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Fakultät für Chemie
Raum
S05 V06 E15

Funktionen

  • Universitätsprofessor/in, Theoretische Chemie

Die folgenden Publikationen sind in der Online-Universitätsbibliographie der Universität Duisburg-Essen verzeichnet. Weitere Informationen finden Sie gegebenenfalls auch auf den persönlichen Webseiten der Person.

    Artikel in Zeitschriften

  • Kenmoe, Stephane; Spohr, Eckhard
    Computer modeling of semiconductor nanotubes for water splitting
    In: Current Opinion in Electrochemistry Jg. 19 (2020) S. 88 - 95
    ISSN: 2451-9111; 2451-9103
  • Bagger, Alexander; Arnarson, Logi; Hansen, Martin H.; Spohr, Eckhard; Rossmeisl, Jan
    Electrochemical CO Reduction : A Property of the Electrochemical Interface
    In: Journal of the American Chemical Society Jg. 141 (2019) Nr. 4, S. 1506 - 1514
    ISSN: 0002-7863; 1520-5126
  • Kenmoe, Stephane; Lisovski, Oleg; Piskunov, Sergei; Zhukovskii, Yu F.; Spohr, Eckhard
    Electronic and optical properties of pristine, N- and S-doped water-covered TiO₂ nanotube surfaces
    In: The Journal of Chemical Physics Jg. 150 (2019) Nr. 4, S. 041714
    ISSN: 1089-7690; 0021-9606
  • Piskunov, Sergei; Lisovski, Oleg; Zhukovskii, Yuri F.; D'Yachkov, Pavel N.; Evarestov, Robert A.; Kenmoe, Stephane; Spohr, Eckhard
    First-Principles Evaluation of the Morphology of WS₂ Nanotubes for Application as Visible-Light-Driven Water-Splitting Photocatalysts
    In: ACS Omega Jg. 4 (2019) Nr. 1, S. 1434 - 1442
    ISSN: 2470-1343
  • Kenmoe, Stephane; Spohr, Eckhard
    Photooxidation of Water on Pristine, S- And N-Doped TiO₂(001) Nanotube Surfaces : A DFT + U Study
    In: The Journal of Physical Chemistry C: Nanomaterials and Interfaces Jg. 123 (2019) Nr. 37, S. 22691 - 22698
    ISSN: 1932-7447; 1932-7455
  • Kanta Giri, Amal; Spohr, Eckhard
    Influence of Chain Length and Branching on the Structure of Functionalized Gold Nanoparticles
    In: The Journal of Physical Chemistry C: Nanomaterials and Interfaces Jg. 122 (2018) Nr. 46, S. 26739 - 26747
    ISSN: 1932-7447; 1932-7455
  • Lisovski, Oleg; Kenmoe, Stephane; Piskunov, Sergei; Bocharov, Dmitry; Zhukovskii, Yuri F.; Spohr, Eckhard
    Validation of a constrained 2D slab model for water adsorption simulation on 1D periodic TiO
    In: Computational Condensed Matter Jg. 15 (2018) S. 69 - 78
    ISSN: 2352-2143
  • Hasselbrink, Eckart; Spohr, Eckhard
    Warum ist Wasser ein ganz besonders edler Tropfen? : Erklärungen rund ums H2O
    In: Unikate / Universität Duisburg-Essen: Berichte aus Forschung und Lehre (2018) Nr. 51: Herausforderung Wasserforschung - lokal, regional, global, S. 18 - 23
    ISSN: 0944-6060; 1869-3881
  • Kenmoe, Stephane; Lisovski, Oleg; Piskunov, Sergei; Bocharov, Dmitry; Zhukovskii, Yuri F.; Spohr, Eckhard
    Water Adsorption on Clean and Defective Anatase TiO₂ (001) Nanotube Surfaces : A Surface Science Approach
    In: The Journal of Physical Chemistry B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical Chemistry Jg. 122 (2018) Nr. 21, S. 5432 - 5440
    ISSN: 1520-6106; 1089-5647
  • Kanta Giri, Amal; Spohr, Eckhard
    Cluster formation of NaCl in bulk solutions : arithmetic vs. geometric combination rules
    In: Journal of Molecular Liquids Jg. 228 (2017) S. 63 - 70
    ISSN: 0167-7322; 1873-3166
  • Dohm, Sebastian; Spohr, Eckhard; Korth, Martin
    Developing adaptive QM/MM computer simulations for electrochemistry
    In: Journal of Computational Chemistry Jg. 38 (2017) Nr. 1, S. 51 - 58
    ISSN: 1096-987X; 0192-8651
  • Bocharov, Dmitry; Piskunov, Sergei; Zhukovskii, Yuri F.; Spohr, Eckhard; D'yachkov, Pavel N.;
    First principles modeling of 3d-metal doped three-layer fluorite-structured TiO
    European Materials Research Society Fall Meeting 2016 ; EMRS_Fall2016_D ; September 19 to 22, 2016, Warsaw,
    In: Vacuum Jg. 146 (2017) S. 562 - 569
    ISSN: 0042-207X; 1879-2715
  • Dohm, Sebastian; Spohr, Eckhard; Korth, Martin
    Merging empirical valence bond theory with quantum chemistry to model proton transfer processes in water
    In: Electrocatalysis Jg. 8 (2017) Nr. 6, S. 630 - 636
    ISSN: 1868-5994; 1868-2529
  • Gujt, Jure; Bešter-Rogač, Marija; Spohr, Eckhard
    Molecular dynamics study of stability and disintegration of long rod-like micelles : Dodecyltrimethylammonium chloride in solutions of hydroxybenzoates
    In: Journal of Molecular Liquids Jg. 228 (2017) S. 150 - 159
    ISSN: 0167-7322; 1873-3166
  • Gujt, Jure; Spohr, Eckhard
    Molekulardynamik auf Hochleistungsrechnern : Selbstorganisation und dynamische Strukturen in Flüssigkeiten
    In: Unikate / Universität Duisburg-Essen: Berichte aus Forschung und Lehre (2017) Nr. 50: Natur-, Ingenieur- und Wirtschaftswissenschaften - High-Performance und Cloud Computing, S. 28 - 37
    ISSN: 0944-6060; 1869-3881
  • Wiebe, Johannes; Spohr, Eckhard
    Water Structure and Mechanisms of Proton Discharge on Platinum Electrodes : Empirical Valence Bond Molecular Dynamics Trajectory Studies
    In: Electrocatalysis Jg. 8 (2017) Nr. 6, S. 637 - 646
    ISSN: 1868-5994; 1868-2529
  • Lisovski, Oleg; Chesnokov, Andrei; Piskunov, Sergei; Bocharov, Dmitry; Zhukovskii, Yuri F.; Wessel, Michael; Spohr, Eckhard
    Ab initio calculations of doped TiO2 anatase (101) nanotubes for photocatalytical water splitting applications
    In: Materials Science in Semiconductor Processing Jg. 42 (2016) S. 138 - 141
    ISSN: 1369-8001
  • Zhukovskii, Yuri F.; Piskunov, Sergei; Lisovski, Oleg; Spohr, Eckhard; Evarestov, Robert A.
