Publikationen der AG Doltsinis

  • 2024 - 2020




    1. T. Reichenauer, M. Böckmann, K. Ziegler, V. Kumar, B.J. Ravoo, N.L. Doltsinis, S. Schlücker
      Photoswitching of arylazopyrazoles upon S1 (nπ*) excitation studied by transient absorption and ab-initio molecular dynamics
      ChemRxiv 2023-x3w8t
    2. M.E. Gutierrez Suburu, M. Blanke, A. Hepp, O. Maus, D. Schwab, N.L. Doltsinis, W.G. Zeier, M. Giese, J. Voskuhl, C.A. Strassert
      Pt(II) Complexes with Tetradentate C^N*N^C Luminophores: From Supramolecular Interactions to Temperature-Sensing Materials with Memory and Optical Readouts
      Molecules 28, 7353 (2023)
    3. J. Ren, M. Koy, H. Osthues, B. Schulze Lammers, C. Gutheil, M. Nyenhuis, Q. Zheng, Y. Xiao, L. Huang, A. Nalop, Q. Dai, H.-J. Gao, H. Mönig, N.L. Doltsinis, H. Fuchs, and F. Glorius
      On-surface synthesis of ballbot-type N-heterocyclic carbene polymers
      Nat. Chem. 15, 1737-1744 (2023)
    4. T.C. Hung, Y. Godinez-Loyola, M. Steinbrecher, B. Kiraly, A.A. Khajetoorians, N.L. Doltsinis, C.A. Strassert, D. Wegner
      Activating the fluorescence of a Ni(II) complex by energy transfer
    5. C. Förster, H. Osthues, D. Schwab, N.L. Doltsinis, K. Heinze
      Quantum Chemical Study of the Pressure-dependent Phosphorescence of [Cr(ddpd)2]3+ in the Solid State
      ChemPhysChem 24, e202300165 (2023)
    6. I.F. de Vries, H. Osthues, N.L. Doltsinis
      Thermal conductivity across transition metal dichalcogenide bilayers
      iScience 26, 106447 (2023)
    7. M. Merkel, A. Elizabetz, M. Böckmann, H. Mönig, C. Denz, N.L. Doltsinis
      Understanding the formation of surface relief gratings in azopolymers: A combined molecular dynamics and experimental study
      J. Chem. Phys. 158, 104905 (2023)
    8. T. Theiss, S. Buss, I. Maisuls, R. López-Arteaga, D. Brünink, J. Kösters, A. Hepp, N.L. Doltsinis, E.A. Weiss, and C.A. Strassert
      Room-Temperature Phosphorescence from Pd(II) and Pt(II) Complexes as Supramolecular Luminophores: The Role of Self-Assembly, Metal-Metal Interactions, Spin-Orbit Coupling, and Ligand-Field Splitting
      J. Am. Chem. Soc. 145 (7), 3937-3951 (2023)


