Prof. Dr. Nikos Doltsinis
Professur für Festkörpertheorie (Prof. Doltsinis)
Wilhelm-Klemm-Str. 10
Further Affiliations at the University of Münster
Projects
In Process
- BACCARA – International Graduate School of Battery Chemistry, Characterization, Analysis, Recycling and Application ( – )
Individual Granted Project: Federal Ministry of Culture and Science of the Federal State of North Rhine-Westphalia, PowerCo SE - InterKI – Interdisziplinäres Lehrprogramm zu maschinellem Lernen und künstlicher Intelligenz ( – )
Individual Granted Project: Federal Ministry of Education and Research | Project Number: 16DHBKI049 - CRC 1459- A04: Developing tunable triplet emitters towards adaptive electroluminescent materials ( – )
Subproject in DFG-Joint Project Hosted at the University of Münster: DFG - Collaborative Research Centre | Project Number: SFB 1459/1, A04
Finished
- SPP 2102 - Subproject: Pushing the ligand field to the limit – Cyclometalated complexes of d8-configured metal ions as efficient triplet emitters ( – )
Subproject in DFG-Joint Project Hosted outside the University of Münster: DFG - Priority Programme | Project Number: DO 768/5-1; STR 1186/6-1 - CRC 858 - Synergetic Effects in Chemistry - From Additivity towards Cooperativity ( – )
Main DFG-Project Hosted at the University of Münster: DFG - Collaborative Research Centre | Project Number: SFB 858/3 - Multidimensionale photoresponsive Molekulararchitekturen für hochperformante Solarzellen ( – )
Individual Granted Project: DFG - Individual Grants Programme | Project Number: DE 486/22-1 | DO 768/4-1 - Bindung, Ladungstransfer und Aggegation lumineszenter Platin-Komplexe an metallischen Grenzflächen ( – )
Own Resources Project - SFB TRR 61 – CRC TRR 61 A06 - High performance organic solar cells with tailored light trapping structures ( – )
Subproject in DFG-Joint Project Hosted at the University of Münster: DFG - Collaborative Research Centre | Project Number: TRR 61/2 A06 - NAAIMD – Ab initio Molekulardynamik-Studien von nichtadiabatischen Prozessen in HPIP ( – )
Individual Granted Project: Alexander von Humboldt Foundation | Project Number: 3.5-INI/1122659 STP
- BACCARA – International Graduate School of Battery Chemistry, Characterization, Analysis, Recycling and Application ( – )
Research Articles (Journals)
- Gutheil, ., Roß, ., Amirjalayer, ., Mo, ., Schäfer, ., Doltsinis, ., Braunschweig, . and Glorius, ., . Tailored Monolayers of N-Heterocyclic Carbenes by Kinetic Control: ACS Nano, 18, pp. 3043–3052. doi: 10.1021/acsnano.3c08045.
- Merkel, M., Elizabeth, A., Böckmann, M., Mönig, H., Denz, C. and Doltsinis, N., . Understanding the formation of surface relief gratings in azopolymers: A combined molecular dynamics and experimental study: Journal of Chemical Physics, 158(10) doi: 10.1063/5.0136327.
- Merkel, M., Elizabeth, A., Böckmann, M., Mönig, Harry, Denz, C. and Doltsinis, N.L., . Understanding the formation of surface relief gratings in azopolymers: A combined molecular dynamics and experimental study: Journal of Chemical Physics, 158(10) doi: 10.1063/5.0136327.
- Korff, M., Paulisch, T.O., Glorius, F., Doltsinis, N.L. and Wünsch, B., . Photocatalytic isomerization of (E)-anethole to (Z)-anthole: Molecules, 27(16), Article 5342 doi: 10.3390/molecules27165342.
