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Prof. Dr. rer. nat. Eckhard Spohr

Fakultät für Chemie

Raum
S05 V06 E15
Telefon
+49 201 183 2360
Telefax
+49 201 183 2656
E-Mail
eckhard.spohr@uni-due.de
Webseite
https://www.theochem.uni-due.de/

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

  • Omranpoor, Amir H.; Bera, Anupam; Bullert, Denise; Linke, Matthias; Salamon, Soma; Webers, Samira; Wende, Heiko; Hasselbrink, Eckart; Spohr, Eckhard; Kenmoe, Stephane
    2-Propanol interacting with Co3O4(001) : A combined vSFS and AIMD study
    In: The Journal of Chemical Physics (JCP), Jg. 158, 2023, Nr. 16, 164703
    DOI (Open Access)
  • Trokhymchuk, A.; Bopp, Philippe; Spohr, Eckhard; Holovko, M.
    Karl Heinzinger and computer modelling of water and aqueous solutions
    In: Condensed Matter Physics, Jg. 26, 2023, Nr. 2, 27001
    DOI (Open Access)
  • Zerebecki, Swen; Salamon, Soma; Landers, Joachim; Yang, Yuke; Tong, Yujin; Budiyanto, Eko; Waffel, Daniel; Dreyer, Maik; Saddeler, Sascha; Kox, Tim; Kenmoe, Stephane; Spohr, Eckhard; Schulz, Stephan; Behrens, Malte; Muhler, Martin; Tüysüz, Harun; Campen, Richard Kramer; Wende, Heiko; Reichenberger, Sven; Barcikowski, Stephan
    Engineering of Cation Occupancy of CoFe₂O₄ Oxidation Catalysts by Nanosecond, Single-Pulse Laser Excitation in Water
    In: ChemCatChem, Jg. 14, 2022, Nr. 10, e202101785
    DOI (Open Access)
  • Omranpoor, A.H.; Kox, T.; Spohr, Eckhard; Kenmoe, Stephane
    Influence of temperature, surface composition and electrochemical environment on 2-propanol decomposition at the Co3O4 (001)/H2O interface
    In: Applied Surface Science Advances, Jg. 12, 2022, 100319
    DOI (Open Access)
  • Kenmoe, Stephane; Douma, Dick Hartmann; Raji, Abdulrafiu Tunde; M’passi-Mabiala, Bernard; Götsch, Thomas; Girgsdies, Frank; Knop-Gericke, Axel; Schlögl, Robert; Spohr, Eckhard
    X-ray Absorption Near-Edge Structure (XANES) at the O K-Edge of Bulk Co₃ O₄ : Experimental and Theoretical Studies
    In: Nanomaterials, Jg. 12, 2022, Nr. 6, 921
    DOI, Online Volltext (Open Access)
  • Budiyanto, Eko; Zerebecki, Swen; Weidenthaler, Claudia; Kox, Tim; Kenmoe, Stephane; Spohr, Eckhard; Debeer, Serena; Rüdiger, Olaf; Reichenberger, Sven; Barcikowski, Stephan; Tüysüz, Harun
    Impact of single-pulse, low-intensity laser post-processing on structure and activity of mesostructured cobalt oxide for the oxygen evolution reaction
    In: ACS Applied Materials & Interfaces, Jg. 13, 2021, Nr. 44, S. 51962 – 51973
    DOI (Open Access)
  • Brudar, Sandi; Gujt, Jure; Spohr, Eckhard; Hribar-Lee, Barbara
    Studying the mechanism of phase separation in aqueous solutions of globular proteins via molecular dynamics computer simulations
    In: Physical Chemistry, Chemical Physics (PCCP), Jg. 23, 2021, Nr. 1, S. 415 – 424
    DOI, Online Volltext (Open Access)
  • Kenmoe, Stéphane; Spohr, Eckhard
    Two good friends? : Interactions between experiments and molecular dynamics simulations
    In: Unikate: Berichte aus Forschung und Lehre, 2021, Nr. 57: Katalyse : Alles andere als oberflächlich, S. 123 – 132
    DOI, Online Volltext (Open Access)
  • Kenmoe, Stephane; Spohr, Eckhard
    Computer modeling of semiconductor nanotubes for water splitting
    In: Current Opinion in Electrochemistry, Jg. 19, 2020, S. 88 – 95
    DOI
  • Kox, Tim; Spohr, Eckhard; Kenmoe, Stephane
    Impact of Solvation on the Structure and Reactivity of the Co₃O₄ (001)/H₂O Interface : Insights From Molecular Dynamics Simulations
    In: Frontiers in Energy Research, Jg. 8, 2020, 604799
    DOI, Online Volltext (Open Access)
  • 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: JACS, Jg. 141, 2019, Nr. 4, S. 1506 – 1514
    DOI, Online Volltext (Open Access)
  • 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 (JCP), Jg. 150, 2019, Nr. 4, S. 041714
    DOI
  • 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
    DOI (Open Access)
  • Kenmoe, Stephane; Spohr, Eckhard
    Photooxidation of Water on Pristine, S- And N-Doped TiO₂(001) Nanotube Surfaces : A DFT + U Study
    In: Journal of Physical Chemistry C: Nanomaterials and Interfaces, Jg. 123, 2019, Nr. 37, S. 22691 – 22698
    DOI
  • Kanta Giri, Amal; Spohr, Eckhard
    Influence of Chain Length and Branching on the Structure of Functionalized Gold Nanoparticles
    In: Journal of Physical Chemistry C: Nanomaterials and Interfaces, Jg. 122, 2018, Nr. 46, S. 26739 – 26747
    DOI
  • 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
    DOI
  • Hasselbrink, Eckart; Spohr, Eckhard
    Warum ist Wasser ein ganz besonders edler Tropfen? : Erklärungen rund ums H2O
    In: Unikate: Berichte aus Forschung und Lehre, 2018, Nr. 51: Herausforderung Wasserforschung - lokal, regional, global, S. 18 – 23
    DOI, Online Volltext (Open Access)
  • 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: Journal of Physical Chemistry B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical Chemistry, Jg. 122, 2018, Nr. 21, S. 5432 – 5440
    DOI
  • 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
    DOI
  • 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
    DOI
  • 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
    DOI
  • 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
    DOI
  • 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
    DOI
  • Gujt, Jure; Spohr, Eckhard
    Molekulardynamik auf Hochleistungsrechnern : Selbstorganisation und dynamische Strukturen in Flüssigkeiten
    In: Unikate: Berichte aus Forschung und Lehre, 2017, Nr. 50: Natur-, Ingenieur- und Wirtschaftswissenschaften - High-Performance und Cloud Computing, S. 28 – 37
    DOI, Online Volltext (Open Access)
  • 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
    DOI
  • 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
    DOI
  • 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): Basic Solid State Physics, Jg. 253, 2016, Nr. 11, S. 2120 – 2128
