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Scientific Publications

  1. J.-R. Hill and J. Sauer
    2. Harmonic Force Constants of the H3Si-O--AlH3 Anion - A Model of Si-O-Al Bonds in Aluminosilicates
    Z. phys. Chem. (Leipzig) 270(1) (1989), 203 - 206
  2. J. Sauer, C. M. Kölmel, J.-R. Hill, and R. Ahlrichs
    3. Brønsted Sites in Zeolitic Catalysts. An Ab Initio Study of Local Geometries and of the Barrier for Proton Jumps between Neighbouring Sites
    Chem. Phys. Letters 164(2/3) (1989), 193 - 198
  3. J.-R. Hill, J. Sauer, and R. Ahlrichs
    4. Ab Initio Calculation of Nuclear Motion Corrections to the Geometries of Water, Methanol and Silanol
    Mol. Phys. 73(2) (1991), 335 - 348
  4. J. Sauer, K.-P. Schröder, and J.-R. Hill
    5. Modelling of Acidic Sites of Zeolitic Catalysts
    Prepr.- Am. Chem. Soc., Div. Pet. Chem. 37(2) (1992), 666 - 672
  5. J.-R. Hill and J. Sauer
    6. Molecular Mechanics Potential for Silica and Zeolite Catalysts Based on ab Initio Calculations. 1. Dense and Microporous Silica
    J. Phys. Chem. 98(4) (1994), 1238 - 1244
  6. J. Sauer and J.-R. Hill
    7. The acidity of surface silanol groups. A theoretical estimate based on ab initio calculations on a model surface
    Chem. Phys. Letters 218 (1994), 333 - 337
  7. J.-R. Hill and J. Sauer
    8. A Molecular Mechanics Potential for Silica and Zeolite Catalysts Based on Ab Initio Calculations 2. Aluminosilicates
    J. Phys. Chem. 99(23) (1995), 9536 - 9550
  8. C. Liang, L. Yan, J.-R. Hill, C. S. Ewig, T. R. Stouch, and A. T. Hagler
    9. Force Field Studies of Cholesterol and Cholesteryl Acetate Crystals and Cholesterol-Cholesterol Intermolecular Interactions
    J. Comp. Chem. 16(7) (1995), 883 - 897
  9. V. Moravetski, J.-R. Hill, U. Eichler, A. K. Cheetham, and J. Sauer
    10. 29Si NMR Chemical Shifts of Silicate Species: Ab Initio Study of Environment and Structure Effects
    J. Am. Chem. Soc. 118(51) (1996), 13015 - 13020
  10. J.-R. Hill
    11. On the Use of Test Particle Calculations for the Derivation of Van der Waals Parameters Used in Force Fields
    J. Comp. Chem. 18(2) (1997), 211 - 220
  11. J.-R. Hill and C. Liang
    12. Density Functional Study of Model Species for Nucleic Acids and Lipids
    Ber. Bunsenges. Phys. Chem., 101(12) (1997), 1828 - 1835
  12. J. Koy, J. Ladebeck, and J.-R. Hill
    13. Role of Cr in Fe based High Temperature Shift Catalysts
    in Natural Gas Conversion V, Studies in Surface Science and Catalysis, Vol. 119, A. Parmaliana et al. (Eds.), Elsevier Science B. V., 1998, p. 479 - 484
  13. C. M. Freeman, J. W. Andzelm, C. S. Ewig, J.-R. Hill, and B. Delley
    14. The Structure and Energetics of Glycine Polymorphs Based on First Principles Simulation Using Density Functional Theory
    Chem. Commun., (1998), 2455 - 2456
  14. J.-R. Hill, C. M. Freeman, and B. Delley
    15. Bridging Hydroxyl Groups in Faujasite - Periodic vs. Cluster Density Functional Calculations
    J. Phys. Chem., A103(19) (1999), 3772 - 3777
  15. J. W. Andzelm, A. E. Alvarado-Swaisgood, F. U. Axe, M. W. Doyle, G. Fitzgerald, C. M. Freeman, A. M. Gorman, J.-R. Hill, C. M. Kölmel, S. M. Levine, P. W. Saxe, K. Stark, L. Subramanian, M. A. van Daelen, E. Wimmer, and J. M. Newsam
    16. Heterogeneous Catalysis: Looking Forward with Molecular Simulation
    Catalysis Today, 50 (1999), 451 - 477
  16. E. Wimmer, J.-R. Hill, P. Gravil, and W. Wolf
    17. Industrial Use of Electronic Structure Methods
    Ψk Newsletter, 34 (1999), 66 - 74
  17. C. M. Freeman, J.-R. Hill, and E. Wimmer
    18. Heterogeneous catalysts and inorganic sorbents: Modeling applications and opportunities
    In: Advanced Catalytic Materials 1998, Materials Research Society Symposium Proceedings Series, Vol. 549, P. W. Lednor, D. A. Nagaki, and L. T. Thompson (Eds.), 1999
  18. J.-R. Hill, C. M. Freeman, and L. Subramanian
    19. Use of Force Fields in Materials Modeling
    Rev. Comp. Chem., Vol. 16, K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH, John Wiley and Sons, New York, (2000), 141 - 216
  19. J.-R. Hill, J. A. Stuart, A. R. Minihan, E. Wimmer, and C. J. Adams
    20. The Structure of Zeolite Na-MAP: Aiding Rietveld Refinement by Density Functional Calculations
    Phys. Chem. Chem. Phys., 2 (2000), 4249 - 4254
