• 2017

    1. D. Barton, H.-Y. Gao, P.A. Held, C. Mück-Lichtenfeld, A. Studer, H. Fuchs, N.L. Doltsinis, J. Neugebauer
      Formation of Organometallic Intermediate States in On-Surface Ullmann Couplings
      Chem. Eur. J. [doi: 10.1002/chem.201605802]
    2. N. Sinha, L. Stegemann, T.T.Y. Tan, N.L. Doltsinis, C.A. Strassert, F.E. Hahn
      Turn-on Fluorescence in Tetra-NHC Ligands by Rigidification through Metal Complexation: An Alternative to Aggregation-Induced Emission
      Angewandte Chemie, Vol. 56, Issue 10, pp. 2785-2789 (2017)
    3. M. Hebenbrock, L. Stegemann, J. Kösters, N.L. Doltsinis, J. Müller, and C.A. Strassert
      Phosphorescent Pt(II) complexes bearing a monoanionic C^N^N luminophore and tunable ancillary ligands
      Dalton Trans., 2017, 46, 3160-3169

  • 2016

    1. M. Böckmann and N.L. Doltsinis
      Towards understanding photomigration: Insights from atomistic simulations of azopolymer films explicitly including light-induced isomerization dynamics
      J. Chem. Phys. 145 (2016) 154701
    2. G. Wang, A. Rühling, S. Amirjalayer, M. Knor, J.B. Ernst, C. Richter, H.-J. Gao, A. Timmer, H.-Y. Gao, N.L. Doltsinis, F. Glorius, H. Fuchs
      Ballbot-type motion of N-heterocyclic carbenes on gold surfaces
      Nature Chemistry 9, 152-156 (2016)
    3. D. Meng, H. Fu, C. Xiao, X. Meng, T. Winands, W. Ma, W. Wei, B. Fan, L. Huo, N.L. Doltsinis, Y. Li, Y. Sun, Z. Wang
      Three-Bladed Rylene Propellers with Three-Dimensional Network Assembly for Organic Electronics
      J. Am. Chem. Soc. 138 (2016) 10184-10190
    4. J. Sanning, L. Stegemann, P.R. Ewen, C. Schwermann, C.G. Daniliuc, D. Zang, N. Lin, L. Duan, D. Wegner, N.L. Doltsinis, C.A. Strassert
      Colour-tunable asymmetric cyclometalated Pt(II) complexes and STM-assisted stability assessment of ancillary ligands for OLEDs
      J. Mat. Chem. C 4 (2016) 2560-2565
    5. J. Sanning, L. Stegemann, M. Nyenhuis, C.G. Daniliuc, N.L. Doltsinis, C.A. Strassert
      Synthesis, photophysical characterization and DFT studies on fluorine-free deep-blue emitting Pt(II) complexes
      Z. Naturforsch. 71 (2016) 463-473
    6. L. Stricker, E.C. Fritz, M. Peterlechner. N.L. Doltsinis, B.J. Ravoo
      Arylazopyrazoles as Light-Responsive Molelcular Switches in Cyclodextrin-Based Supramolecular Systems
      J. Am. Chem. Soc. 138 (2016) 4547-4554
    7. S. Eusterwiemann, D. Matuschek, L. Stegemann, S. Klabunde, C. Doerenkamp, C.G. Daniliuc, N.L. Doltsinis, C.A. Strassert, H. Eckert, and A. Studer
      Effect of the C(3)-Substituent in Verdazyl Radicals on their Profluorescent Behavior
      Chimia 70 (2016) 172-176
    8. T. Winands, M. Böckmann, T. Schemme, P.-M. T. Ly, D.H. de Jong, Z. Wang, C. Denz, A. Heuer, and N.L. Doltsinis
      P3HT:DiPBI bulk heterojunction solar cells: morphology and electronic structure probed by multiscale simulation and UV/vis spectroscopy
      Phys. Chem. Chem. Phys. 18 (2016) 6217-6227