    1. H. Osthues, N.L. Doltsinis
      ReaxFF-based nonadiabatic dynamics method for azobenzene derivatives
      J. Chem. Phys. 157, 244101 (2022)
    2. J. Friedel, M. Krause, R. Jordan, I. Maisuls, D. Brünink, D. Schwab, N.L. Doltsinis, C.A. Strassert, A. Klein
      Triplet emitting C^N^C cyclometalated dibenzo[c,h]acridine Pt(II) complexes
      Molecules 27, 8054 (2022)
    3. M. Krause, J. Friedel, S. Buss, D. Brünink, A. Berger, C.A. Strassert, N.L. Doltsinis, A. Klein
      Isoelectronic Pt(II) complexes of cyclometalating C^N^N ligands with phenyl/(benzo)thiophenyl and pyridyl/(benzo)thiazolyl moieties
      Dalton Trans., 2022, 51, 16181-16194
    4. N.L. Gulay, H. Osthues, S. Amirjalayer, N.L. Doltsinis, M.K. Reimann, Y.M. Kalychak, R. Pöttgen
      bcc Superstructures: RE2RuIn with RE = Sc, Y, Dy-Tm and Lu
      Dalton Trans., 2022, 51, 14156-14164
    5. M. Korff, T.O. Paulisch, F. Glorius, N.L. Doltsinis, B. Wünsch
      Photocatalytic Isomerization of (E)-Anethole to (Z)-Anethole
      Molecules 27, 5342 (2022)
    6. M. Nyenhuis, I. Schönrath, P.N. Kamzeeva, T.S. Zatsepin, J. Müller, N.L. Doltsinis, A.V. Aralov
      Benzothiazole-substituted 1,3‑diaza‑2‑oxophenoxazine as a luminescent nucleobase surrogate for silver(I)-mediated base pairing
      Dalton Trans., 2022, 51, 13386-13395
    7. J. Rickhoff, N.B. Arndt, M. Böckmann, N.L. Doltsinis, B.J. Ravoo, L. Kortekaas
      Reversible, red-shifted photoisomerization in protonated azobenzenes
      J. Org. Chem. 87 (16), 10605 (2022)
    8. Z. Wang, M. Das, C. Gutheil, H. Osthues, F. Strieth-Kalthoff, A. Timmer, N.L. Doltsinis, W. Wang, L. Chi, F. Glorius
      Surface Modification with a Fluorinated N-Heterocyclic Carbene on Au: Effect on Contact Resistance in Organic Field Effect Transistors
      J. Mater. Chem. C 10, 8589 (2022)
    9. S. Cembellin, I. Maisuls, C.G. Daniliuc, H. Osthues, N.L. Doltsinis, C.A. Strassert, F. Glorius
      One-step synthesis of indolizino[3,4,5-ab]isoindoles by manganese(i)-catalyzed C-H activation: structural studies and photophysical properties
      Org. Biomol. Chem. 20, 796 (2022)
    10. N. Arndt, F. Schlüter, M. Böckmann, T. Adolphs, H. Arlinghaus, N.L. Doltsinis, B.J. Ravoo
      Self-Assembled Monolayers of Arylazopyrazoles on Glass and Silicon Oxide: Photoisomerization and Photoresponsive Wettability
      Langmuir 38 (2), 735 (2022)
    11. R. von der Stück, M. Krause, D. Brünink, S. Buss, N.L. Doltsinis, C.A. Stassert, A. Klein
      Luminescent Pd(II) Complexes with Tridentate -C^N^N Aryl-pyridine-(benzo)thiazole Ligands
      Z. Anorg. Allg. Chem. 648, e202100278 (2022)


    1. J. Bachmann, N.L. Doltsinis
      Adaptive partitioning molecular dynamics using an extended Hamiltonian approach
      J. Chem. Phys. 155, 144104 (2021)
    2. L. Kortekaas, J. Simke, N.B. Arndt, M. Böckmann, N.L. Doltsinis, B.J. Ravoo
      Acid-catalyzed liquid-to-solid transitioning of arylazoisoxazole photoswitches
      Chem. Sci. 12, 11338 (2021)
    3. T. Koch, J. Bachmann, T. Lettmann, N.L. Doltsinis
      Multiscale modelling of charge transport in P3HT:DIPBI bulk heterojunction organic solar cells
      Phys. Chem. Chem. Phys. 23, 12233 (2021)
    4. I. Maisuls, C. Wang, M.E. Gutierrez Suburu, S. Wilde, C.-G. Daniliuc, D. Brünink, N.L. Doltsinis, S. Ostendorp, G. Wilde, J. Kösters, U. Resch-Genger, C.A. Strassert
      Ligand-controlled and nanoconfinement-boosted luminescence employing Pt(II) and Pd(II) complexes: from color-tunable aggregation-enhanced dual emitters towards self-referenced oxygen reporters
      Chem. Sci. 12, 3270 (2021)
    5. C. Paulsen, C. Benndorf, D. Günther, O. Oeckler, H. Osthues, N.L. Doltsinis, V. Galéa-Clolus, P. Clolus and R. Pöttgen
      Linarite from Cap Garonne
      Z. Naturforsch. B 76 (10-12), 577 (2021)
    6. H. Osthues, C. Schwermann, J.A. Preuß, T. Deilmann, R. Bratschitsch, M. Rohlfing, and N.L. Doltsinis
      Covalent photofunctionalization and electronic repair of 2H-MoS2 via nitrogen incorporation
      Phys. Chem. Chem. Phys. 23, 18517 (2021)