  20. J.-R. Hill, A. R. Minihan, E. Wimmer, and C. J. Adams
    21. Framework Dynamics Including Computer Simulations of the Water Adsorption Isotherm of Zeolite Na-MAP
    Phys. Chem. Chem. Phys., 2 (2000), 4255 - 4264
  21. C. S. Ewig, R. Berry, U. Dinur, J.-R. Hill, M.-J. Hwang, H. Li, C. Liang, J. Maple, Z. Peng, T. P. Stockfisch, T. S. Thacher, L. Yan, X. Ni and A. T. Hagler
    22. Derivation of Class II Force Fields. VIII. Derivation of a Quantum Mechanical Force Field for Organic Compounds
    J. Comp. Chem., 22 (2001), 1782 - 1800
  22. D. Demuth, K.-E. Finger, J.-R. Hill, S. M. Levine, G. Löwenhauser, J. M. Newsam, W. Strehlau, J. Tucker and U. Vietze
    23. Developing computational support for high throughput experimentation applied to heterogeneous catalysis
    In: Combinatorial Materials Development, ACS Symposium Series No. 814, R. Malhotra (Ed.), Oxford University Press, 2002
  23. B. Wessler, V. Jéhanno, W. Rossner, W.-F. Maier, J.-R. Hill, J. Tucker, G. Löwenhauser, J.-U. Grabow
    24. Combinatorial Methods for the Development of Microwave Dielectrics
    In: Materials Week 2002 - Proceedings, Werkstoffwoche-Partnerschaft GbR (Ed.), Werkstoff-Informationsgesellschaft mbH, Frankfurt, 2003
  24. J.-R. Hill, C. M. Freeman, and M. H. Rossouw
    25. Understanding γ-MnO2 by Molecular Modeling
    J. Solid State Chem., 177 (2004), 165 - 175
  25. J.-R. Hill and J. Plank
    26. Retardation of Setting of Plaster of Paris by Organic Acids: Understanding the Mechanism through Molecular Modeling
    J. Comp. Chem., 25 (2004), 1438 - 1448
  26. C. Freeman and J.-R. Hill
    27. The Interplay of Experiment and Simulation in Zeolite Science
    In: Computer Modelling of Microporous Materials, C. R. A. Catlow, R. A. van Santen, B. Smit (Eds.), Elsevier B. V., Amsterdam, 2004
  27. J.-R. Hill, L. Subramanian, and A. Maiti
    28. Molecular Modeling Techniques in Materials Science
    CRC Press, Taylor & Francis Group, Boca Raton, 2005, ISBN 0-8247-2419-4 (Review in Angew. Chem. Int. Ed. 2006, 45, 5414-5415)
  28. N. Vergadou, E. Androulaki, J.-R. Hill, and I. G. Economou
    29. Molecular Simulations of Imidazolium-Based Tricyanomethanide Ionic Liquids using an Optimized Classical Force Field
    Phys. Chem. Chem. Phys., 18 (2016), 6850 - 6860
  29. L. F. Zubeir, T. Spyriouni, D. Roest, J.-R. Hill, and M. C. Kroon
    30. Effect of Oxygenation on Carbon Dioxide Absorption and Thermophysical Properties of Ionic Liquids: Experiments and Modeling Using Electrolyte PC-SAFT
    Ind. Eng. Chem. Res., 55 (2016), 8869 - 8882
  30. L. F. Zubeir, T. M. J. Nijssen, T. Spyriouni, J. Meuldijk, J.-R. Hill, and M. C. Kroon
    31. Carbon Dioxide Solubilities and Diffusivities in 1-Alkyl-3-Methylimidazolium Tricyanomethanide Ionic Liquids: An Experimental and Modeling Study
    J. Chem. Eng. Data, 61 (2016), 4281 - 4295
  31. S. Schweizer, R. Meißner, M. Amkreutz, K. Thiel, P. Schiffels, J. Landwehr, B. J. M. Etzold and J.-R. Hill
    32. Molecular Modeling of Microporous Structures of Carbide-Derived Carbon Based Supercapacitors
    J. Phys. Chem. C, 121 (2017), 7221-7231
  32. A. van den Bruinhorst, T. Spyriouni, J.-R. Hill and M. C. Kroon
    33. Experimental and Molecular Modeling Evaluation of the Physicochemical Properties of Proline-Based Deep Eutectic Solvents
    J. Phys. Chem. B, 122 (2018), 369-379
  33. S. Schweizer, J. Landwehr, B. J. M. Etzold, R. H. Meißner, M. Amkreutz, P. Schiffels and J.-R. Hill
    34. Combined Computational and Experimental Study on the Influence of Surface Chemistry of Carbon-Based Electrodes on Electrode-Electrolyte Interactions in Supercapacitors
    J. Phys. Chem. C, 123 (2019), 2716-2727
  34. O. Alexiadis, N. Cheimarios, L. D. Peristeras, A. Bick, V. G. Mavrantzas, D. N. Theodorou, J.-R. Hill and X. Krokidis
    35. Chameleon: A generalized, connectivity altering software for tackling properties of realistic polymer systems
    WIREs Comput. Mol. Sci. (2019) e1414
  35. J. Seebeck, P. Schiffels, S. Schweizer, J.-R. Hill and R. H. Meißner
    36. Electrical Double Layer Capacitance of Curved Graphite Electrodes
    J. Phys. Chem. C, 124 (2020), 5515-5521
  36. J.-R. Hill and W. Mannstadt
    37. Machine-learned potentials for eucryptite: A systematic comparison
    J. Mater. Res., 38 (2023), 5188-5197