  • 2015

    1. M. Böckmann, T. Schemme, D.H. de Jong, C. Denz, A. Heuer, and N.L. Doltsinis
      Structure of P3HT crystals, thin films, and solutions by UV/Vis spectral analysis
      Phys. Chem. Chem. Phys. 17 (2015) 28616-28625
    2. D. Matuschek, S. Eusterwiemann, C. Doerenkamp, L. Stegemann, C.A. Strassert, B. Wibbeling, C.G. Daniliuc, N.L. Doltsinis, H. Eckert, and A. Studer
      Profluorscent verdazyl radicals - synthesis and characterization
      Chem. Sci. 6 (2015) 4712-4716
    3. M. Böckmann, N.L. Doltsinis, and D. Marx
      Adaptive switching of interaction potentials in the time domain: An extended Lagrangian approach tailored to transmute force field to QM/MM simulations and back
      J. Chem. Theory Comput. (2015) 11(6), pp. 2429-2439
    4. M. Böckmann and N.L. Doltsinis
      Can excited electronic states of macromolecules with extended pi-systems be reliably predicted? A Case Study on P3HT
      Front. Mater., 2 (2015) 25
    5. J. Sanning, P.R. Ewen, L. Stegemann, J. Schmidt, C.G. Daniliuc, T. Koch, N.L. Doltsinis, D. Wegner, and C.A. Strassert
      Rastertunnelspektroskopisch gesteuertes Design maßgeschneiderter tiefblauer Triplettemitter
      Angew. Chem., 127 (2015) 798-803
    6. J. Sanning, P.R. Ewen, L. Stegemann, J. Schmidt, C.G. Daniliuc, T. Koch, N.L. Doltsinis, D. Wegner, and C.A. Strassert
      Scanning-Tunneling-Spectroscopy-Directed Design of Tailored Deep-Blue Emitters
      Angew. Chem. Int. Ed., 54 (2015) 786-791
  • 2014

    1. V.A. Azov, J. Cordes, D. Schlüter, T. Dülcks, M. Böckmann, and N.L. Doltsinis
      Light-Controlled Macrocyclization of Tetrathiafulvalene with Azobenzene: Designing an Optoelectronic Molecular Switch
      J. Org. Chem, 79 (2014) 11714-11721
    2. P.R. Ewen, J. Sanning, T. Koch, N.L. Doltsinis, C.A. Strassert, and D. Wegner
      Spectroscopic mapping and selective electronic tuning of molecular orbitals in phosphorescent organometallic complexes  - a new strategy for OLED materials
      Beilstein J. Nanotechnol., 5 (2014) 2248-2258
    3. R. Groote, B.M. Szyja, F.A. Leibfarth, C.J. Hawker, N.L. Doltsinis, and R.P. Sijbesma
      Strain-induced strengthening of the weakest link: The importance of intermediate geometry for the outcome of mechanochemical reactions
      Macromolecules, 47 (2014) 1187
    4. W. Yue, W. Jiang, M. Böckmann, N.L. Doltsinis, and Z. Wang
      Regioselective functionalization of core-persubstituted perylene diimides
      Chem. Eur. J. 20 (2014) 5209
    5. K. Klevakina, J. Renner, N.L. Doltsinis, and W. Adeagbo
      Transport processes at quartz-water interfaces: Constraints from hydrothermal grooving experiments
      Solid Earth, 5 (2014) 883-899
    6. H.-C. Nguyen, B.M. Szyja, and N.L. Doltsinis
      Electric conductance of a mechanically strained molecular junction from first principles: Crucial role of structural relaxation and conformation sampling
      Phys. Rev. B 90 (2014) 115440
  • 2013

    1. P.R. Ewen, J. Sanning, N.L. Doltsinis, M. Mauro, C.A. Strassert, and D. Wegner
      Unraveling orbital hybridization of triplet emitters at the metal-organic interface
      Phys. Rev. Lett. 111 (2013) 267401
    2. M. Böckmann, S. Braun, N.L. Doltsinis, and D. Marx
      Mimicking photoisomerisation of azo-materials by a force field switch derived from nonadiabatic ab initio simulations: Application to photo-switchable helical foldamers in solution
      J. Chem. Phys. 139 (2013) 084108
    3. F. Li, K. Bravo-Rodriguez, C. Phillips, R. Seidel, F. Wieberneit, R. Stoll, N.L. Doltsinis, E. Sanchez-Garcia, and W. Sander
      Conformation and Dynamics of a Cyclic Disulfide-Bridged Peptide: Effects of Temperature and Solvent
      J. Phys. Chem. B 117 (2013) 3560
    4. B.M. Szyja, A. Antoniou, and N.L. Doltsinis
      Kinetically controlled formation of formamide trimer from first-principles
      Chem. Phys. Chem. 14 (2013) 812-816
    5. B.M. Szyja, H.-C. Nguyen, D. Kosov, and N.L. Doltsinis
      Conformation-dependent conductance through a molecular break junction
      Journal of Molecular Modeling 19 (2013) 4173-4180
  • 2012

