Prof. Dr. Nikos Doltsinis
Professur für Festkörpertheorie (Prof. Doltsinis)
Wilhelm-Klemm-Str. 10
Further Affiliations at the University of Münster
Projects
In Process
- InterKIWWU – Interdisziplinäres Lehrprogramm zu maschinellem Lernen und künstlicher Intelligenz ( – )
Individual Granted Project: Federal Ministry of Education and Research | Project Number: 16DHBKI049 - 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 - 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: Light controlled reactivity of metal complexes - WP: 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
- InterKIWWU – Interdisziplinäres Lehrprogramm zu maschinellem Lernen und künstlicher Intelligenz ( – )
Research Articles (Journals)
- . (). Tailored Monolayers of N-Heterocyclic Carbenes by Kinetic Control. ACS Nano, 18, 3043–3052. doi: https://doi.org/10.1021/acsnano.3c08045.
- . (). 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.
- (). Understanding the formation of surface relief gratings in azopolymers: A combined molecular dynamics and experimental study. Journal of Chemical Physics, 158(10). doi: https://doi.org/10.1063/5.0136327.
- . (). Benzothiazole-substituted 1,3‑diaza‑2‑oxophenoxazine as a luminescent nucleobase surrogate for silver(I)-mediated base pairing. Dalton Transactions, 51, 13386–13395. doi: 10.1039/d2dt01762h.
- . (). Dynamic Structure and Stability of DNA Duplexes Bearing a Dinuclear Hg(II)-Mediated Base Pair. Molecules, 25, 4942. doi: 10.3390/molecules25214942.
- . (). Copper(II)-mediated base pairing involving the artificial nucleobase 3H-imidazo[4,5-f]quinolin-5-ol. Dalton Transactions, 48, 10505–10515. doi: 10.1039/C9DT02043H.
- . (). Nanographene Imide Featuring Dual-Core Sixfold [5]Helicenes. Angewandte Chemie, 2019, 58, 178–183. doi: 10.1002/anie.201810734.
- . (). 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.
- . (). Hexacene Diimides . Journal of the American Chemical Society, 140, 12175–12180. doi: 10.1021/jacs.8b07305.
- . (). 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.
- . (). A Decatwistacene with an Overall 170° Torsion. Angewandte Chemie - International Edition, 56(48), 15373–15377. doi: 10.1002/anie.201709342.
- (). Formation of Organometallic Intermediate States in On-Surface Ullmann Couplings. Chemistry - A European Journal, 23(25), 6190–6197. doi: 10.1002/chem.201605802.
- (). Ballbot-type motion of N-heterocyclic carbenes on gold surfaces. Nature Chemistry, 9, 152–156. doi: 10.1038/nchem.2622.
- (). Molecular Adsorbates Switch on Heterogeneous Catalysis: Induction of Reactivity by N-Heterocyclic Carbenes. Journal of the American Chemical Society, 139(27), 9144–9147. doi: 10.1021/jacs.7b05112.
- (). Phosphorescent Pt(ii) complexes bearing a monoanionic C^N^N luminophore and tunable ancillary ligands. Dalton Transactions, 46(10), 3160–3169. doi: 10.1039/C7DT00393E.
- (). Towards understanding photomigration: Insights from atomistic simulations of azopolymer films explicitly including light-induced isomerization dynamics. Journal of Chemical Physics, 145(15), 154701. doi: 10.1063/1.4964485.
- (). Arylazopyrazoles as Light-Responsive Molecular Switches in Cyclodextrin-Based Supramolecular Systems. Journal of the American Chemical Society, 138(13), 4547–4554. doi: 10.1021/jacs.6b00484.
- (). P3HT:DiPBI bulk heterojunction solar cells: Morphology and electronic structure probed by multiscale simulation and UV/vis spectroscopy. Physical Chemistry Chemical Physics, 18(8), 6217–6227. doi: 10.1039/c5cp06704a.
- . (). 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.
- . (). Can excited electronic states of macromolecules with extendend pi-systems be reliably predicted? A Case Study on P3HT. Frontiers in Materials, 2, 25.
- (). Structure of P3HT crystals, thin films, and solutions by UV/Vis spectral analysis. Physical Chemistry Chemical Physics, 17(43), 28616–28625. doi: 10.1039/c5cp03665h.
- (). 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), 2429–2439. doi: 10.1021/acs.jctc.5b00142.
- (). Profluorescent verdazyl radicals – synthesis and characterization. Chemical science, 6, 4712–4716. doi: 10.1039/C5SC00724K.
- . (). Light-controlled macrocyclization of tetrathiafulvalene with azobenzene: Designing an optoelectronic molecular switch. Journal of Organic Chemistry, 79(23), 11721. doi: 10.1021/jo502469z.
- . (). 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.
- . (). Transport processes at quartz-water interfaces: Constraints from hydrothermal grooving experiments. Solid Earth and Discussions, 5(2), 899. doi: 10.5194/se-5-883-2014.
