbon 121 (2017) 10-16 - J. Tesch, E. Voloshina, M. Jubitz, Y. Dedkov, M. Fonin
Local electronic properties of the graphene-protected giant Rashba-split BiAg2 surfacePhys. Rev. B 95 (2017) 155428 - C. Penschke, J. Paier
Reduction and oxidation of Au adatoms on the CeO2(111) surface - DFT+U versus hybrid functionalsPhys. Chem. Chem. Phys. 19 (2017) 12546-12558
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2016
- R. Ovcharenko, Y. Dedkov, E. Voloshina
Adsorption of NO2 on WSe2: DFT and photoelectron spectroscopy studiesJ. Phys.: Condens. Matter 28 (2016) 364003+6 - M. Pillar de Lara-Castells, R. Fernandez-Perea, Fani Madzharova, E. Voloshina
Post-Hartree-Fock studies of the He/Mg(0001) interaction: Anti-corrugation, screening, and pairwise additivityJ. Chem. Phys. 144 (2016) 244707 - E. Voloshina
Atomic force spectroscopy and density-functional study of graphene corrugation on Ru(0001)Phys. Rev. B 93 (2016) 235418a - A. A. Tonkikh, E. N. Voloshina, P. Werner, H. Blumtritt, B. Senkovskiy, G. Güntherodt, S. S. P. Parkin, Y. Dedkov
Structural and electronic properties of epitaxial multilayer h-BN on Ni(111) for spintronics applicationsSci. Rep. 6 (2016) 23439 - J. Tesch, P. Leicht, F. Blumenschein, L. Gragnaniello, M. Fonin, L. E.Marsoner Steinkasserer, B. Paulus, E. Voloshina, Y. Dedkov
Structural and electronic properties of graphene nanoflakes on Au(111) and Ag(111)Sci. Rep. 6 (2016) 23439 - E. Voloshina, N. Berdunov, Y. Dedkov
Restoring a nearly free-standing character of graphene on Ru(0001) by oxygen intercalationSci. Rep. 6 (2016) 20285 - J. Borycz, J. Paier, P. Verma, L.E. Darago, D.J. Xiao, D.G. Truhlar, J.R. Long, L. Gagliardi
Structural and Electronic Effects on the Properties of Fe2(dobdc) upon Oxidation with N2OInorg. Chem. 55 (2016) 4924-4934 - J. Paier
Hybrid Density Functionals Applied to Complex Solid Catalysts: Successes, Limitations, and ProspectsCatal. Lett. 146 (2016) 861-885 - X.Li, J. Paier
Adsorption of Water on the Fe3O4(111) Surface: Structures, Stabilities, and Vibrational Properties Studied by Density Functional TheoryJ. Phys. Chem. C 120 (2016) 1056-1065
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2015
- Y. Dedkov, E. Voloshina
Graphene growth and properties on metal substratesJ. Phys.: Condens. Matter 27 (2015) 303002+28 - Y. S. Dedkov, E.N. Voloshina, M. Fonin
Scanning probe microscopy and spectroscopy of graphene on metals
Phys. Status Solidi B 252 (2015) 451 - D. Mollenhauer, C. Brieger, E. Voloshina, B. Paulus
Performance of dispersion-corrected DFT for the weak interaction between aromatic molecules and extended carbon-based systemsJ. Phys. Chem. C 119 (2015) 1898-1904 - T. Kropp, J. Paier
Activity versus Selectivity of the Methanol Oxidation at Ceria Surfaces: A Comparative First-Principles StudyJ. Phys. Chem. C 119 (2015) 23021-23031 - H. Zhao, S. T. Oyama, H.-J. Freund, R. Włodarczyk, M. Sierka
Nature of active sites in Ni2P hydrotreating catalysts as probed by iron substitutionAppl. Catal. B: Env.164 (2015) 204-216
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2014
- M. P. de Lara-Castells, H. Stoll, B. Civalleri, M. Causà , E. Voloshina, A. O. Mitrushchenkov, M. Pi
A combined periodic density functional and incremental wave-function-based approach for the dispersion-accounting time-resolved dynamics of 4He nanodroplets on surfaces: 4He/grapheneJ. Chem. Phys.141 (2014) 151102 - E. N. Voloshina, Y. S. Dedkov
General approach to understanding the electronic structure of graphene on metalsMater. Res. Express 1 (2014) 035603 - H. Vita, S. Boettcher, K. Horn, E. Voloshina, R. Ovcharenko, Th. Kampen, A. Thissen, Y. S. Dedkov
Understanding the origin of band gap formation in graphene on metals: graphene on Cu/Ir(111)Nature Sci. Rep. 4 (2014) 57042 - E. N. Voloshina, Y. S. Dedkov
Electronic and Magnetic Properties of the Graphene/Eu/Ni(111) Hybrid SystemZ. Naturforsch. 69a (2014) 297 – 302 - S.Torabi, L. Hammerschmidt, E. Voloshina, B. Paulus
Ab initio investigation of ground-state properties of group-12 fluoridesInt. J. Quantum Chem. 114 (2014) 943–951 - P. Leicht, L. Zielke, S. Bouvron, R. Moroni, E. Voloshina, L. Hammerschmidt, Yu. S. Dedkov, M. Fonin