Other Publications

  1. J.-R. Hill
    2. Linux goes 3D
    Linux Journal, Issue 31 (1996), 21 - 29

Posters

  1. J.-R. Hill und J. Sauer
    2. Theoretische Bestimmung der Molekülstrukturen bei Raumtemperatur: Wasser, Methanol und Silanol
    Chemiedozententagung 1990 der Chemischen Gesellschaft der DDR, Mühlhausen/DDR, 8. - 11. 5. 1990
  2. J.-R. Hill
    3. Ab Initio Derived Potential for Zeolite Simulations
    2. European Summer School in Quantum Chemistry 1991, Tjörnarp/Sweden, 18. - 31. 8. 1991
  3. J.-R. Hill und J. Sauer
    4. Ein auf quantenchemischen Rechnungen basierendes Molekülmechanikpotential zur Simulation von Zeolithen
    28. Symposium für Theoretische Chemie, Brixen/Südtirol, 25. 9. - 1. 10. 1992
  4. J. Sauer, J.-R. Hill und U. Eichler
    5. Vergleich von Silikatclustern steigender Größe mit kondensierten SiO2-Phasen: Ab initio-Berechnungen von Struktur, Eigenschaften und Reaktivität
    93. Hauptversammlung der Deutschen Bunsen-Gesellschaft für Physikalische Chemie, Berlin/Germany, 12. - 14. 5. 1994
  5. K.-P. Schröder, J.-R. Hill und J. Sauer
    6. An Initio Derived Potential for Modeling Zeolites
    Quantum Chemical Aspects of Heterogeneous Catalysis, Berlin/Germany, 26. - 28. 6. 1994
  6. J.-R. Hill und C. M. Freeman
    7. Periodic Density Functional Study of Bridging Hydroxyl Groups in the Zeolite Faujasite
    34. Symposium für Theoretische Chemie, Thun/Switzerland, 20. 9. - 24. 9. 1998
  7. J.-R. Hill
    8. Framework Dynamics Including Computer Simulations of the Water Adsorption Isotherm of Zeolite Na-MAP
    100. Bunsentagung, Stuttgart/Germany, 24. 5. - 26. 5. 2001
  8. J.-R. Hill, J. Tucker und G. Löwenhauser
    9. A Data Management System for High-Throughput Experimentation in Materials Science
    16. CIC Workshop, Kleinmachnow/Germany, 10. 11. - 12. 11. 2002
  9. J.-R. Hill, J. Tucker und G. Löwenhauser
    10. A Data Management System for High-Throughput Experimentation in Materials Science
    Accelrys World 2003, San Diego/USA, 24. 2. - 26. 2. 2003
  10. G. Lithoxoos, L. Peristeras, M. Amkreutz, P. Schiffels und J.-R. Hill
    11. How to Get a Glue - Molecular Modeling of Adhesives
    47. Symposium für Theoretische Chemie, Sursee/Switzerland, 21. 8. - 25. 8. 2011
  11. J.-R. Hill und D. Spyriouni
    12. Modeling Ionic Liquids on Multiple Scales: from Quantum Mechanics to Thermodynamics
    CCS Conference 2013 (Carbon dioxide Capture and Storage), Antwerp/Belgium, 28. 5. - 29. 5. 2013
  12. S. Schweizer and J.-R. Hill
    13. Molecular Models of Carbide Derived Carbons
    10th European Conference on Computational Chemistry, Fulda/Germany, 31. 8. - 3. 9. 2015
  13. J.-R. Hill
    14. Combined Computational and Experimental Study on the Influence of Surface Chemistry of Carbon-Based Electrodes on Electrode-Electrolyte Interactions in Supercapacitors
    Materials Design User Group Meeting 2019, Vienna/Austria, 15. 10. - 17. 10. 2019