- . (). Regioselective functionalization of core-persubstituted perylene diimides. Chemistry - A European Journal, 20(18), 5209. doi: 10.1002/chem.201400397.
- . (). Strain-induced strengthening of the weakest link: The importance of intermediate geometry for the outcome of mechanochemical reactions. Macromolecules, 47(3), 1192. doi: 10.1021/ma4022339.
- . (). Erratum to: Conformation-dependent conductance through a molecular break junction. Journal of Molecular Modeling, 19, 2. doi: 10.1007/s00894-013-1973-y.
- . (). 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.
- . (). Kinetically controlled formation of formamide trimer from first principles. ChemPhysChem, 14(4), 816. doi: 10.1002/cphc.201200700.
- . (). Kinetically Controlled Formation of Formamide Trimer from First Principles. ChemPhysChem, 14(4), 812–816. doi: 10.1002/cphc.201200700.
- . (). Enhanced photoswitching of bridged azobenzene studied by nonadiabatic ab initio simulation. Journal of Chemical Physics, 137(22). doi: 10.1063/1.4733673.
- . (). Enhanced photoswitching of bridged azobenzene studied by nonadiabatic ab initio simulation. Journal of Chemical Physics, 137(22), –. doi: 10.1063/1.4733673.
- . (). Prediction of absolute hydroxyl pk a values for 3-hydroxypyridin-4-ones. Journal of Physical Chemistry Letters, 3(20), 2985. doi: 10.1021/jz301061m.
- . (). Prediction of Absolute Hydroxyl pK(a) Values for 3-Hydroxypyridin-4-ones. Journal of Physical Chemistry Letters, 3(20), 2980–2985. doi: 10.1021/jz301061m.
- . (). 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.
- . (). Ca2+ solvation as a function of p, T, and pH from ab initio simulation. Journal of Chemical Physics, 137(12), –. doi: 10.1063/1.4754129.
- . (). Elucidating the Origin of diastereoselectivity in a self-replicating system: Selfishness versus altruism. Chemistry - A European Journal, 17(2), 468–480. doi: 10.1002/chem.201002325.
- . (). Computer simulation of light-driven materials: A multiscale approach. Abstracts of Papers of the American Chemical Society, 242, –.
- . (). Modelling high-pressure aqueous fluids in the system CaO-SiO2-H2O: A comprehensive semi-empirical thermodynamic formalism. European Journal of Mineralogy, 23(3), 409–424. doi: 10.1127/0935-1221/2011/0023-2106.
- . (). 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), 424. doi: 10.1127/0935-1221/2011/0023-2106.
- . (). Multiscale modelling of mesoscopic phenomena triggered by quantum events: Light-driven azo-materials and beyond. Physical Chemistry Chemical Physics, 13(17), 7621. doi: 10.1039/c0cp01661f.
- . (). 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.
- . (). Multiscale modelling of mesoscopic phenomena triggered by quantum events: light-driven azo-materials and beyond. Physical Chemistry Chemical Physics, 13(17), 7604–7621. doi: 10.1039/c0cp01661f.
- . (). 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.
- . (). Elucidating the Origin of diastereoselectivity in a self-replicating system: Selfishness versus altruism. Chemistry - A European Journal, 17(2), 480. doi: 10.1002/chem.201002325.
- . (). Nonadiabatic hybrid quantum and molecular mechanic simulations of azobenzene photoswitching in bulk liquid environment. Journal of Physical Chemistry A, 114(2), 745–754. doi: 10.1021/jp910103b.
- . (). Recyclization rate of a photocleaved peptide from multiscale simulation. Journal of the American Chemical Society, 132(6), 1778–1779. doi: 10.1021/ja9100497.
- . (). Unraveling a chemically enhanced photoswitch: Bridged azobenzene. Angewandte Chemie - International Edition, 49(19), 3382–3384. doi: 10.1002/anie.200907039.
- . (). Electron Attachment to Formamide Clusters in Helium Nanodroplets. Journal of Physical Chemistry A, 114(4), 1633–1638. doi: 10.1021/jp909890h.
- . (). Formic Acid Dimerization: Evidence for Species Diversity from First Principles Simulations. Journal of Physical Chemistry A, 113(22), 6266–6274. doi: 10.1021/jp9007575.
- . (). Aqueous PdII and PtII: anionic hydration revealed by Car-Parrinello simulations. ChemPhysChem, 9(2), 237–40. doi: 10.1002/cphc.200700435.
- . (). 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.
- . (). Theoretical photoabsorption spectra of Ar-n(+) clusters. Chemical Physics Letters, 325(5-6), 648–654. doi: 10.1016/S0009-2614(00)00745-4.
- . (). Induced dipole-induced dipole interactions in Ar-n(+) clusters. Molecular Physics, 96(5), 749–755.
- . (). Accurate diatomics-in-molecules calculations on Ar-n(+) clusters. Molecular Physics, 94(6), 981–987.
- . (). Theoretical determination of the heat of formation of methylene. Journal of the Chemical Society, Faraday Transactions, 93(11), 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