    Quantum chemical simulations of doped ZnO nanowires for photocatalytic hydrogen generation
    In: Physica Status Solidi (B) Jg. 253 (2016) Nr. 11, S. 2120 - 2128
    ISSN: 1521-3951; 0370-1972
  • Gujt, Jure; Bešter-Rogač, Marija; Spohr, Eckhard
    Structure and Stability of Long Rod-like Dodecyltrimethylammonium Chloride Micelles in Solutions of Hydroxybenzoates : A Molecular Dynamics Simulation Study
    In: Langmuir Jg. 32 (2016) Nr. 32, S. 8275 - 8286
    ISSN: 0743-7463; 1520-5827
  • Chesnokov, Andrei; Lisovski, Oleg; Bocharov, Dimitry; Piskunov, Sergei; Zhukovskii, Yuri F.; Wessel, Michael; Spohr, Eckhard
    Ab initio simulations on N and S co-doped titania nanotubes for photocatalytic applications
    In: Physica scripta : an international journal for experimental and theoretical physics Jg. 90 (2015) Nr. 9,
    ISSN: 1402-4896; 0031-8949
  • Piskunov, Sergei; Lisovski, Oleg; Begens, Jevgenijs; Bocharov, Dmitry; Zhukovskii, Yuri F.; Wessel, Michael; Spohr, Eckhard
    C-, N-, S-, and Fe-Doped TiO2 and SrTiO3 nanotubes for visible-light-driven photocatalytic water splitting : prediction from first principles
    In: The Journal of Physical Chemistry C: Nanomaterials and Interfaces Jg. 119 (2015) Nr. 32, S. 18686 - 18696
    ISSN: 1932-7447; 1932-7455
  • Kanta Giri, Amal; Spohr, Eckhard
    Conformational Equilibria of Organic Adsorbates on Nanostructures in Aqueous Solution : MD Simulations
    In: The Journal of Physical Chemistry C: Nanomaterials and Interfaces Jg. 119 (2015) Nr. 45, S. 25566 - 25575
    ISSN: 1932-7447; 1932-7455
  • Wiebe, Johannes; Kravchenko, Kateryna; Spohr, Eckhard
    Electrolyte effects in a model of proton discharge on charged electrodes
    In: Surface science Jg. 631 (2015) Nr. January, S. 35 - 41
    ISSN: 0039-6028
  • Wiebe, Johannes; Spohr, Eckhard
    Double layer effects in a model of proton discharge on charged electrodes
    In: Beilstein Journal of Nanotechnology Jg. 5 (2014) Nr. 1, S. 973 - 982
    ISSN: 2190-4286
  • Gujt, Jure; Podlipnik, Crtomir; Bester-Rogac, Marija; Spohr, Eckhard
    Ion mobility and clustering of sodium hydroxybenzoates in aqueous solutions: A molecular dynamics simulation study
    In: Physical Chemistry, Chemical Physics Jg. 16 (2014) Nr. 36, S. 19314 - 19326
    ISSN: 1463-9076; 1463-9084
  • Lorbeer, Liane; Alaghemandi, Mohammad; Spohr, Eckhard
    Molecular dynamics studies of poly(N-isopropylacrylamide) endgrafted on the surfaces of model slab pores
    In: Journal of Molecular Liquids Jg. 189 (2014) S. 57 - 62
    ISSN: 0167-7322; 1873-3166
  • Alaghemandi, Mohammad; Spohr, Eckhard
    A molecular dynamics study of poly(N-isopropylacrylamide) endgrafted on a model cylindrical pore surface
    In: RSC Advances Jg. 3 (2013) Nr. 11, S. 3638 - 3647
    ISSN: 2046-2069
  • Alaghemandi, Mohammad; Spohr, Eckhard
    A new class of nanoengines based on thermoresponsive polymers : Conceptual design and behavior study
    In: Chemical Physics Letters Jg. 581 (2013) S. 80 - 84
    ISSN: 0009-2614; 1873-4448
  • Marchand, Gabriel; Bopp, Philippe A.; Spohr, Eckhard
    Molecular simulations of hydrated proton exchange membranes: the structure
    In: Zeitschrift für Naturforschung A: Journal of Physical Sciences Jg. 68 (2013) Nr. 1-2, S. 101 - 111
    ISSN: 0044-3166; 0340-4811; 0932-0784; 1865-7109
  • Lucid, Jeremy; Meloni, Simone; MacKernan, Donal; Spohr, Eckhard; Ciccotti, Giovanni
    Probing the structures of hydrated nafion in different morphologies using temperature-accelerated molecular dynamics simulations
    In: The Journal of Physical Chemistry C: Nanomaterials and Interfaces Jg. 117 (2013) Nr. 2, S. 774 - 782
    ISSN: 1932-7447; 1932-7455
  • Schmickler, Wolfgang; Wilhelm, Florian; Spohr, Eckhard
    Probing the temperature dependence of proton transfer to charged platinum electrodes by reactive molecular dynamics trajectory studies
    In: Electrochimica Acta Jg. 101 (2013) S. 341 - 346
    ISSN: 0013-4686; 1873-3859
  • Pinto, Leandro M. C.; Spohr, Eckhard; Quaino, Paola; Santos, Elizabeth; Schmickler, Wolfgang
    Why silver deposition is so fast : Solving the enigma of metal deposition
    In: Angewandte Chemie - International Edition Jg. 52 (2013) Nr. 30, S. 7883 - 7885
    ISSN: 1521-3773; 1521-3773
  • Alaghemandi, Mohammad; Spohr, Eckhard
    Molecular Dynamics Investigation of the Thermo-Responsive Polymer Poly (N-isopropylacrylamide) (PNIPAAM)
    In: Macromolecular theory and simulations Jg. 21 (2012) Nr. 2, S. 106 - 112
    ISSN: 1521-3919
  • Klaffki, Nicole; Weingart, Oliver; Garavelli, Marco; Spohr, Eckhard
    Sampling excited state dynamics : influence of HOOP mode excitations in a retinal model
    In: Physical Chemistry, Chemical Physics Jg. 14 (2012) Nr. 41, S. 14299 - 14305
    ISSN: 1463-9076; 1463-9084
  • Alaghemandi, Mohammad; Gharib-Zahedi, Mohammad Reza; Spohr, Eckhard; Böhm, Michael C.