    1. C. Schwermann, N.L. Doltsinis
      Exciton Transfer Free Energy from Car-Parrinello Molecular Dynamics
      Phys. Chem. Chem. Phys. 22 (2020) 10526-10535
    2. D.T. Nguyen, M. Freitag, C. Gutheil, K. Sotthewes, B.J. Tyler, M. Böckmann, M. Das, F. Schlüter, N.L. Doltsinis, H.F. Arlinghaus, B.J. Ravoo, F. Glorius
      An Arylazopyrazole‐Based N‐Heterocyclic Carbene as a Photoswitch on Gold Surfaces: Light‐Switchable Wettability, Work Function, and Conductance
      Angew. Chem. Int. Ed. 59 (2020) 13651-13656
    3. J. Keuter, C. Schwermann, A. Hepp, K. Bergander, J. Droste, M.R. Hansen, N.L. Doltsinis, C. Mück-Lichtenfeld, F. Lips
      A highly unsaturated six-vertex amido-substituted silicon cluster
      Chem. Sci. 11 (2020) 5895-5901
    4. M. Neugebauer, S. Schmitz, D. Brünink, N.L. Doltsinis, and A. Klein
      Dynamics of the efficient cyclometalation of the undercoordinated organoplatinum complex [Pt(COD)neoPh]+ (neoPh=2-methyl-2-phenypropyl)
      New J. Chem. 44, 19238 (2020)
    5. J. Bachmann, I. Schönrath, J. Müller, and N.L. Doltsinis
      Dynamic Structure and Stability of DNA Duplexes Bearing a Dinuclear Hg(II)-Mediated Base Pair
      Molecules 25, 4942 (2020)
    6. M. Krause, R. von der Stück, D. Brünink, S. Buss, N.L. Doltsinis, C.A. Strassert, and A. Klein
      Platinum and Palladium Complexes of Tridentate -C^N^N (Phen-ide)-pyridine-thiazol Ligands - A case study involving spectroelectrochemistry, photoluminescence spectroscopy and TD-DFT calculations
      Inorganica Chimica Acta 518, 2020, 120093
    7. M. Cnudde, D. Brünink, N.L. Doltsinis, and C.A. Strassert
      Tetradentate N^N°N^N-type luminophores for Pt(II) complexes: Synthesis, photophysical and quantum-chemical investigation
      Inorganica Chimica Acta 518, 2020, 120090
    8. C. Schwermann, S. Linden, N.L. Doltsinis, and H. Zacharias
      On-Surface Chemistry Induced by Long-Lived Excitons: (NO)2 Dissociation on C60
      J. Phys. Chem. Lett. 11, 5490 (2020)
    9. J. Ren, M. Freitag, C. Schwermann, A. Bakker, S. Amirjalayer, A. Rühling, H.-Y. Gao, N.L. Doltsinis, F. Glorius, and H. Fuchs
      A Unidirectional Surface-Anchored N-Heterocyclic Carbene Rotor
      ACS Nano Lett. 20, 5922 (2020)
    10. D. Nguyen, M. Freitag, C. Gutheil, K. Sotthewes, B.J. Tyler, M. Böckmann, M. Das, F. Schlüter, N.L. Doltsinis, H.F. Arlinghaus, B.J. Ravoo, and F. Glorius
      Ein auf Arylazopyrazol basierendes N‐heterocyclisches Carben als Photoschalter auf Goldoberflächen: Lichtschaltbare Benetzbarkeit, Austrittsarbeit und Leitwert
      Angew. Chemie 132, 13754 (2020)
    11. B. Liu, M. Böckmann, W. Jiang, N.L. Doltsinis, and Z. Wang
      Perylene Diimide-Embedded Double [8]Helicenes
      J. Am. Chem. Soc. 142, 7092 (2020)
    12. S. Garbe, M. Krause, A. Klimpel, I. Neundorf, P. Lippmann, I. Ott, D. Brünink, C.A. Strassert, N.L. Doltsinis, and A. Klein
      Cyclometalated Pt Complexes of CNC Pincer Ligands: Luminescence and Cytotoxic Evaluation
      ACS Organometallics 39, 746 (2020)
    13. S. Riebe, C. Wölper, J. Balszuweit, M. Hayduk, M.E. Gutierrez Suburu, C.A. Strassert, N.L. Doltsinis, and J. Voskuhl
      Understanding the Role of Chalcogens in Ether-Based Luminophores with Aggregation-Induced Fluorescence and Phosphorescence
      Chem. Photo Chem. 4, 398 (2020)
    14. Z. Ma, T. Winands, N. Liang, D. Meng, W. Jiang, N.L. Doltsinis, Z. Wang
      A C2-symmetric triple [5]helicene based on N-annulated triperylene hexaimide for chiroptical electronics
      Science China Chemistry 63, 208-214 (2020)
  • 2019 - 2010