- Nyenhuis, ., Schönrath, ., Kamzeeva, ., Zatsepin, ., Müller, ., Doltsinis, . and Aralov, ., . Benzothiazole-substituted 1,3‑diaza‑2‑oxophenoxazine as a luminescent nucleobase surrogate for silver(I)-mediated base pairing: Dalton Transactions, 51, pp. 13386–13395. doi: 10.1039/d2dt01762h.
- Bachmann, ., Schönrath, ., Müller, . and Doltsinis, ., . Dynamic Structure and Stability of DNA Duplexes Bearing a Dinuclear Hg(II)-Mediated Base Pair: Molecules, 25, p. 4942. doi: 10.3390/molecules25214942.
- Liu, ., Koch, ., Li, ., Doltsinis, . and Wang, ., . Nanographene Imide Featuring Dual-Core Sixfold [5]Helicenes: Angewandte Chemie, 2019, 58, pp. 178–183. doi: 10.1002/anie.201810734.
- Sandmann, ., Bachmann, ., Hepp, ., Doltsinis, . and Müller, ., . Copper(II)-mediated base pairing involving the artificial nucleobase 3H-imidazo[4,5-f]quinolin-5-ol: Dalton Transactions, 48, pp. 10505–10515. doi: 10.1039/C9DT02043H.
- Koch, ., Höppener, . and Doltsinis, ., . Conformation-dependent phosphorescence emission of individual mononuclear ruthenium-(ii)–bis-terpyridine complexes: Physical Chemistry Chemical Physics, Issue 38, 2018(Issue 38, 2018) doi: 10.1039/C8CP04580A.
- Cui, ., Xiao, ., Winands, ., Koch, ., Li, ., Zhang, ., Doltsinis, . and Wang, ., . Hexacene Diimides: Journal of the American Chemical Society, 140, pp. 12175–12180. doi: 10.1021/jacs.8b07305.
- Neugebauer, ., Schmitz, ., Krause, ., Doltsinis, . and Klein, ., . Reactions of the organoplatinum complex [Pt(cod) (neoSi)Cl] (neoSi = trimethylsilylmethyl) with the non-coordinating anions SbF6– and BPh4–: Open Chemistry, 16 doi: 10.1515/chem-2018-0130.
- Cui, ., Xiao, ., Winands, ., Koch, ., Li, ., Zhang, ., Doltsinis, . and Wang, ., . Hexacene Diimides: Journal of the American Chemical Society, 140, pp. 12175–12180. doi: 10.1021/jacs.8b07305.
- Ernst, ., Schwermann, ., Yokota, ., Tada, ., Muratsugu, ., Doltsinis, . and Glorius, ., . Molecular Adsorbates Switch on Heterogeneous Catalysis: Induction of Reactivity by N-Heterocyclic Carbenes: Journal of the American Chemical Society, 139(27), pp. 9144–9147. doi: 10.1021/jacs.7b05112.
- Hebenbrock, ., Stegemann, ., Kösters, ., Doltsinis, .L., Müller, . and Strassert, .A., . Phosphorescent Pt(ii) complexes bearing a monoanionic C^N^N luminophore and tunable ancillary ligands: Dalton Transactions, 46(10), pp. 3160–3169. doi: 10.1039/C7DT00393E.
- Barton, ., Gao, ., Held, ., Studer, ., Fuchs, ., Doltsinis, . and Neugebauer, ., . Formation of Organometallic Intermediate States in On-Surface Ullmann Couplings: Chemistry - A European Journal, 23(25), pp. 6190–6197. doi: 10.1002/chem.201605802.
- G., W., A., R., S., A., M., K., B., E.J., C., R., H.-J., G., A., T., H.-Y., G., Doltsinis, L., ., F., G. and H., F., . Ballbot-type motion of N-heterocyclic carbenes on gold surfaces: Nature Chemistry, 9, pp. 152–156. doi: 10.1038/nchem.2622.
- Fan, W., Winands, T., Doltsinis, N., Li, Y. and Wang, Z., . A Decatwistacene with an Overall 170° Torsion: Angewandte Chemie International Edition, 56(48), pp. 15373–15377. doi: 10.1002/anie.201709342.