    Thermal Conductivity of Polyamide-6,6 in the Vicinity of Charged and Uncharged Graphene Layers : A Molecular Dynamics Analysis
    In: The Journal of Physical Chemistry C: Nanomaterials and Interfaces Jg. 116 (2012) Nr. 26, S. 14115 - 14122
    ISSN: 1932-7447; 1932-7455
  • Ilhan, Mehmet A; Spohr, Eckhard
    Ab initio molecular dynamics of proton networks in narrow polymer electrolyte pores
    In: Journal of Physics: Condensed Matter Jg. 23 (2011) Nr. 23, S. 234104
    ISSN: 1361-648X; 0953-8984
  • Ilhan, Mehmet-Ali; Spohr, Eckhard
    Hydrogen bonding in narrow protonated polymer electrolyte pores
    In: Journal of Electroanalytical Chemistry Jg. 660 (2011) Nr. 2, S. 347 - 351
    ISSN: 1873-2569; 1572-6657
  • Wilhelm, Florian; Schmickler, Wolfgang; Nazmutdinov, Renat R.; Spohr, Eckhard;
    Modeling proton transfer to charged silver electrodes
    61st ISE Meeting, 2010, Nice, France,
    In: Electrochimica Acta Jg. 56 (2011) Nr. 28, S. 10632 - 10644
    ISSN: 0013-4686; 1873-3859
  • Piskunov, Sergei; Jacob, Timo; Spohr, Eckhard
    Oxygen adsorption at La1−xSrxMnO3(001) surfaces : predictions from first prin- ciples
    In: Physical Review B: Condensed Matter and Materials Physics Jg. 83 (2011) Nr. 7, S. 073402
    ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950
  • Piskunov, Sergei; Spohr, Eckhard
    SrTiO₃ nanotubes with negative strain energy predicted from first principles
    In: Journal of Physical Chemistry Letters Jg. 2 (2011) Nr. 20, S. 2566 - 2570
    ISSN: 1948-7185
  • Wilhelm, Florian; Schmickler, Wolfgang; Spohr, Eckhard
    Proton transfer to charged platinum electrodes. A molecular dynamics trajectory study
    In: Journal of Physics: Condensed Matter Jg. 22 (2010) Nr. 17, S. 175001
    ISSN: 1361-648X; 0953-8984
  • Spohr, Eckhard; Sovyak, E.; Trokhymchuk, Andrij D.; Busath, David Don
    Electrostatic control of occupancy and valence selectivity in a charged nanometersized cylindrical pore
    In: Materials Science and Engineering Technology Jg. 40 (2009) Nr. 4, S. 247 - 254
    ISSN: 1521-4052; 0049-8688; 0933-5137
  • Karbovnyk, Ivan; Piskunov, Sergej; Bolesta, I.; Bellucci, S.; Cestelli Guidi, M.; Piccinini, M.; Spohr, Eckhard; Popov, A.I.
    Far IR spectra of Ag2CdI4 at temperature range 10–420 K: complementary experimental and first-principle theoretical study
    In: The European physical journal, : B, Condensed matter and complex systems Jg. 70 (2009) Nr. 4, S. 443 - 447
  • Kornyshev, Alexei A.; Spohr, Eckhard
    Proton Transport in Polymer Electrolyte Membranes Using Theory and Classical Molecular Dynamics
    In: Topics in applied physics : TAP Jg. 113 (2009) S. 349 - 363
    ISSN: 0303-4216
  • Wilhelm, Florian; Schmickler, Wolfgang; Nazmutdinov, Renat R.; Spohr, Eckhard
    A Model for Proton Transfer to Metal Electrodes
    In: The Journal of Physical Chemistry C: Nanomaterials and Interfaces Jg. 112 (2008) Nr. 29, S. 10814 - 10826
    ISSN: 1932-7447; 1932-7455
  • Piskunov, Sergej; Heifets, Eugene; Jacob, Timo; Kotomin, Eugene A.; Ellis, Donald E.; Spohr, Eckhard
    Electronic structure and thermodynamic stability of LaMnO3 and La1-xSrxMnO3 (001) surfaces: Ab initio calculations.
    In: Physical Review B: Condensed Matter and Materials Physics Jg. 78 (2008) Nr. 12,
    ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950
  • Hartnig, Christoph; Grimminger, J.; Spohr, Eckhard
    Adsorption of formic acid on Pt(111) in the presence of water
    In: Journal of Electroanalytical Chemistry Jg. 607 (2007) Nr. 1/2, S. 133 - 139
    ISSN: 1873-2569; 1572-6657
  • Piskunov, Sergei; Spohr, Eckhard; Jacob, Timo; Kotomin, Eugene A.; Ellis, Donald E.