    1. J. Ren, M. Cnudde, D. Brünink, S. Buss, C.G. Daniliuc, L. Liu, H. Fuchs, C.A. Strassert, H.-Y. Gao, N.L. Doltsinis
      On-Surface Reactive Planarization of Pt(II) Complexes
      Angew. Chem. Int. Ed. 58 (2019), 15396-15400
    2. J. Ren, M. Cnudde, D. Brünink, S. Buss, C.G. Daniliuc, L. Liu, H. Fuchs, C.A. Strassert, H.-Y. Gao, N.L. Doltsinis
      Reaktive Oberflächenplanarisierung von Pt(II)-Komplexen
      Angew. Chem. 131 (2019) 15542-15546
    3. N. Sandmann, J. Bachmann, A. Hepp, N.L. Doltsinis, J. Müller
      Copper(II)-mediated base pairing involving the artificial nucleobase 3H-imidazo-[4,5-f]quinolin-5-ol
      Dalton Trans. 48 (2019) 10505-10515
    4. G. Liu, T. Koch, Y. Li, N.L. Doltsinis, Z. Wang
      Nanographene Imides Featuring Dual-Core Sixfold [5]Helicenes
      Angew. Chem. 58 (2019), 178-183


    1. M. Neugebauer, S. Schmitz, M. Krause, N.L. Doltsinis, A. Klein
      Reactions of the organoplatinum complex [Pt(cod)(neoSi)Cl] (neoSi=trimethylsilymethyl) with the non-coordinating anions SbF6- and BPh4-
      Open Chem. 16 (2018) 1214-1226
    2. S. Wilde, L. Stegemerten, C.G. Daniliuc, T. Koch, N.L. Doltsinis, and C. Strassert
      Studie über den Einfluss des Fluorierungsgrades an einem tetradentaten C^N*N^C-Luminophor auf die photophysikalischen Eigenschaften seiner Platin(II)-Komplexe und deren Aggregation
      Z. Naturforsch. 73 (2018) 849-863
    3. X. Cui, T. Winands, T. Koch, Y. Li, L. Zhang, N.L. Doltsinis, Z. Wang
      Hexacene Diimides
      J. Am. Chem. Soc., 140 (2018) 12175-12180
    4. T. Koch, C. Höppener, N.L. Doltsinis
      Conformation-dependent phosphorescence emission of individual mononuclear Ruthenium-(II)-bis-terpyridine complexes
      Phys. Chem. Chem. Phys., 20 (2018) 24921-24926
    5. S. Wilde, D. Gonzales-Abradelo, G.G. Daniliuc, M. Böckmann, N.L. Doltsinis, C.A. Strassert
      Fluorination-controlled Aggregation and Intermolecular Interactions in Pt(II) Complexes with Tetradentate Luminophores
      Isr. J. Chem., 58 (2018) 932-943
    6. S. Wilde, D. Ma, T. Koch, A. Bakker, D. Gonzales-Abradelo, L. Stegemann, C.G. Daniliuc, H. Fuchs, H. Gao, N.L. Doltsinis, L. Duan, C.A. Strassert
      Toward Tunable Electroluminescent Devices by Correlating Function and Submolecular Structure in 3D Crystals, 2D-Confined Monolayers, and Dimers
      ACS Apl. Mater. Interfaces, 10 (2018) 22460-22473
    7. L. Stricker, M. Böckmann, T.M. Kirse, N.L. Doltsinis, B.J. Ravoo
      Arylazopyrazole Photoswitches in Aqueous Solution: Substituent Effects, Photophysical Properties, and Host-Guest Chemistry
      Chem. Eur. J., 24 (2018) 8639-8647
    8. C. Schwermann, T. Stiehn, P. Tonndorf, R. Schneider, R. Schmidt, J. Kern, S. Michaelis de Vasconcellos, R. Bratschitsch, N.L. Doltsinis
      Incorporation of oxygen atoms as a mechanism for photoluminescence enhancement of chemically treated MoS2
      Phys. Chem. Chem. Phys. 20 (2018) 16918-16923