- Hebenbrock, ., Stegemann, ., Kösters, ., Doltsinis, .L., Müller, . and Strassert, .A., . Phosphorescent Pt(ii) complexes bearing a monoanionic C^N^N luminophore and tunable ancillary ligands: Dalton Transactions, 46(10), pp. 3160–3169. doi: 10.1039/C7DT00393E.
- Winands, ., Böckmann, ., Schemme, ., Ly, ., De Jong, ., Wang, ., Denz, ., Heuer, . and Doltsinis, ., . P3HT:DiPBI bulk heterojunction solar cells: Morphology and electronic structure probed by multiscale simulation and UV/vis spectroscopy: Physical Chemistry Chemical Physics, 18(8), pp. 6217–6227. doi: 10.1039/c5cp06704a.
- Winands, ., Böckmann, ., Schemme, ., Timmy, .P.-M., de Jong, ., Wang, ., Denz, ., Heuer, . and Doltsinis, ., . P3HT:DiPBI bulk heterojunction solar cells: morphology and electronic structure probed by multiscale simulation and UV/vis spectroscopy: Physical Chemistry Chemical Physics, 18 doi: 10.1039/C5CP06704A.
- Böckmann, . and Doltsinis, ., . Towards understanding photomigration: Insights from atomistic simulations of azopolymer films explicitly including light-induced isomerization dynamics: Journal of Chemical Physics, 145(15), p. 154701. doi: 10.1063/1.4964485.
- Stricker, ., Fritz, ., Peterlechner, ., Doltsinis, . and Ravoo, ., . Arylazopyrazoles as Light-Responsive Molecular Switches in Cyclodextrin-Based Supramolecular Systems: Journal of the American Chemical Society, 138(13), pp. 4547–4554. doi: 10.1021/jacs.6b00484.
- Winands, ., Böckmann, ., Schemme, ., Timmy, .P.-M., de Jong, ., Wang, ., Denz, ., Heuer, . and Doltsinis, ., . P3HT:DiPBI bulk heterojunction solar cells: morphology and electronic structure probed by multiscale simulation and UV/vis spectroscopy: Physical Chemistry Chemical Physics, 18 doi: 10.1039/C5CP06704A.
- Böckmann, ., Schemme, ., De Jong, ., Denz, ., Heuer, . and Doltsinis, ., . Structure of P3HT crystals, thin films, and solutions by UV/Vis spectral analysis: Physical Chemistry Chemical Physics, 17(43), pp. 28616–28625. doi: 10.1039/c5cp03665h.
- Böckmann, ., Doltsinis, . and 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: Journal of Chemical Theory and Computation, 11(6), pp. 2429–2439. doi: 10.1021/acs.jctc.5b00142.
- Matuschek, ., Eusterwiemann, ., Stegemann, ., Doerenkamp, ., Wibbeling , ., Daniliuc, .G., Doltsinis, .L., Strassert, .A., Eckert, . and A., S., . Profluorescent verdazyl radicals – synthesis and characterization: Chemical science, 6, pp. 4712–4716. doi: 10.1039/C5SC00724K.
- Böckmann, . and Doltsinis, .L., . Can excited electronic states of macromolecules with extendend pi-systems be reliably predicted? A Case Study on P3HT: Frontiers in Materials, 2, p. 25.
- Böckmann, ., Doltsinis, . and 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: Journal of Chemical Theory and Computation, 11(6), pp. 2429–2439. doi: 10.1021/acs.jctc.5b00142.
- Azov, V.A., Cordes, J.J., Schlüter, D.D., Dülcks, T.T., Böckmann, M.M. and Doltsinis, N.L., . Light-controlled macrocyclization of tetrathiafulvalene with azobenzene: Designing an optoelectronic molecular switch: Journal of Organic Chemistry, 79(23), p. 11721. doi: 10.1021/jo502469z.