    1. Y.-L. Chen, N.L. Doltsinis, R.C. Hider, and D.J. Barlow
      Prediction of absolute hydroxy pKa values for 3-hydroxypyridin-4-ones
      J. Phys. Chem. Lett. 3 (2012) 2980
    2. W.A. Adeagbo, N.L. Doltsinis, M. Burchard, W.V. Maresch, and T. Fockenberg
      Ca2+ solvation as a function of p, T, and pH from ab initio simulation
      J. Chem. Phys. 137 (2012) 124502
    3. M. Böckmann, N.L. Doltsinis, and D. Marx
      Enhanced photoswitching of bridged azobenzene studied by nonadiabatic ab initio simulation
      J. Chem. Phys. 137 (2012) 22A505
  • 2011

    1. L.C.T. Pierce, P.R.L. Markwick, J.A. McCammon, and N.L. Doltsinis
      Accelerating chemical reactions: Exploring reactive free-energy surfaces using accelerated ab initio molecular dynamics
      J. Chem. Phys. 134 (2011) 174107
    2. M. Böckmann, D. Marx, C. Peter, L. Delle Site, K. Kremer, and N.L. Doltsinis
      Multiscale Modelling of Mesoscopic Phenomena triggered by Quantum Events: Light-Driven Azo-Materials and Beyond
      Phys. Chem. Chem. Phys. 13 (2011) 7604
    3. A. Dieckmann, S. Beniken, C.D. Lorenz, N.L. Doltsinis, and G. von Kiedrowski
      Elucidating the Origin of Diastereoselectivity in a Self-Replicating System: Selfishness vs. Altruism
      Chem. Eur. J. 17 (2011) 468
    4. M. Burchard, W.V. Maresch, T. Fockenberg, N.L. Doltsinis, and W.A. Adeagbo
      Modelling high-pressure aqueos fluids in the system CaO-SiO2-H2O: A comprehensive semi-empirical thermodynamic formalism
      Eur. J. Min. 23 (2011) 409
  • 2010

    1. A. Dieckmann, S. Beniken, C.D. Lorenz, N.L. Doltsinis, and G. von Kiedrowski
      Unravelling a Fulvene Based Replicator: Experiment and Theory in Interplay
      J. Stat. Chem. 1 (2010) 10
    2. R. Turansky, M. Konopka, N.L. Doltsinis, I. Stich, and D. Marx
      Switching of functionalized azobenzene suspended between gold tips by mechanochemical, photochemical, and opto-mechanical means
      Phys. Chem. Chem. Phys. 12 (2010) 13922
    3. M. Böckmann, N.L. Doltsinis, and D. Marx
      Unravelling a Chemically Enhanced Photoswitch: Bridged Azobenzene
      Angew. Chem. Int. Ed. 49 (2010) 3382
    4. H. Nieber, A. Hellweg, and N.L. Doltsinis
      Recyclization rate of a photocleaved peptide from multiscale simulation
      J. Am. Chem. Soc. 132 (2010) 1778
    5. F. Ferreira da Silva, S. Denifl, T.D. Märk, N.L. Doltsinis, A.M. Ellis, and P. Scheier
      Electron Attachment to Formamide Clusters in Helium Nanodroplets
      J. Phys. Chem. A 114 (2010) 1633
    6. M. Gring, S. Gerlich, S. Eibenberger, S. Nimmrichter, T. Barrada, H. Ulbricht, M. Arndt, M. Müri, M. Mayor, M. Böckmann, and N.L. Doltsinis
      Influence of conformational molecular dynamics on matter wave interferometry
      Phys. Rev. A 81 (2010) 031604
    7. M. Böckmann, N.L. Doltsinis, and D. Marx
      Nonadiabatic hybrid quantum and molecular mechanical simulations of azobenzene photoswitching in bulk liquid environment
      J. Phys. Chem. A 114 (2010) 745
  • 2009 - 1997