    Electronic and magnetic structure of La0.875Sr0.125MnO3 calculated by means of hybrid density-functional theory
    In: Physical Review B: Condensed Matter and Materials Physics Jg. 76 (2007) Nr. 1,
    ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950
  • Spohr, Eckhard
    Monte Carlo simulations of a simple lattice model of polymer electrolyte membranes
    In: Journal of Molecular Liquids Jg. 136 (2007) Nr. 3, S. 288 - 293
    ISSN: 0167-7322; 1873-3166
  • Spohr, Eckhard
    Proton Generation and Transport in the Fuel Cell Environment: Atomistic Computer Simulations
    In: Journal of computer-aided materials design Jg. 14 (2007) Nr. Supplement 1, S. 253 - 258
    ISSN: 0928-1045
  • Hartnig, Christoph; Grimminger, J.; Spohr, Eckhard
    The role of water in the initial steps of methanol oxidation on Pt(211)
    In: Electrochimica Acta Jg. 52 (2007) Nr. 6, S. 2236 - 2243
    ISSN: 0013-4686; 1873-3859
  • Dokmaisrijan, Supaporn; Spohr, Eckhard
    MD simulations of proton transport along a model Nafion surface decorated with sulfonate groups
    In: Journal of Molecular Liquids Jg. 129 (2006) Nr. 1/2, S. 92 - 100
    ISSN: 0167-7322; 1873-3166
  • Seeliger, D.; Hartnig, Christoph; Spohr, Eckhard
    Aqueous pore structure and proton dynamics in solvated Nafion membranes
    In: Electrochimica Acta Jg. 50 (2005) Nr. 21, S. 4234 - 4240
    ISSN: 0013-4686; 1873-3859
  • Hartnig, Christoph; Spohr, Eckhard
    The role of water in the initial steps of methanol oxidation on Pt(111)
    In: Chemical Physics Jg. 319 (2005) Nr. 1-3, S. 185 - 191
    ISSN: 0301-0104; 1873-4421
  • Commer, P.; Hartnig, Christoph; Seeliger, D.; Spohr, Eckhard
    Modeling of Proton Transfer in Polymer Electrolyte Membranes on Dierent Time and Length Scales
    In: Molecular Simulation Jg. 30 (2004) Nr. 11/12, S. 755 - 763
    ISSN: 0892-7022; 1029-0435
  • Commer, P.; Hartnig, Christoph; Seeliger, D.; Spohr, Eckhard
    Modeling of Proton Transfer in Polymer Electrolyte Membranes on Different Time and Length Scales
    In: Molecular Simulation Jg. 30 (2004) Nr. 11/12, S. 755 - 763
    ISSN: 0892-7022; 1029-0435
  • Spohr, Eckhard
    Molecular Dynamics Simulations of Proton Transfer in a Model Nafion Pore
    In: Molecular Simulation Jg. 30 (2004) Nr. 2/3, S. 107 - 115
    ISSN: 0892-7022; 1029-0435
  • Spohr, Eckhard
    Some Recent Trends in Computer Simulations of Aqueous Double Layers
    In: Electrochimica Acta Jg. 49 (2004) Nr. 1, S. 23 - 27
    ISSN: 0013-4686; 1873-3859
  • Kreuer, Klaus-Dieter; Paddison, Stephen J.; Spohr, Eckhard; Schuster, Michael
    Transport in Proton Conductors for Fuel-Cell Applications : Simulations , Elementary Reactions , and Phenomenology
    In: Chemical Reviews Jg. 104 (2004) Nr. 10, S. 4637 - 4678
    ISSN: 1520-6890; 0009-2665
  • Spohr, Eckhard; Trokhymchuk, Andrij; Sovyak, Eugen; Henderson, Douglas; Wasan, Darsh T.
    Computer Simuations of a Monolayer of Like-charged Particles Condensed on an Oppositely-charged Flat Area
    In: Molecular Simulation Jg. 29 (2003) Nr. 12, S. 755 - 760
    ISSN: 0892-7022; 1029-0435
  • Kornyshev, Alexei A.; Kuznetsov, A. M.; Spohr, Eckhard; Ulstrup, J.
    Kinetics of Proton Transport in Water
    In: The Journal of Physical Chemistry B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical Chemistry Jg. 107 (2003) Nr. 15, S. 3351 - 3366
    ISSN: 1520-6106; 1089-5647
  • Spohr, Eckhard; Commer, P.; Kornyshev, Alexei A.
    Enhancing Proton Mobility in Polymer Electrolyte Membranes: Lessons from Molecular Dynamics Simulations
    In: The Journal of Physical Chemistry B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical Chemistry Jg. 106 (2002) Nr. 41, S. 10560 - 10569
    ISSN: 1520-6106; 1089-5647
  • Spohr, Eckhard; Hribar, B.; Vlachy, V.
    Mechanism of Macroion-Macroion Clustering Induced by the Presence of Trivalent Counterions
    In: The Journal of Physical Chemistry C: Nanomaterials and Interfaces Jg. 106 (2002) Nr. 9, S. 2343 - 2348
    ISSN: 1932-7447; 1932-7455
  • Spohr, Eckhard; Henderson, D.
    Molecular Dynamics simulations of the association of nonpolar spheres in water
    In: Journal of Colloid and Interface Sciences Jg. 246 (2002) Nr. 2,
    ISSN: 0021-9797; 1095-7103
  • Spohr, Eckhard
    Molecular Dynamics simulations of water and ion dynamics in the electrochemical double layer
    In: Solid State Ionics: diffusion & reactions Jg. 150 (2002) Nr. 1/2, S. 1 - 12
    ISSN: 0167-2738
  • Mauro, Ferrario; Ciccotti, Giovanni; Spohr, Eckhard; Cartailler, Thierry; Turq, Pierre
    Solubility of KF in water by molecular dynamics using the Kirkwood integration method
    In: The Journal of Chemical Physics Jg. 117 (2002) Nr. 10, S. 4947 - 4953
    ISSN: 1089-7690; 0021-9606
  • Commer, P.; Cherstvy, A.G.; Spohr, Eckhard; Kornyshev, Alexei A.