- Nguyen, H.C., Szyja, B.M. and Doltsinis, N.L., . Electric conductance of a mechanically strained molecular junction from first principles: Crucial role of structural relaxation and conformation sampling: Physical Review B - Condensed Matter, 90(11) doi: 10.1103/PhysRevB.90.115440.
- Klevakina, K.K., Renner, J.J., Doltsinis, N.L. and Adeagbo, W.A., . Transport processes at quartz-water interfaces: Constraints from hydrothermal grooving experiments: Solid Earth and Discussions, 5(2), p. 899. doi: 10.5194/se-5-883-2014.
- Yue, W.W., Jiang, W.W., Böckmann, M.M., Doltsinis, N.L. and Wang, Z.Z., . Regioselective functionalization of core-persubstituted perylene diimides: Chemistry - A European Journal, 20(18), p. 5209. doi: 10.1002/chem.201400397.
- Groote, R.R., Szyja, B.M., Leibfarth, F.A., Hawker, C.J., Doltsinis, N.L. and Sijbesma, R.P., . Strain-induced strengthening of the weakest link: The importance of intermediate geometry for the outcome of mechanochemical reactions: Macromolecules, 47(3), p. 1192. doi: 10.1021/ma4022339.
- Nguyen, H.C., Szyja, B.M. and Doltsinis, N.L., . Electric conductance of a mechanically strained molecular junction from first principles: Crucial role of structural relaxation and conformation sampling: Physical Review B - Condensed Matter, 90(11) doi: 10.1103/PhysRevB.90.115440.
- Szyja, B.M., Nguyen, H.C., Kosov, D.S. and Doltsinis, N.L., . Erratum to: Conformation-dependent conductance through a molecular break junction: Journal of Molecular Modeling, 19, p. 2. doi: 10.1007/s00894-013-1973-y.
- Böckmann, M.M., Braun, S.M., Doltsinis, N.L. and Marx, D.D., . Mimicking photoisomerisation of azo-materials by a force field switch derived from nonadiabatic ab initio simulations: Application to photoswitchable helical foldamers in solution: Journal of Chemical Physics, 139(8) doi: 10.1063/1.4818489.
- Szyja, B.M., Antoniou, A.A. and Doltsinis, N.L., . Kinetically controlled formation of formamide trimer from first principles: ChemPhysChem, 14(4), p. 816. doi: 10.1002/cphc.201200700.
- Szyja, ., Antoniou, . and Doltsinis, ., . Kinetically Controlled Formation of Formamide Trimer from First Principles: ChemPhysChem, 14(4), pp. 812–816. doi: 10.1002/cphc.201200700.
- Böckmann, M.M., Braun, S.M., Doltsinis, N.L. and Marx, D.D., . Mimicking photoisomerisation of azo-materials by a force field switch derived from nonadiabatic ab initio simulations: Application to photoswitchable helical foldamers in solution: Journal of Chemical Physics, 139(8) doi: 10.1063/1.4818489.
- Böckmann, M.M., Doltsinis, N.L. and Marx, D.D., . Enhanced photoswitching of bridged azobenzene studied by nonadiabatic ab initio simulation: Journal of Chemical Physics, 137(22) doi: 10.1063/1.4733673.
- Bockmann, ., Doltsinis, . and Marx, ., . Enhanced photoswitching of bridged azobenzene studied by nonadiabatic ab initio simulation: Journal of Chemical Physics, 137(22), pp. –. doi: 10.1063/1.4733673.
- Chen, Y.Y., Doltsinis, N.L., Hider, R.C. and Barlow, D.J., . Prediction of absolute hydroxyl pk a values for 3-hydroxypyridin-4-ones: Journal of Physical Chemistry Letters, 3(20), p. 2985. doi: 10.1021/jz301061m.