    1. P. Rodziewicz and N.L. Doltsinis
      Formic acid dimerization: evidence for species diversity from first principles simulations
      J. Phys. Chem. A 113 (2009) 6266
    2. R. Turansky, M. Konopka, N.L. Doltsinis, I. Stich, and D. Marx
      Optical, Mechanical, and Opto-Mechanical Switching of Anchored Dithioazobenzene Bridges
      Chem. Phys. Chem. 11 (2010) 345
    3. M. Böckmann, N.L. Doltsinis, and D. Marx
      On the Workings of Azobenzene Photoswitches in Bulk Materials
      Phys. Rev. E 78 (2008) 036101
    4. D. Kadzimirsz, D. Kramer, L. Sripanom, I.M. Oppel, P. Rodziewicz, N.L. Doltsinis, and G. Dyker
      A Domino Annulation Reaction under Willgerodt-Kindler Conditions
      J. Org. Chem. 73 (2008) 4644
    5. W.A. Adeagbo, N.L. Doltsinis, K. Klevakina, and J. Renner
      Transport Processes at a-quartz-water interfaces: Insights from First principles molecular dynamics simulations
      Chem. Phys. Chem. 9 (2008) 994
    6. E.C. Beret, R.R. Pappalardo, N.L. Doltsinis, D. Marx, and E. Sánchez-Marcos
      Aqueos Pd(II) and Pt(II): 'Anionic Hydration' Revealed by Car-Parrinello Simulation
      Chem. Phys. Chem. 9 (2008) 237
    7. C. Burisch. P.R.L. Markwick, N.L. Doltsinis, and J. Schlitter
      The 'dynamic distance' reaction coordinate for competing bonds: applications in classical and ab initio simulations
      J. Chem. Theory Comput. 4 (2008) 164
    8. H. Nieber and N.L. Doltsinis
      Elucidating ultrafast nonradiative decay of photoexcited uracil in aqueous solution by ab initio molecular dynamics
      Chem. Phys. 347 (2008) 405
    9. A. Mardyukov, E. Sanchez-Garcia, P. Rodziewicz, N.L. Doltsinis, and W. Sander
      Formamide dimers: a computational and matrix isolation study
      J. Phys. Chem. A 111 (2007) 10552
    10. P. Rodziewicz and N.L. Doltsinis
      Ab Initio Molecular Dynamics Free-Energy Study of Microhydration Effects on the Neutral-Zwitterion Equilibrium of Phenylalanine
      Chem. Phys. Chem. 8 (2007) 1959
    11. P.R.L. Markwick and N.L. Doltsinis
      Ultrafast repair of irradiated DNA: Nonadiabatic ab initio simulations of the GC photocycle
      J. Chem. Phys. 126 (2007) 175102
    12. S. Deachapunya, A. Stefanov, M. Berninger, H. Ulbricht, E. Reiger, N.L. Doltsinis, and M. Arndt
      Thermal and electrical properties of porthyrin derivatives and their relevance for molecule interferometry
      J. Chem. Phys. 126 (2007) 164304
    13. M. Böckmann, C. Peter, L. Delle Site, N.L. Doltsinis, K. Kremer, and D. Marx
      A classical atomistic force field for azobenzene compounds adapted for QM/MM simulations with applications to liquids and liquid crystals
      J. Chem. Theory Comput. 3 (2007) 1789
    14. P.R.L. Markwick, N.L. Doltsinis, and J. Schlitter
      Probing Irradiation Induced DNA Damage Mechanisms using Excited State Car-Parrinello Molecular Dynamics
      J. Chem Phys. 126 (2007) 045104
    15. N.L. Doltsinis, M. Burchard, W.V. Maresch, A.D. Boese and T. Fockenberg
      Ab initio molecular dynamics study of dissolved SiO2 in supercritical water
      J. Theor. Comp. Chem. 6 (2007) 49
    16. N.A. Besley and N.L. Doltsinis
      Ab Initio Finite Temperature Electronic Absorption Spectrum of Formamide
      J. Chem. Theory Comput. 2 (2006) 1598
    17. J.R. Asher, N.L. Doltsinis, and M. Kaupp
      Extended Car-Parrinello molecular dynamics and electronic g-tensors study of benzosemiquinone radical anion
      Magn. Reson. Chem. 43 (2005) S237
    18. N.L. Doltsinis and D.S. Kosov
      Plane wave/pseudopotential implementation of excited state gradients in density functional linear response theory: a new route via implicit differentiation