In Situ Fabrication Of Quasi-Free-Standing Epitaxial Graphene Nanoflakes On GoldACS Nano 8 (2014) 3735–3742 - E. Voloshina, B. Paulus
First multireference correlation treatment of bulk metalsJ. Chem. Theory Comput. 10 (2014) 1698–1706 - L. E. M. Steinkasserer, B. Paulus, E. Voloshina
Impact of the metal substrate on the electronic structure of armchair graphene nanoribbonsChem. Phys. Lett. 597 (2014) 148–152 - L. Bignardi, T. Haarlammert, C. Winter, M. Montagnese, P. H. M. v. Loosdrecht, E. Voloshina, P. Rudolf, H. Zacharias
Dual character of excited charge carriers in graphene on Ni(111)Phys. Rev. B 89 (2014) 075405 - Y. S. Dedkov, E. N. Voloshina
Multichannel scanning probe microscopy and spectroscopy of graphene moiré structuresPhys. Chem. Chem. Phys. 16 (2014) 3894-3908 - E. Fertitta, E. Voloshina, B. Paulus
Adsorption of multivalent alkylthiols on Au(111) surface: Insights from DFTJ. Comput. Chem. 35 (2014) 204–213 - F. A. Bischoff
Regularizing the molecular potential in electronic structure calculations. II. Many-body methodsJ. Chem. Phys. 141 (2014) 184106 - F. A. Bischoff
Regularizing the molecular potential in electronic structure calculations. I. SCF methodsJ. Chem. Phys. 141 (2014) 184105 - T. Kropp, J. Paier
Reactions of Methanol with Pristine and Defective Ceria (111) Surfaces: A Comparison of Density FunctionalsJ. Phys. Chem. C 118 (2014) 23690–23700
2013
- A. D. Boese
Assessment of Coupled Cluster Theory and more Approximate Methods for Hydrogen Bonded SystemsJ. Chem. Theory Comput 9 (2013) 4403-4413Addendum - E.Voloshina, R. Ovcharenko, A. Shulakov, Y. Dedkov
Theoretical description of X-ray absorption spectroscopy of the graphene-metal interfacesJ. Chem. Phys 138 (2013) 154706 - G. Piccini, R. W. A. Havenith, R. Broer, M. Stener
Gold Nanowires: A Time-Dependent Density Functional Assessment of Plasmonic BehaviorJ. Phys. Chem. C 117 (2013) 17196–17204 - F. A. Bischoff, E. F. Valeev
Computing molecular correlation energies with guaranteed precisionJ. Chem. Phys. 139 (2013) 114106 - A. D. Boese, M. Kirchner, G. A. Echeverria, R. Boese
Ethyl Acetate: X-ray, Solvent and Computed StructuresChemPhysChem 14 (2013) 799-804
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2012
- A. D. Boese, E. Codorniu-Hernández
Cross-talk between amino acid residues and flavonoid derivatives: insights into their chemical recognitionPhys. Chem. Chem. Phys. 14 (2012) 15682-15692 - F. A. Bischoff, R. J. Harrison, E. F. Valeev
Computing many-body wave functions with guaranteed precision: The first-order Moller-Plesset wave function for the ground state of helium atomJ. Chem. Phys. 137 (2012) 104103 - B. Helmich, M.Sierka
Similarity Recognition of Molecular Structures by Optimal Atomic Matching and Rotational SuperpositionJ. Comput. Chem. 33 (2012) 134–140 - S. T. Oyama, H. Zhao, H.-J. Freund, K. Asakura, R. Włodarczyk, M. Sierka
Unprecedented selectivity to the direct desulfurization (DDS) pathway in a highly active FeNi bimetallic phosphide catalystJ. Catal. 285 (2012) 1–5
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2011
- G. Valdrè, S. Tosoni, D. Moro
Zeolitic-type Brønsted-Lowry sites distribution imaged on clinochlore
Am. Mineral. 96 (2011) 1461–1466 - A. M. Burow, M. Sierka
Linear Scaling Hierarchical Integration Scheme for the Exchange-Correlation Term in Molecular and Periodic SystemsJ. Chem. Theory Comput.7 (2011) 3097–3104 - S. Welsch, C. Gröger, M. Sierka, M. Scheer
An Organometallic Nanosized Capsule Consisting of cyclo-P5 Units and Copper(I) IonsAngew. Chem. Int. Ed 50 (2011) 1435-1438 - G. Mazur, M. Makowski, R.Włodarczyk, Y. Aoiki
Dressed TDDFT Study of Low-Lying Electronic Excited States in Selected Linear Polyenes and DiphenylopolyenesInt. J. Quantum Chem. 111 (2011) 819–825
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2010
- M. Sierka
Synergy between theory and experiment in structure resolution of low-dimensional oxidesProg. Surf. Sci 85 (2010) 398-434 - F. Dielmann, M. Sierka, A. V. Virovets, M. Scheer