    1. W. Fan, T. Winands, N.L. Doltsinis, Y. Li, Z. Wang
      Decatwistacene with a 170° Torsion
      Angew. Chem. Int. Ed., 56 (2017) 15373-153377
    2. J.B. Ernst, C. Schwermann, G. Yokota, M. Tada, S. Muratsugu, N.L. Doltsinis, F. Glorius
      Molecular Adsorbates Switch on Heterogeneous Catalysis: Induction of Reactivity by N-Heterocyclic Carbenes
      J. Am. Chem. Soc. 139, 9144 (2017)
    3. 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., 23 (2017) 6190-6197
    4. 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)
    5. 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


    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 (2017)
    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


    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


    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


    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


    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


    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


    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 - 2000


    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 (2009) 345


    1. E.C. Beret, J.M. Martinez, R.R. Pappalardo, E. Sánchez-Marcos, N.L. Doltsinis, and D. Marx
      Explaining Asymmetric Solvation of Pt(II) versus Pd(II) in Aqueous Solution Revealed by Ab Initio Molecular Dynamics Simulation
      J. Chem. Theory Comput., 4 (2008) 2108-2121
    2. M. Böckmann, N.L. Doltsinis, and D. Marx
      On the Workings of Azobenzene Photoswitches in Bulk Materials
      Phys. Rev. E 78 (2008) 036101
    3. 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
    4. 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
    5. 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
    6. 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
    7. 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


    1. 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
    2. 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
    3. 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
    4. 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
    5. 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
    6. 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
    7. 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


    1. N.A. Besley and N.L. Doltsinis
      Ab Initio Finite Temperature Electronic Absorption Spectrum of Formamide
      J. Chem. Theory Comput. 2 (2006) 1598


    1. 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
    2. 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
    3. 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
    4. 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
    5. 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
    6. 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


    1. N.L. Doltsinis
      Ab initio surface hopping study of internal conversion of uridine
      Faraday Disc. 127 (2004) 231
    2. 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
    3. H. Langer and. N.L. Doltsinis
      Nonradiative decay of photoexcited methylated guanine
      Phys. Chem. Chem. Phys. 6 (2004) 2742
    4. 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


    1. H. Langer and N.L. Doltsinis
      Selective photostabilisation of guanine by methylation
      Phys. Chem. Chem. Phys. 5 (2003) 4516
    2. 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
    3. 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


    1. 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
    2. N.L. Doltsinis and D. Marx
      Nonadiabatic Car-Parrinello Molecular Dynamics
      Phys. Rev. Lett. 88 (2002) 166402


    1. 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
    2. N.L. Doltsinis and P.J. Knowles
      Theoretical photoabsorption spectra of Ar+n clusters
      Chem. Phys. Lett. 325 (2000) 648
    3. A.D. Boese, N.L. Doltsinis, N.C. Handy, and M. Sprik
      New Generalised gradient approximation functionals
      J. Chem. Phys. 112 (2000) 1670
  • 1999 -1997


    1. N.L. Doltsinis
      Semiempirical calculations on the photoabsorption spectra of Xe+n
      Mol. Phys. 97 (1999) 847
    2. N.L. Doltsinis and P.J. Knowles
      Theoretical photoabsorption spectrum of Ar3+
      Chem. Phys. Lett. 301 (1999) 241
    3. N.L. Doltsinis, P.J. Knowles and F.Y. Naumkin
      Induced dipole-induced dipole interactions in Ar+n clusters
      Mol. Phys. 96 (1999) 749


    1. N.L. Doltsinis and P.J. Knowles
      Accurate diatomics-in-molecules calculations on Ar+n clusters
      Mol. Phys. 94 (1998) 981


    1. 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, J. Bachmann, T. Koch, C. Schwermann, T. Winands
    Trendbericht Theoretische Chemie 2017: Optimierung organischer Solarzellen mit Multiskalensimulationen
    Nachrichten aus der Chemie, 66 (2018) 320-324
  2. N.L. Doltsinis
    Time-dependent Density Functional Theory
    in Many-Electron Approaches in Physics, Chemistry and Mathematics, edited by V. Bach and L. Delle Site in the series Mathematical Physics Studies (Springer, 2014)
  3. 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)
  4. 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)
  5. 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)
  6. 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)
  7. 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)
  8. 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)
  9. N.L. Doltsinis and D. Marx
    First Principles Molecular Dynamics Involving Excited States and Nonadiabatic Transitions
    J. Theor. Comp. Chem. 1 (2002) 319–349
  10. 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)