      J. Chem. Phys. 122 (2005) 144101
    19. H. Langer, N.L. Doltsinis, and D. Marx
      Excited state dynamics and coupled proton-electron transfer of guanine: from the gas phase via microsolvation to aqueous solution
      Chem. Phys. Chem. 6 (2005) 1734
    20. P.R.L. Markwick, N.L. Doltsinis, and D. Marx
      Targeted Car-Parrinello Molecular Dynamics: Elucidating Double Proton Transfer in Formic Acid Dimer
      J. Chem. Phy. 122 (2005) 054112
    21. N.L. Doltsinis and K. Fink
      Comment on "Excitations in photoactive molecules from quantum Monte Carlo" [J. Chem. Phys. 121 (2004) 5836]
      J. Chem. Phys. 122 (2005) 087101
    22. T.V. Gerya, W.V. Maresch, M. Burchard, V. Zakhartchouk, N.L. Doltsinis, and T. Fockenberger
      Thermodynamic modeling of quartz solubility and speciation of silica in aqueous fluid up to 1300 °C and 20 kbar based on the chain reaction formalism
      Eur. J. Mineral. 17 ( 2005) 269
    23. N.L. Doltsinis
      Ab initio surface hopping study of internal conversion of uridine
      Faraday Disc. 127 (2004) 231
    24. J.R. Asher, N.L. Doltsinis, and M. Kaupp
      Ab initio molecular dynamics simulations and g-tensor calculations of aqueous benzosemiquinone: effects of regular "T-stacked" hydrogen bonds
      J. Am. Chem. Soc. 126 (2004) 9854
    25. H. Langer and. N.L. Doltsinis
      Nonradiative decay of photoexcited methylated guanine
      Phys. Chem. Chem. Phys. 6 (2004) 2742
    26. N.L. Doltsinis
      Excited state proton transfer and internal conversion in o-hydroxybenzaldehyde: new sights from nonadiabatic ab initio molecular dynamics
      Mol. Phys. 102 (2004) 499
    27. H. Langer and N.L. Doltsinis
      Selective photostabilisation of guanine by methylation
      Phys. Chem. Chem. Phys. 5 (2003) 4516
    28. N.L. Doltsinis and M. Sprik
      Theoretical pKa estimates for solvated P(OH)5 from coordination constrained Car-Parrinello molecular dynamics
      Phys. Chem. Chem. Phys. 5 (2003) 2612
    29. H. Langer and N.L. Doltsinis
      Excited state tautomerism of the DNA base guanine: a restricted open-shell Kohn-Sham study
      J. Chem. Phys. 118 (2003) 5400
    30. J.E. Davies, N.L. Doltsinis, A.J. Kirby, C.D. Roussev, and M. Sprik
      Estimating pKa's for Pentaoxyphosphoranes
      J. Am. Chem. Soc. 124 (2002) 6594
    31. N.L. Doltsinis and D. Marx
      Nonadiabatic Car-Parrinello Molecular Dynamics
      Phys. Rev. Lett. 88 (2002) 166402
    32. N.L. Doltsinis and M. Sprik
      Electronic excitation spectra from time-dependent density functional response theory using plane wave methods
      Chem. Phys. Lett. 330 (2000) 563
    33. N.L. Doltsinis and P.J. Knowles
      Theoretical photoabsorption spectra of Ar+n clusters
      Chem. Phys. Lett. 325 (2000) 648
    34. A.D. Boese, N.L. Doltsinis, N.C. Handy, and M. Sprik
      New Generalised gradient approximation functionals
      J. Chem. Phys. 112 (2000) 1670
    35. N.L. Doltsinis
      Semiempirical calculations on the photoabsorption spectra of Xe+n
      Mol. Phys. 97 (1999) 847
    36. N.L. Doltsinis and P.J. Knowles
      Theoretical photoabsorption spectrum of Ar3+
      Chem. Phys. Lett. 301 (1999) 241
    37. N.L. Doltsinis, P.J. Knowles and F.Y. Naumkin
      Induced dipole-induced dipole interactions in Ar+n clusters
      Mol. Phys. 96 (1999) 749
    38. N.L. Doltsinis and P.J. Knowles
      Accurate diatomics-in-molecules calculations on Ar+n clusters
      Mol. Phys. 94 (1998) 981
    39. N.L. Doltsinis and P.J. Knowles
      Theoretical determination of the heat of formation of methylene
      J. Chem. Soc. 93 (1997) 2025