- Chen, ., Doltsinis, ., Hider, . and Barlow, ., . Prediction of Absolute Hydroxyl pK(a) Values for 3-Hydroxypyridin-4-ones: Journal of Physical Chemistry Letters, 3(20), pp. 2980–2985. doi: 10.1021/jz301061m.
- Adeagbo, W.A., Doltsinis, N.L., Burchard, M.M., Maresch, W.V. and Fockenberg, T.T., . Ca 2+ solvation as a function of p, T, and pH from ab initio simulation: Journal of Chemical Physics, 137(12) doi: 10.1063/1.4754129.
- Adeagbo, ., Doltsinis, ., Burchard, ., Maresch, . and Fockenberg, ., . Ca2+ solvation as a function of p, T, and pH from ab initio simulation: Journal of Chemical Physics, 137(12), pp. –. doi: 10.1063/1.4754129.
- Bockmann, ., Doltsinis, . and Marx, ., . Enhanced photoswitching of bridged azobenzene studied by nonadiabatic ab initio simulation: Journal of Chemical Physics, 137(22), pp. –. doi: 10.1063/1.4733673.
- Dieckmann, ., Beniken, ., Lorenz, ., Doltsinis, . and Von Kiedrowski, ., . Elucidating the Origin of diastereoselectivity in a self-replicating system: Selfishness versus altruism: Chemistry - A European Journal, 17(2), pp. 468–480. doi: 10.1002/chem.201002325.
- NL, D., . Computer simulation of light-driven materials: A multiscale approach: Abstracts of Papers of the American Chemical Society, 242, pp. –.
- Burchard, ., Maresch, ., Fockenberg, ., Doltsinis, . and Adeagbo, ., . Modelling high-pressure aqueous fluids in the system CaO-SiO2-H2O: A comprehensive semi-empirical thermodynamic formalism: European Journal of Mineralogy, 23(3), pp. 409–424. doi: 10.1127/0935-1221/2011/0023-2106.
- Burchard, M.M., Maresch, W.V., Fockenberg, T.T., Doltsinis, N.L. and Adeagbo, W.A., . Modelling high-pressure aqueous fluids in the system CaO-SiO 2-H 2O: A comprehensive semi-empirical thermodynamic formalism: European Journal of Mineralogy, 23(3), p. 424. doi: 10.1127/0935-1221/2011/0023-2106.
- Böckmann, M.M., Marx, D.D., Peter, C.C., Site, L.D., Kremer, K.K. and Doltsinis, N.L., . Multiscale modelling of mesoscopic phenomena triggered by quantum events: Light-driven azo-materials and beyond: Physical Chemistry Chemical Physics, 13(17), p. 7621. doi: 10.1039/c0cp01661f.
- Pierce, L.C., Markwick, P.R., McCammon, J.A. and Doltsinis, N.L., . Accelerating chemical reactions: Exploring reactive free-energy surfaces using accelerated ab initio molecular dynamics: Journal of Chemical Physics, 134(17) doi: 10.1063/1.3581093.
- Bockmann, ., Marx, ., Peter, ., Delle, S.L., Kremer, . and Doltsinis, ., . Multiscale modelling of mesoscopic phenomena triggered by quantum events: light-driven azo-materials and beyond: Physical Chemistry Chemical Physics, 13(17), pp. 7604–7621. doi: 10.1039/c0cp01661f.
- Pierce, .C., Markwick, .R., McCammon, . and Doltsinis, ., . Accelerating chemical reactions: Exploring reactive free-energy surfaces using accelerated ab initio molecular dynamics: Journal of Chemical Physics, 134(17), pp. –. doi: 10.1063/1.3581093.
- Dieckmann, A.A., Beniken, S.S., Lorenz, C.D., Doltsinis, N.L. and Von Kiedrowski, G.G., . Elucidating the Origin of diastereoselectivity in a self-replicating system: Selfishness versus altruism: Chemistry - A European Journal, 17(2), p. 480. doi: 10.1002/chem.201002325.