    The effect of water content on proton transport in polymer electrolyte membranes
    In: Fuel Cells: From Fundamentals to Systems Jg. 2 (2002) Nr. 3/4, S. 127 - 136
    ISSN: 1615-6846; 1615-6854
  • Crozier, Paul S.; Rowley, Richard L.; Spohr, Eckhard; Henderson, Douglas
    Comparison of charged sheets and corrected 3D Ewald calculations of long-range forces in slab geometry electrolyte systems with solvent molecules
    In: The Journal of Chemical Physics Jg. 112 (2000) Nr. 21, S. 9253 - 9257
    ISSN: 1089-7690; 0021-9606
  • Gallo, Paola; Rovere, Mauro; Spohr, Eckhard
    Glass transition and layering effects in confined water: a computer simulation study
    In: The Journal of Chemical Physics Jg. 113 (2000) Nr. 24, S. 11324 - 11335
    ISSN: 1089-7690; 0021-9606
  • Hartnig, Christoph; Witschel, Wolfgang; Spohr, Eckhard; Gallo, Paola; Ricci, Maria Antonietta; Rovere, Mauro
    Modifications of the hydrogen bond network of liquid water in a cylindrical SiO2 pore
    In: Journal of Molecular Liquids Jg. 85 (2000) Nr. 1/2, S. 127 - 137
    ISSN: 0167-7322; 1873-3166
  • Gallo, Paola; Ricci, Maria Antonietta; Hartnig, Christoph; Spohr, Eckhard
    Non-exponential kinetic behaviour of confined water
    In: EPL (Europhysics Letters) Jg. 49 (2000) Nr. 2, S. 183
    ISSN: 1286-4854; 0295-5075
  • Gallo, Paola; Rovere, Mauro; Spohr, Eckhard
    Supercooled Confined Water and the Mode Coupling Crossover Temperature
    In: Physical Review Letters Jg. 85 (2000) Nr. 20, S. 4317 - 4320
    ISSN: 1079-7114; 0031-9007
  • Gallo, Paola; Rovere, Mauro; Ricci, Maria Antonietta; Hartnig, Christoph; Spohr, Eckhard
    Evidence of Glassy Behaviour of Water Molecules in Conned States
    In: Philosophical magazine, Part B Jg. 79 (1999) Nr. 11/12, S. 1923 - 1930
    ISSN: 1463-6417; 1364-2812
  • Spohr, Eckhard
    Molecular Simulation of the Electrochemical Double Layer
    In: Electrochimica Acta Jg. 44 (1999) Nr. 11, S. 1697 - 1705
    ISSN: 0013-4686; 1873-3859
  • Spohr, Eckhard; Hartnig, Christoph; Gallo, Paola
    Water in porous glasses. A computer simulation Study
    In: Journal of Molecular Liquids Jg. 80 (1999) Nr. 2, S. 165 - 178
    ISSN: 0167-7322; 1873-3166
  • Hartnig, Christoph; Witschel, Wolfgang; Spohr, Eckhard
    A Molecular Dynamics study of the structure and dynamics of water in cylindrical pores
    In: The Journal of Physical Chemistry B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical Chemistry Jg. 107 (1998) Nr. 7, S. 1241 - 1249
    ISSN: 1520-6106; 1089-5647
  • Spohr, Eckhard; Trokhymchuk, Andrij; Henderson, Douglas
    Adsorption of water molecules in slit pores
    In: Journal of Electroanalytical Chemistry Jg. 450 (1998) Nr. 2, S. 281 - 287
    ISSN: 1873-2569; 1572-6657
  • Bopp, Philippe A.; Kohlmeyer, Axel; Spohr, Eckhard
    Computer simulations of electrochemical systems
    In: Electrochimica Acta Jg. 43 (1998) Nr. 19/20, S. 2911 - 2918
    ISSN: 0013-4686; 1873-3859
  • Hartnig, Christoph; Witschel, Wolfgang; Spohr, Eckhard
    Molecular Dynamics Study of Electrolyte-Filled Pores
    In: Berichte der Bunsen-Gesellschaft für physikalische Chemie Jg. 102 (1998) Nr. 11, S. 1689 - 1692
    ISSN: 0005-9021
  • Kohlmeyer, Axel; Hartnig, Christoph; Spohr, Eckhard
    Orientational Correlations Near Interfaces. Computer Simulations of Water and Electrolyte Solutions in Conned Environments
    In: Journal of Molecular Liquids Jg. 78 (1998) Nr. 3, S. 233 - 253
    ISSN: 0167-7322; 1873-3166
  • Hartwigsen, C.; Witschel, Wolfgang; Spohr, Eckhard
    Ab initio study of structural properties of stage-1 alkali graphite intercalation compounds
    In: Berichte der Bunsen-Gesellschaft für physikalische Chemie Jg. 101 (1997) Nr. 5, S. 859 - 862
    ISSN: 0005-9021
  • Hartwigsen, C.; Witschel, Wolfgang; Spohr, Eckhard
    Charge density and charge transfer in stage-1 alkali-graphite intercalation compounds
    In: Physical Review B: Condensed Matter and Materials Physics Jg. 55 (1997) Nr. 8, S. 4953 - 4959
    ISSN: 1095-3795; 1550-235X; 2469-9969; 0163-1829; 0556-2805; 1098-0121; 2469-9950
  • Eck, B.; Spohr, Eckhard
    Computer simulation of hydrated ions near a mercury electrode
    In: Electrochimica Acta Jg. 42 (1997) Nr. 18, S. 2779 - 2788
    ISSN: 0013-4686; 1873-3859
  • Spohr, Eckhard
    Eect of Electrostatic Boundary Conditions and System Size on the Interfacial Properties of Water and Aqueous Solutions