Access to Extended Polyphosphorus FrameworksAngew. Chem. Int. Ed. 49 (2010) 6860-6864 - M. Scheer, A. Schindler, J. Bai, B. P. Johnson, R. Merkle, R.Winter, A. V. Virovets, E. V. Peresypkina, V. A. Blatov, M. Sierka, H. Eckert
Structures and Properties of Spherical 90-Vertex Fullerene-Like NanoballsChem. Eur. J. 16 (2010) 2092-2107 - M. Stubenhofer, C. Kuntz, M. Bodensteiner, U. Zenneck, M. Sierka, M. Scheer
The Complexed 1,3-Diphospha-2-Arsaallyl Radical and Its Cationic and Anionic DerivativesChem. Eur. J. 16 (2010) 7488–7495 - S. Welsch, M. Bodensteiner, M. Dušek, M. Sierka, M. Scheer
A Novel Soluble InI Precursor for Pn Ligand Coordination ChemistryChem. Eur. J. 16 (2010) 13041-13045
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2009
- A. M. Burow, M. Sierka, F. Mohamed
Resolution of identity approximation for the Coulomb term in molecular and periodic systemsJ. Chem. Phys. 131 (2009) 214101 - L. J. Gregoriades, B. K. Wegley, M. Sierka, E. Brunner, C. Gröger, E. V. Peresypkina, A. V. Virovets, M. Zabel, M. Scheer
One-Dimensional Polymers Based on Silver(I) Cations and Organometallic cyclo-P3 Ligand ComplexesChem. Asian J. 4 (2009) 1578–1587 - M. Scheer, C. Kuntz, M. Stubenhofer, M. Linseis, R. F. Winter, M. Sierka
The Complexed Triphosphaallyl Radical, Cation, and Anion FamilyAngew. Chem. Int. Ed. 48 (2009) 2600-2604 - M. Cavalleri, K. Hermann, A. Knop-Gericke, M. Hävecker, R. Herbert, C. Hess, A. Oestereich, J. Döbler, R. Schlögl
Analysis of Silica-Supported Vanadia by X-ray Absorption Spectroscopy: Combined Theoretical and Experimental StudiesJ. Catal. 262 (2009) 215–223 - B. Frank, R. Fortrie, C. Hess, R. Schlögl, R. Schomäcker
Reoxidation dynamics of highly dispersed VOx species supported on gamma-aluminaAppl. Catal. A-Gen. 353 (2009) 288-295
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2008
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2007
- J. L. F. Da Silva
Stability of the Ce2O3 phases: A DFT+U investigationPhys. Rev. B 76 (2007) 193108 - J. L. F. Da Silva, C. Stampfl
Nature of Xenon Adsorption on Graphite: On-top versus Hollow Site PreferencePhys. Rev. B 76 (2007) 085301 - M. Scheer, L. J. Gregoriades, M. Zabel, M. Sierka, L. Zhang, H. Eckert
Conformational Analysis of One-Dimensional Coordination Polymers Based on [Cp2Cr2(CO)4(μ,η2-P2)] by Solid-State Multinuclear NMR Spectroscopy and Density Functional CalculationEur. J. Inorg. Chem. (2007) 2775-2782 - S. Welsch, L. J. Gregoriades, M. Sierka, M. Zabel, A. V. Virovets, M. Scheer
Unusual Coordination Behavior of Pn-Ligand Complexes with Tl+ *Angew. Chem. Int. Ed. 46 (2007) 9323–9326
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2006
- B. P. Johnson, F. Dielmann, G. Balzs, M. Sierka, M. Scheer
Spherical Cluster Comprising a Four- and Six-Membered-Ring MotifAngew. Chem. Int. Ed. 45 (2006) 2473–2475 - L. J. Gregoriades, H. Krauss, J. Wachter, A. V. Virovets, M. Sierka, M. Scheer
The Potential of a cyclo-As3-Ligand Complex in Supramolecular ChemistryAngew. Chem. Int. Ed. 45 (2006) 4189–4192
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2005
- M. Scheer, L. Gregoriades, J. Bai, M. Sierka, G. Brunklaus, H. Eckert
One-Dimensional Polymers Based on [{CpMo(CO)2}2(μ,η2-P2)]: Solid-State Conformation Analysis by NMR Spectroscopy and DFT CalculationsChem. Eur. J. 11 (2005) 2163–2169 - M. Scheer, S. Deng, O. J. Scherer, M. Sierka
Tetraphosphacyclopentadienyl and Triphosphaallyl Ligands in Iron ComplexesAngew. Chem. Int. Ed. 44 (2005) 3755–3758 - G. Balázs, M. Sierka, M. Scheer
Antimony–Tungsten Triple Bond: A Stable Complex with a Terminal Antimony LigandAngew. Chem. Int. Ed. 44 (2005) 4920–4924
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2004
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2003
- D. Dominguez-Ariza, C. Sousa, N. M. Harrison, M. V Ganduglia-Pirovano, F. Illas
Effect of the surface model on the theoretical description of the chemisorption of atomic hydrogen on Cu(001)Surf. Sci. 522 (2003) 185-197
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