Lectures

  1. J.-R. Hill, K.-P. Schröder and J. Sauer
    2. Ab Initio Derived Potential for Zeolite Simulations
    4. Deutsche Zeolith-Tagung, Mainz, 8. - 10. 3. 1992
  2. J. Sauer, K.-P. Schröder and J.-R. Hill
    3. Modelling of Acidic Sites of Zeolite Catalysts
    ACS Spring Meeting, San Francisco, 5. - 10. 4. 1992
  3. J.-R. Hill
    4. Visualisierung von Schwingungsspektren auf der Grundlage quantenchemischer Rechnungen
    Workshop "Supercomputing und Visualisierung", Berlin, 2. - 5. 11. 1992
  4. J. Sauer, J.-R. Hill, U. Eichler and C. Kölmel
    5. Combining ab initio techniques and molecular mechanics - a methodological transition state
    International Workshop on Electronic Structure Methods for Truly Large Systems: Moving the Frontiers in Quantum Chemistry, Braunlage, 1. - 7. 8. 1994
  5. J. Koy, J. Ladebeck and J.-R. Hill
    6. Role of Cr in Fe Based High Temperature Shift Catalysts
    5th Natural Gas Conversion Symposium, Taormina, 20. - 25. 9. 1998
  6. C. Freeman, J.-R. Hill, C. Ewig and J. Andzelm
    7. The Structure and Energetics of Molecular Crystals Using Density-Functional-Theory-Based Lattice Energy Calculations
    1998 American Institute of Chemical Engineers Annual Meeting, Miami Beach, 15. - 20. 11. 1998
  7. H. Simka, S. S. Shankar, J.-R. Hill, and S. Mumby
    8. First Principles Modeling of Gas-Surface Interactions in Low Pressure CVD Processes
    AVS 47th International Symposium, Boston, 2. - 6. 10. 2000
  8. J. Tucker, G. Löwenhauser, J.-R. Hill, and B. E. Eichinger
    9. Data Management System for High-Throughput Experimentation in Materials Science
    ACS Fall Meeting, Chicago, 26. - 30. 8. 2001
  9. B. Wessler, V. Jéhanno, W. Rossner, W.-F. Maier, J.-R. Hill, J. Tucker, G. Löwenhauser, J.-U. Grabow
    10. Combinatorial Methods for the Development of Microwave Dielectrics
    Materials Week, Munich, 30. 9. - 2. 10. 2002
  10. G. Fitzgerald, J.-R. Hill, G. Löwenhauser, J. Tucker, M. J. Doyle
    11. Data-management system for catalyst discovery via combinatorial techniques
    225th ACS National Meeting, New Orleans, 23. - 27. 3. 2003
  11. T. Brinz, J.-R. Hill, W. Maier, U. Simon, O. Wolfbeis
    12. High-throughput-techniques in the development of gas sensor materials
    Achema 2003, Frankfurt am Main, 19. - 24. 5. 2003
  12. J.-U. Grabow, B. Wessler, V. Jéhanno, W. Rossner, W.-F. Maier, J.-R. Hill, J. Tucker, G. Löwenhauser
    13. Combinatorial Methods and High-Throughput Experimentation in the Development of Microwave Dielectrics
    102. Bunsentagung, Kiel, 29. - 31. 5. 2003
  13. J.-R. Hill
    14. Toward the computational vulcanization: Cross-linking MD simulations of nitrile-butadiene rubber
    SciMeeting 2012, Paris/France, 31. 5. - 1. 6. 2012
  14. J.-R. Hill und D. Spyriouni
    15. Modeling Ionic Liquids on Multiple Scales: from Quantum Mechanics to Thermodynamics
    CCS Conference 2013 (Carbon dioxide Capture and Storage), Antwerp/Belgium, 28. 5. - 29. 5. 2013
Jörg-Rüdiger Hill, Wed Jun 5 14:25:10 CEST 2013