    In: The Journal of Chemical Physics Jg. 107 (1997) Nr. 16, S. 6342 - 6348
    ISSN: 1089-7690; 0021-9606
  • Kohlmeyer, Axel; Witschel, Wolfgang; Spohr, Eckhard
    Long-range Structure in Bulk Water : A Molecular Dynamics Study
    In: Zeitschrift für Naturforschung A: Journal of Physical Sciences Jg. 52 (1997) Nr. 5, S. 432 - 434
    ISSN: 0044-3166; 0340-4811; 0932-0784; 1865-7109
  • Spohr, Eckhard
    Molecular Dynamics Simulation Studies of the Density Proles of CF1 Water between (9-3) Lennard-Jones Walls
    In: The Journal of Chemical Physics Jg. 106 (1997) Nr. 1, S. 388 - 391
    ISSN: 1089-7690; 0021-9606
  • Spohr, Eckhard; Tóth, Gergely; Heinzinger, Karl
    Structure and Dynamics of Water and Hydrated Ions near Platinum and Mercury Surfaces as Studied by MD Simulations
    In: Electrochimica Acta Jg. 41 (1996) Nr. 14, S. 2131 - 2144
    ISSN: 0013-4686; 1873-3859
  • Spohr, Eckhard
    Computer Modeling of Interfaces Between Aqueous and Metallic Phases
    In: Acta Chemica Scandinavica (1947 - 1999) Jg. 49 (1995) S. 189 - 202
    ISSN: 0904-213X
  • Böcker, J.; Spohr, Eckhard; Heinzinger, Karl
    Density Profiles at a Water/Liquid Mercury Interface
    In: Zeitschrift für Naturforschung A: Journal of Physical Sciences Jg. 50 (1995) Nr. 6, S. 611
    ISSN: 0044-3166; 0340-4811; 0932-0784; 1865-7109
  • Spohr, Eckhard
    Ion adsorption on metal surfaces. The role of water-metal interactions
    In: Journal of Molecular Liquids Jg. 64 (1995) Nr. 1/2, S. 91 - 100
    ISSN: 0167-7322; 1873-3166
  • Böcker, Joseph; Nazmutdinov, Renat R.; Spohr, Eckhard; Heinzinger, Karl
    Molecular dynamics simulation studies of the mercury-water interface
    In: Surface Science Jg. 335 (1995) Nr. 20. Juli, S. 372 - 377
    ISSN: 0039-6028
  • Kohlmeyer, Axel; Witschel, Wolfgang; Spohr, Eckhard
    Molecular dynamics simulations of water/metal and water/vacuum interfaces with a polarizable water model
    In: Chemical Physics Jg. 213 (1995) Nr. 1, S. 211 - 216
    ISSN: 0301-0104; 1873-4421
  • Pecina, O.; Schmickler, Wolfgang; Spohr, Eckhard
    On the mechanism of electrochemical ion transfer reactions
    In: Journal of Electroanalytical Chemistry Jg. 394 (1995) Nr. 1/2, S. 29 - 34
    ISSN: 1873-2569; 1572-6657
  • Tóth, Gergely; Spohr, Eckhard; Heinzinger, Karl
    SCF calculations of the interactions of alkali and halide ions with the mercury surface
    In: Chemical Physics Jg. 200 (1995) Nr. 3, S. 347 - 355
    ISSN: 0301-0104; 1873-4421
  • Sararik, Kritsana; Spohr, Eckhard
    Statistical mechanical simulations on properties of liquid pyridine
    In: Chemical Physics Jg. 199 (1995) Nr. 1, S. 73 - 82
    ISSN: 0301-0104; 1873-4421
  • Nazmutdinov, Renat R.; Spohr, Eckhard
    Partial charge transfer of the iodide ion near a water / metal interface
    In: The Journal of Physical Chemistry Jg. 98 (1994) Nr. 23, S. 5956 - 5961
    ISSN: 1943-3018; 0092-7325; 0022-3654
  • Spohr, Eckhard
    A computer simulation study of iodide ion solvation in the vicinity of a liquid water/metal interface
    In: Chemical Physics Letters Jg. 207 (1993) Nr. 2/3, S. 214 - 219
    ISSN: 0009-2614; 1873-4448
  • Tamura, Yosuke; Spohr, Eckhard; Heinzinger, Karl; Pálinkás, Gábor; Bakó, Imre
    A Molecular Dynamics and X-ray Diffraction Study of MgCl2 in Methanol
    In: Berichte der Bunsen-Gesellschaft für physikalische Chemie Jg. 96 (1992) Nr. 2, S. 147 - 158
    ISSN: 0005-9021
  • Trokhymchuk, Andrij D.; Holovko, Myroslav; Spohr, Eckhard; Heinzinger, Karl
    Combination of computer simulation methods and optimized cluster theory in determining equilibrium properties of electrolyte solutions : I. General expressions and application to pure water
    In: Molecular Physics (MPH) Jg. 77 (1992) Nr. 5, S. 903 - 919
    ISSN: 1362-3028; 0026-8976
  • Nagy, Gabor; Heinzinger, Karl; Spohr, Eckhard
    Modelling Water at Platinum Surfaces
    In: Faraday Discussions Jg. 94 (1992) S. 307 - 315
    ISSN: 1359-6640; 1364-5498; 0301-7249; 1359-6640; 1364-5498; 0301-7249
  • Probst, M. M.; Spohr, Eckhard; Heinzinger, Karl; Bopp, Philippe A.
    A Molecular Dynamics Simulation of an Aqueous Beryllium Chloride Solution
    In: Molecular Simulation Jg. 7 (1991) Nr. 1/2, S. 43 - 57
    ISSN: 0892-7022; 1029-0435
  • Spohr, Eckhard; Wolfsberg, Max; Bopp, Philippe A.