    DOI (Open Access)
  • 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
    DOI
  • 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, Jg. 90, 2015, Nr. 9
    DOI
  • 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: Journal of Physical Chemistry C: Nanomaterials and Interfaces, Jg. 119, 2015, Nr. 32, S. 18686 – 18696
    DOI
  • Kanta Giri, Amal; Spohr, Eckhard
    Conformational Equilibria of Organic Adsorbates on Nanostructures in Aqueous Solution : MD Simulations
    In: Journal of Physical Chemistry C: Nanomaterials and Interfaces, Jg. 119, 2015, Nr. 45, S. 25566 – 25575
    DOI
  • Wiebe, Johannes; Kravchenko, Kateryna; Spohr, Eckhard
    Electrolyte effects in a model of proton discharge on charged electrodes
    In: Surface Science, Jg. 631, 2015, S. 35 – 41
    DOI
  • 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
    DOI (Open Access)
  • 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 (PCCP), Jg. 16, 2014, Nr. 36, S. 19314 – 19326
    DOI (Open Access)
  • 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
    DOI
  • 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
    DOI
  • 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
    DOI
  • 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
    DOI
  • 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: Journal of Physical Chemistry C: Nanomaterials and Interfaces, Jg. 117, 2013, Nr. 2, S. 774 – 782
    DOI
  • 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
    DOI
  • 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
    DOI
  • 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
    DOI
  • 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 (PCCP), Jg. 14, 2012, Nr. 41, S. 14299 – 14305
    DOI
  • 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: Journal of Physical Chemistry C: Nanomaterials and Interfaces, Jg. 116, 2012, Nr. 26, S. 14115 – 14122
    DOI
  • 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, 234104
    DOI
  • 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
    DOI
  • 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
    DOI
  • 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
    DOI
  • Piskunov, Sergei; Spohr, Eckhard
    SrTiO₃ nanotubes with negative strain energy predicted from first principles
    In: The Journal of Physical Chemistry Letters, Jg. 2, 2011, Nr. 20, S. 2566 – 2570
    DOI
  • 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, 175001
    DOI
  • 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
  • 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
    Online Volltext
  • 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
  • Wilhelm, Florian; Schmickler, Wolfgang; Nazmutdinov, Renat R.; Spohr, Eckhard
    A Model for Proton Transfer to Metal Electrodes
    In: Journal of Physical Chemistry C: Nanomaterials and Interfaces, Jg. 112, 2008, Nr. 29, S. 10814 – 10826
    Online Volltext
  • 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, 121406(R)
    DOI
  • 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
  • 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
    Online Volltext
  • 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
  • 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
    Online Volltext
  • 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
  • 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
  • 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
  • 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
    Online Volltext
  • 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
  • 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
  • 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
  • Spohr, Eckhard
    Some Recent Trends in Computer Simulations of Aqueous Double Layers
    In: Electrochimica Acta, Jg. 49, 2004, Nr. 1, S. 23 – 27
  • 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
    Online Volltext
  • 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
  • Kornyshev, Alexei A.; Kuznetsov, A. M.; Spohr, Eckhard; Ulstrup, J.
    Kinetics of Proton Transport in Water
    In: Journal of Physical Chemistry B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical Chemistry, Jg. 107, 2003, Nr. 15, S. 3351 – 3366
    Online Volltext
  • Spohr, Eckhard; Commer, P.; Kornyshev, Alexei A.
    Enhancing Proton Mobility in Polymer Electrolyte Membranes: Lessons from Molecular Dynamics Simulations
    In: Journal of Physical Chemistry B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical Chemistry, Jg. 106, 2002, Nr. 41, S. 10560 – 10569
    Online Volltext
  • Spohr, Eckhard; Hribar, B.; Vlachy, V.
    Mechanism of Macroion-Macroion Clustering Induced by the Presence of Trivalent Counterions
    In: Journal of Physical Chemistry B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical Chemistry, Jg. 106, 2002, Nr. 9, S. 2343 – 2348
    DOI
  • 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, :316-20.
    Online Volltext
  • Spohr, Eckhard
    Molecular Dynamics simulations of water and ion dynamics in the electrochemical double layer
    In: Solid State Ionics, Jg. 150, 2002, Nr. 1-2, S. 1 – 12
    DOI
  • 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 (JCP), Jg. 117, 2002, Nr. 10, S. 4947 – 4953
    Online Volltext
  • 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
    Online Volltext
  • 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 (JCP), Jg. 112, 2000, Nr. 21, S. 9253 – 9257
    Online Volltext
  • Gallo, Paola; Rovere, Mauro; Spohr, Eckhard
    Glass transition and layering effects in confined water: a computer simulation study
    In: The Journal of Chemical Physics (JCP), Jg. 113, 2000, Nr. 24, S. 11324 – 11335
    Online Volltext
  • 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
    Online Volltext
  • 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