Book chapters / Review articles

  1. N.L. Doltsinis
    Simulating light-induced processes in soft matter
    in Hierarchical Methods for Dynamics in Complex Molecular Systems, edited by G. Gompper, J. Grotendorst, D. Marx, and G. Sutmann (IAS, FZ Jülich, 2012)
  2. C. Lorenz and N. L. Doltsinis
    Molecular Dynamics Simulation: from ’Ab Initio’ to ’Coarse Grained’
    in Handbook of Computational Chemistry, edited by J. Leszczynski (Springer, 2012)
  3. N. L. Doltsinis, P.R.L. Markwick, H. Nieber, and H. Langer
    Ultrafast radiationless decay in Nucleic Acids: Insights From Nonadiabatic Ab Initio Molecular Dynamics
    in Radiation Induced Molecular Phenomena in Nucleic Acid, edited by M. K. Shukla and J. Leszczynski under the book series Challenges and Advances in Computational Chemistry and Physics edited by J. Leszczynski (Springer, Netherlands, 2008)
  4. N.L. Doltsinis
    Molecular dynamics beyond the Born-Oppenheimer approximation: mixed quantum-classical approaches
    in Computational Nanoscience: Do it yourself!, edited by S. Blügel, J. Grotendorst and D. Marx (NIC, FZ Jülich, 2006)
  5. N.L. Doltsinis
    Free energy and rare events in molecular dynamics
    in Computational Nanoscience: Do it yourself!, edited by S. Blügel, J. Grotendorst and D. Marx (NIC, FZ Jülich, 2006)
  6. N.L. Doltsinis
    Time-dependent density functional theory
    in Computational Nanoscience: Do it yourself!, edited by S. Blügel, J. Grotendorst and D. Marx (NIC, FZ Jülich, 2006)
  7. N.L. Doltsinis and D. Marx
    First Principles Molecular Dynamics Involving Excited States and Nonadiabatic Transitions
    J. Theor. Comp. Chem. 1 (2002) 319–349
  8. N.L. Doltsinis
    Nonadiabatic Dynamics: Mean-Field and Surface Hopping
    in Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithms, edited by J. Grotendorst, D. Marx, and A. Muramatsu (NIC, FZ Jülich, 2002)


Book reviews

  1. N.L. Doltsinis
    Fundamentals of Quantum Chemistry
    Angew. Chem. Int. Ed. 41, (2002) 1968; Angew. Chem. 114 (2002) 2061


Popular Science articles

  1. N.L. Doltsinis, W. Sander und D. Marx
    Photochemische Reaktionen im Virtuellen Labor: vom Lichtblitz zum Lichtblick
    ChemieRUBIN (2003) 33


Conference Proceedings

  1. M. Konopka, R. Turansky, N.L. Doltsinis, D. Marx, and I. Stich
    Azobenzene-Metal Junction as aMechanically and Opto-Mechanically Driven Switch
    High Performance Computing in Science and Engineering ’08, (2009) 95–108
  2. M. Konopka, R. Turansky, N.L. Doltsinis, D. Marx, and I. Stich
    Organometallic Nanojunctions Probed by Different Chemistries: Thermo-, Photo-, and Mechano-Chemistry
    Advances in Solid State Physics, 48 (2009) 219–235
  3. M. Burchard, W. V. Maresch∗, N.L. Doltsinis, T. Fockenberg, and W. A. Adeagbo
    A complete thermodynamic formalism for high-pressure aqueous silicate solutions in the model system CaO-SiO2-H2O
    Geochimica et Cosmochimica Acta, 72 (2008) A119 Suppl. S1
  4. W. A. Adeagbo and N.L. Doltsinis
    Ab initio molecular dynamics study of Ca2+ in water: Speciation as a function of P, T and pH
    Geochimica et Cosmochimica Acta, 71 (2007) A6 Suppl. S
  5. N.L. Doltsinis, W. V. Maresch, M. Burchard, and T. Fockenberg
    Dissolved quartz in supercritical water: Insights from ab initio molecular dynamics simulations
    Geochimica et Cosmochimica Acta, 71 (2007) A230 Suppl. S
  6. H. Langer, N.L. Doltsinis, and D. Marx
    Nonadiabatic Car-Parrinello Molecular Dynamics Study of the Tautomerism of DNA Bases
    NIC Symposium 2004, edited by D. Wolf, G. Münster, and M. Kremer (NIC, FZ Jülich, 2004)