- NL, D., . Computer simulation of light-driven materials: A multiscale approach: Abstracts of Papers of the American Chemical Society, 242, pp. –.
- Böckmann, ., Doltsinis, . and Marx, ., . Nonadiabatic hybrid quantum and molecular mechanic simulations of azobenzene photoswitching in bulk liquid environment: Journal of Physical Chemistry A, 114(2), pp. 745–754. doi: 10.1021/jp910103b.
- Nieber, ., Hellweg, . and Doltsinis, ., . Recyclization rate of a photocleaved peptide from multiscale simulation: Journal of the American Chemical Society, 132(6), pp. 1778–1779. doi: 10.1021/ja9100497.
- Böckmann, ., Doltsinis, . and Marx, ., . Unraveling a chemically enhanced photoswitch: Bridged azobenzene: Angewandte Chemie International Edition, 49(19), pp. 3382–3384. doi: 10.1002/anie.200907039.
- da, S.F., Denifl, ., Mark, ., Doltsinis, ., Ellis, . and Scheier, ., . Electron Attachment to Formamide Clusters in Helium Nanodroplets: Journal of Physical Chemistry A, 114(4), pp. 1633–1638. doi: 10.1021/jp909890h.
- Nieber, ., Hellweg, . and Doltsinis, ., . Recyclization rate of a photocleaved peptide from multiscale simulation: Journal of the American Chemical Society, 132(6), pp. 1778–1779. doi: 10.1021/ja9100497.
- Rodziewicz, . and Doltsinis, ., . Formic Acid Dimerization: Evidence for Species Diversity from First Principles Simulations: Journal of Physical Chemistry A, 113(22), pp. 6266–6274. doi: 10.1021/jp9007575.
- Beret, ., Pappalardo, ., Doltsinis, ., Marx, . and Sánchez, M.E., . Aqueous PdII and PtII: anionic hydration revealed by Car-Parrinello simulations.: ChemPhysChem, 9(2), p. 237–40. doi: 10.1002/cphc.200700435.
- Markwick, .R. and Doltsinis, ., . Ultrafast repair of irradiated DNA: Nonadiabatic ab initio simulations of the guanine-cytosine photocycle: Journal of Chemical Physics, 126(17) doi: 10.1063/1.2728897.
- Doltsinis, . and Knowles, ., . Theoretical photoabsorption spectra of Ar-n(+) clusters: Chemical Physics Letters, 325(5-6), pp. 648–654. doi: 10.1016/S0009-2614(00)00745-4.
- Doltsinis, ., Knowles, . and Naumkin, ., . Induced dipole-induced dipole interactions in Ar-n(+) clusters: Molecular Physics, 96(5), pp. 749–755.
- Doltsinis, . and Knowles, ., . Accurate diatomics-in-molecules calculations on Ar-n(+) clusters: Molecular Physics, 94(6), pp. 981–987.
- Doltsinis, . and Knowles, ., . Theoretical determination of the heat of formation of methylene: Journal of the Chemical Society, Faraday Transactions, 93(11), pp. 2025–2027. doi: 10.1039/a700727b.
Supervised Doctoral Studies
Schlüns, Danny Robin Exploring Potential Energy Surfaces with Density Functional Theory: Subsystem Approaches and Chemical Reactivity Barton, Dennis Quantenchemische Untersuchungen von Oberflächenreaktionen und Grundlagen periodischer Dichteeinbettung Goez, Albrecht Towards a Quantum-Chemical Description of Exciton Dynamics in Photosynthetic Proteins Nguyen, Huu Chuong Multiscale modelling of nanoscale junctions: Influence of geometrical conformations on the conductance of gold-benzenedithiol junctions and beyond Kovyrshin, Arseny Efficient and Selective Methods for the Calculation of Excited-State Energies and Gradients in Extended Systems König, Carolin Subsystem-Based Quantum Chemistry for Photosynthetic Light Harvesting