    Online Volltext
  • 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
    Online Volltext
  • 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
    Online Volltext
  • Spohr, Eckhard
    Molecular Simulation of the Electrochemical Double Layer
    In: Electrochimica Acta, Jg. 44, 1999, Nr. 11, S. 1697 – 1705
    Online Volltext
  • 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
  • Hartnig, Christoph; Witschel, Wolfgang; Spohr, Eckhard
    A Molecular Dynamics study of the structure and dynamics of water in cylindrical pores
    In: Journal of Physical Chemistry B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical Chemistry, Jg. 107, 1998, Nr. 7, S. 1241 – 1249
    Online Volltext
  • 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
    Online Volltext
  • Bopp, Philippe A.; Kohlmeyer, Axel; Spohr, Eckhard
    Computer simulations of electrochemical systems
    In: Electrochimica Acta, Jg. 43, 1998, Nr. 19/20, S. 2911 – 2918
    Online Volltext
  • 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
  • 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
    Online Volltext
  • 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
    Online Volltext
  • 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
    Online Volltext
  • Eck, B.; Spohr, Eckhard
    Computer simulation of hydrated ions near a mercury electrode
    In: Electrochimica Acta, Jg. 42, 1997, Nr. 18, S. 2779 – 2788
    Online Volltext
  • 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 (JCP), Jg. 107, 1997, Nr. 16, S. 6342 – 6348
    Online Volltext
  • 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
    DOI (Open Access)
  • 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 (JCP), Jg. 106, 1997, Nr. 1, S. 388 – 391
    Online Volltext
  • 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
    Online Volltext
  • Spohr, Eckhard
    Computer Modeling of Interfaces Between Aqueous and Metallic Phases
    In: Acta Chemica Scandinavica (1947 - 1999), Jg. 49, 1995, S. 189 – 202
    DOI
  • 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
  • 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
    Online Volltext
  • Böcker, Joseph; Nazmutdinov, Renat R.; Spohr, Eckhard; Heinzinger, Karl
    Molecular dynamics simulation studies of the mercury-water interface
    IUVSTA Workshop on Surface Science and Electrochemistry ; 12-16 September 1994, San Benedetto del Tronto, Italy,
    In: Surface Science, Jg. 335, 1995, Nr. 20. Juli, S. 372 – 377
    DOI
  • 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
    Online Volltext
  • 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
    Online Volltext
  • 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
    Online Volltext
  • Sararik, Kritsana; Spohr, Eckhard
    Statistical mechanical simulations on properties of liquid pyridine
    In: Chemical Physics, Jg. 199, 1995, Nr. 1, S. 73 – 82
    Online Volltext
  • 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
    Online Volltext
  • 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
    Online Volltext
  • 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
    DOI, Online Volltext
  • 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
    DOI
  • Nagy, Gabor; Heinzinger, Karl; Spohr, Eckhard
    Modelling Water at Platinum Surfaces
    In: Faraday Discussions, Jg. 94, 1992, S. 307 – 315
    Online Volltext
  • 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
    Online Volltext
  • 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
    DOI (Open Access)
  • 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
    DOI, Online Volltext (Open Access)
  • Spohr, Eckhard
    Computer Simulation of the Water/Platinum Interface. Dynamical Results
    In: Chemical Physics, Jg. 141, 1990, Nr. 1, S. 87 – 94
    Online Volltext
  • Spohr, Eckhard; Wolfsberg, Max
    Entropy and Degenerate Rearrangements
    In: The Journal of Physical Chemistry, Jg. 94, 1990, Nr. 16, S. 6511 – 6512
    Online Volltext
  • 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
    DOI, Online Volltext
  • 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
    Online Volltext
  • Heinzinger, Karl; Spohr, Eckhard
    Computer Simulations of Water-Metal Interfaces
    In: Electrochimica Acta, Jg. 34, 1989, Nr. 12, S. 1849 – 1856
    Online Volltext
  • Spohr, Eckhard
    Computer simulation of the water/platinum interface
    In: The Journal of Physical Chemistry, Jg. 93, 1989, Nr. 16, S. 6171 – 6180
    Online Volltext
  • 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 (JCP), Jg. 91, 1989, Nr. 5, S. 3148 – 3150
    Online Volltext
  • 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
    Online Volltext
  • 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
    Online Volltext
  • 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
  • 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
    DOI, Online Volltext (Open Access)
  • 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
    DOI (Open Access)
  • 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
    DOI (Open Access)
  • 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
    DOI (Open Access)
  • 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
    Online Volltext, DOI (Open Access)
  • Baumann, Wolfram; Spohr, Eckhard; Bischof, Hilmar; 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
    DOI
  • 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
    DOI (Open Access)
  • 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
    Online Volltext, DOI (Open Access)
  • Spohr, Eckhard; Heinzinger, Karl
    A molecular dynamics study on an aqueous LiI solution between Lennard-Jones walls
    In: The Journal of Chemical Physics (JCP), Jg. 84, 1986, S. 2304 – 2309
    DOI, Online Volltext (Open Access)
  • 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
    DOI (Open Access)