    Computer Simulation Studies of the Adsorption of Water on a Metal surface
    In: Zeitschrift für Naturforschung A: Journal of Physical Sciences Jg. 46 (1991) Nr. 1-2, S. 174 - 182
    ISSN: 0044-3166; 0340-4811; 0932-0784; 1865-7109
  • Spohr, Eckhard; Wolfsberg, Max
    Computer simulation studies of IR laser excitation of water on a metal surface
    In: Surface Science / Letters Jg. 253 (1991) Nr. 1-3, S. L395 - L401
    ISSN: 0167-2584
  • Spohr, Eckhard
    Computer Simulation of the Water/Platinum Interface. Dynamical Results
    In: Chemical Physics Jg. 141 (1990) Nr. 1, S. 87 - 94
    ISSN: 0301-0104; 1873-4421
  • Spohr, Eckhard; Wolfsberg, Max
    Entropy and Degenerate Rearrangements
    In: The Journal of Physical Chemistry Jg. 94 (1990) Nr. 16, S. 6511 - 6512
    ISSN: 1943-3018; 0092-7325; 0022-3654
  • Ruff, Imre; Baranyai, Andras; Spohr, Eckhard; Heinzinger, Karl
    Isothermal-isobaric molecular dynamics simulation of polymorphic phase transitions in alkali halides
    In: Journal of Non-Crystalline Solids Jg. 117 - 118 (1990) S. 597 - 600
    ISSN: 0022-3093; 1873-4812
  • Meier, W.; Bopp, Philippe A.; Probst, M. M.; Spohr, Eckhard; Lin, J.-I.
    Molecular dynamics studies of lanthanum chloride solutions
    In: The Journal of Physical Chemistry Jg. 94 (1990) Nr. 11, S. 4672 - 4682
    ISSN: 1943-3018; 0092-7325; 0022-3654
  • Spohr, Eckhard; Wolfsberg, M.
    Vibrational and Rotational Excitation in Collisions of Diatomic Molecules with Rigid Surfaces
    In: Chemical Physics Letters Jg. 165 (1990) Nr. 2/3, S. 221 - 225
    ISSN: 0009-2614; 1873-4448
  • Heinzinger, Karl; Spohr, Eckhard
    Computer Simulations of Water-Metal Interfaces
    In: Electrochimica Acta Jg. 34 (1989) Nr. 12, S. 1849 - 1856
    ISSN: 0013-4686; 1873-3859
  • Spohr, Eckhard
    Computer simulation of the water/platinum interface
    In: The Journal of Physical Chemistry Jg. 93 (1989) Nr. 16, S. 6171 - 6180
    ISSN: 1943-3018; 0092-7325; 0022-3654
  • Ruff, Imre; Baranyai, Andras; Spohr, Eckhard; Heinzinger, Karl
    Isothermal–isobaric molecular dynamics simulation of polymorphic phase transitions in alkali halides
    In: The Journal of Chemical Physics Jg. 91 (1989) Nr. 5, S. 3148 - 3150
    ISSN: 1089-7690; 0021-9606
  • Probst, M. M.; Spohr, Eckhard; Heinzinger, Karl
    On the hydration of the beryllium ion
    In: Chemical Physics Letters Jg. 161 (1989) Nr. 4/5, S. 405 - 408
    ISSN: 0009-2614; 1873-4448
  • Spohr, Eckhard; Pálinkas, Gabor; Heinzinger, Karl; Bopp, Philippe A.; Probst, M .M.
    A Molecular Dynamics Study of an Aqueous SrCl2 Solution
    In: The Journal of Physical Chemistry Jg. 92 (1988) Nr. 23, S. 6754 - 6761
    ISSN: 1943-3018; 0092-7325; 0022-3654
  • Spohr, Eckhard; Heinzinger, Karl
    A Molecular Dynamics Study on the Water / Metal Interfacial Potential
    In: Berichte der Bunsen-Gesellschaft für physikalische Chemie Jg. 92 (1988) S. 1358 - 1363
    ISSN: 0005-9021
  • Spohr, Eckhard; Heinzinger, Karl
    Computer simulations of water and aqueous electrolyte solutions at interfaces
    In: Electrochimica Acta Jg. 33 (1988) Nr. 9, S. 1211 - 1222
    ISSN: 0013-4686; 1873-3859
  • Hannongbua, Supot V.; Ishida, Takanobu; Spohr, Eckhard; Heinzinger, Karl
    Molecular Dynamics Study of a Lithium Ion in Ammonia
    In: Zeitschrift für Naturforschung A: Journal of Physical Sciences Jg. 43 (1988) Nr. 6, S. 572 - 582
    ISSN: 0044-3166; 0340-4811; 0932-0784; 1865-7109
  • Pálinkas, Gabor; Tamura, Yusuke; Spohr, Eckhard; Heinzinger, Karl
    Molecular Polarity and the Structure of Liquid Methanol
    In: Zeitschrift für Naturforschung A: Journal of Physical Sciences Jg. 43 (1988) Nr. 1, S. 43 - 46
    ISSN: 0044-3166; 0340-4811; 0932-0784; 1865-7109
  • Tamura, Yusuke; Tanaka, Kazuko; Spohr, Eckhard; Heinzinger, Karl
    Structural and Dynamical Properties of an LiCl · 3H2O Solution
    In: Zeitschrift für Naturforschung A: Journal of Physical Sciences Jg. 43 (1988) Nr. 12, S. 1103 - 1110
    ISSN: 0044-3166; 0340-4811; 0932-0784; 1865-7109
  • Tanaka, Kazuko; Ogita, Norio; Pálinkás, Gábor; Spohr, Eckhard; Heinzinger, Karl
    A Molecular Dynamics Study of the Structure of an LiCl • 3 H2O Solution
    In: Zeitschrift für Naturforschung A: Journal of Physical Sciences Jg. 42 (1987) Nr. 1, S. 29 - 34
    ISSN: 0044-3166; 0340-4811; 0932-0784; 1865-7109
  • Baumann, Wolfram; Spohr, Eckhard; Bischof, H.; Liptay, Wolfgang
    A Study on Excited States Dipole Moments of 9; 90-Bianthryl
    In: Journal of Luminescence Jg. 37 (1987) Nr. 4, S. 227 - 233
    ISSN: 0022-2313
  • Migliore, Michele; Fornili, Sandro L.; Spohr, Eckhard; Heinzinger, Karl
    Molecular Dynamics Study of a KCI Aqueous Solution : Dynamical Results
    In: Zeitschrift für Naturforschung A: Journal of Physical Sciences Jg. 42 (1987) Nr. 3, S. 227 - 230
    ISSN: 0044-3166; 0340-4811; 0932-0784; 1865-7109
  • Migliore, Marco D.; Fornili, Sandro L.; Spohr, Eckhard; Pálinkás, Gabor; Heinzinger, Karl
    A Molecular Dynamics Study of the Structure of an Aqueous KC1 Solution
    In: Zeitschrift für Naturforschung A: Journal of Physical Sciences Jg. 41 (1986) Nr. 6, S. 826 - 834
    ISSN: 0044-3166; 0340-4811; 0932-0784; 1865-7109
  • Spohr, Eckhard; Heinzinger, Karl
    A molecular dynamics study on an aqueous LiI solution between Lennard-Jones walls
    In: The Journal of Chemical Physics Jg. 84 (1986) S. 2304 - 2309
    ISSN: 1089-7690; 0021-9606
  • Yamagucchi, Toshio; Ohtaki, Hitoshi; Spohr, Eckhard; Pálinkas, Gabor; Heinzinger, Karl; Probst, Michael M.