    • Preprints

  • Trokhymchuk, Andrij D.; Holovko, Myroslav; Spohr, Eckhard; Heinzinger, Karl
    Thermodynamic properties of the BJH model of water from combining MD simulation and optimized cluster theory
    Lviv, 1992(IPCM-92-7E)
    Online Volltext, Online Volltext (Open Access)

    • 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.. Berlin: Springer, 2008, S. 15 – 54
    DOI
  • 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.). Jülich: NIC-Secretariat, Research Centre Jülich, 2006, S. 269 – 277
  • 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.). Berlin: Springer Netherland, 2005, S. 361 – 379
  • 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.). OberrohrdorfSwitzerland: European Fuel Ceel Forum, 2003, S. 49 – 58
  • Kornyshev, Alexei A.; Spohr, Eckhard; Vorotyntsev, Mikhail A.
    Electrochemical Interfaces: At the Border line
    In: Thermodynamics and electrified interfaces / Gileadi, Eliezer (Hrsg.). Weinheim: Wiley-VCH, 2002, S. 33 – 132
  • Spohr, Eckhard
    Water and Aqueous Solutions at Interfaces
    In: Computational methods in surface and colloid science / Borowko, Malgorzata (Hrsg.). New York [u.a.]: M. Decker, 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.). New York [u.a.]: Dekker, 1999, S. 33 – 45
  • 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.). Washington, DC: American Chemical Society, 1997, S. 31 – 44
  • 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.). Ulm: Univ.-Verl. Ulm, 1995, S. 233 – 256
  • 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.). Berlin [u.a.]: Springer, 1987, S. 221 – 224

    • Bücher/Sammelwerke/Tagungsbände

  • 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: Ukrainian Academy of Sciences, Institute for Theoretical Physics (ITP), Kiev, Ukraine, 1989
    Online Volltext, Online Volltext