    Molecular Dynamics and X-Ray Diraction Study of Aqueous Beryllium(II) Chloride Solutions
    In: Zeitschrift für Naturforschung A: Journal of Physical Sciences Jg. 41 (1986) Nr. 10, S. 1175 - 1185
    ISSN: 0044-3166; 0340-4811; 0932-0784; 1865-7109
  • Beiträge in Sammelwerken und Tagungsbänden

  • Eikerling, Michael; Kornyshev, Alexei A.; Spohr, Eckhard
    Proton-Conducting Polymer Electrolyte Membranes : Water and Structure in Charge
    In: Fuel Cells I / Scherer, Günther G. / 2008, S. 15 - 54
    ISBN: 978-3-540-69755-8
  • Kulikovsky, Andrei A.; Spohr, Eckhard
    Computer Simulation of Low Temperature Fuel Cells and their Components
    In: NIC Symposium 2006 : symposium, 01. - 02. March 2006, Forschungszentrum Jülich ; proceedings / Münster, Gernot; Wolf, Dietrich; Kremer, Manfred (Hrsg.), 2006, S. 269 - 277
    ISBN: 3-00-017351-X
  • Spohr, Eckhard
    Proton Transport in Polymer Electrolyte Fuel Cell Membranes
    In: Ionic Soft Matter: Modern Trends in Theory and Applications : Proceedings of the NATO Advanced Research Workshop, held in Lviv, Ukraine, April 14-17, 2004 / Henderson, Douglas; Holovko, Myroslav; Trokhymchuk, Andrij (Hrsg.), 2005, S. 361 - 379
    ISBN: 1-402-03663-9; 978-1402036637
  • Commer, P.; Hartnig, Christoph; Spohr, Eckhard
    Proton Transport in Polymer Electrolyte Membranes. Theory and MD Simulations
    In: The fuel cell world (2003) 30 June - 4 July 2003 Lucerne / Switzerland ; proceedings Proceedings of the International Conference with Exhibition The Fuel Cell World / Bossel, Ulf (Hrsg.), 2003, S. 49 - 58
    ISBN: 3-905592-12-6
  • Kornyshev, Alexei A.; Spohr, Eckhard; Vorotyntsev, Mikhail A.
    Electrochemical Interfaces: At the Border line
    In: Thermodynamics and electrified interfaces / Gileadi, Eliezer (Hrsg.), 2002, S. 33 - 132
    ISBN: 3-527-30393-6
  • Spohr, Eckhard
    Water and Aqueous Solutions at Interfaces
    In: Computational methods in surface and colloid science / Borowko, Malgorzata (Hrsg.), 2000, S. 347 - 386
  • Berkowitz, M. L.; Yeh, I. C.; Spohr, Eckhard
    Structure of Water at the Water/Metal Interface. Molecular Dynamics Computer Simulations
    In: Interfacial electrochemistry : theory, experiment, and applications / Wie̜ckowski, Andrzej (Hrsg.), 1999, S. 33 - 45
    ISBN: 0-8247-6000-X
  • Spohr, Eckhard
    Computer Simulation of the Structure and Dynamics of Water Near Metal Surfaces
    In: Solid-liquid electrochemical interfaces : developed from a symposium / Jerkiewicz, Gregory (Hrsg.), 1997, S. 31 - 44
    ISBN: 0-8412-3480-9
  • Spohr, Eckhard
    Computermodellierung von Grenzflächen zwischen wäßrrigen und metallischen Phasen
    In: Ladungsspeicherung in der Doppelschicht : Tagungsband 20. und 21. Juni 1994 in Ulm / Schmickler, Wolfgang (Hrsg.), 1995, S. 233 - 256
    ISBN: 3-89559-225-0
  • Spohr, Eckhard; Pálinkas, Gábor
    Computer Simulations of Water Interactions Near Single Crystal Surfaces
    In: Interactions of water in ionic and nonionic hydrates: proceedings of a symposium in honour of the 65th birthday of W. A. P. Luck, Marburg/FRG, 2. - 3.4.1987 / Kleeberg, Hubertus (Hrsg.), 1987, S. 221 - 224
    ISBN: 3-540-17846-5; 0-387-17846-5
  • Bücher/Sammelwerke/Tagungsbände

  • Trokhymchuk, Andrij D.; Holovko, Myroslav; Spohr, Eckhard; Heinzinger, Karl
    Themodynamic properties of the BJH model of water from combining MD simulation and optimized cluster theory
    Lviv (1992)
    (IPCM-92-7E)
  • Blotskyj, S. N.; Golovko, Myroslav; Pizio, Orest; Spohr, Eckhard
    Structural properties of the ion-dipole model of electrolyte solution near charged and uncharged hard wall
    Kiev (1989)