Publications
2025 · 2024 · 2023 · 2022 ·2021 · 2020 · 2019 · 2018 · 2017 · 2016 · 2015 · 2014
2025
[263] E. Baerends, N. Aguirre, N. Austin, J. Autschbach, F. Bickelhaupt, R. Bulo, C. Cappelli, A. van Duin, F. Egidi, C. Guerra, A. Förster, M. Franchini, T. Goumans, T. Heine, M. Hellström, C. Jacob, L. Jensen, M. Krykunov, E. van Lenthe, A. Michalak, M. Mitoraj, J. Neugebauer, V. Nicu, P. Philipsen, H. Ramanantoanina, R. Rüger, G. Schreckenbach, M. Stener, M. Swart, J. Thijssen, T. Trnka, L. Visscher, A. Yakovlev, S. van Gisbergen, The Amsterdam Modeling Suite, http://dx.doi.org/10.1063/5.0258496, J. Chem. Phys. 162 (16) (2025), 162501.
[262] P. Steeger, T. Theiss, D. Schwab, I. Maisuls, V. Uthayasurian, R. Schmidt, I. Kupenko, C. Sanchez-Valle, S. de Vasconcellos, N. Doltsinis, C. Strassert, R. Bratschitsch, Reversible Piezochromism of Platinum(II) and Palladium(II) Dimers in Molecular Single Crystals, http://dx.doi.org/10.1021/acs.nanolett.4c04993, Nano Lett. 25 (7) (2025), 2628.
[261] M. Niazi, I. Maisuls, L. Mai, S. Schäfer, A. Oster, L. Diaz, D. Guldi, N. Doltsinis, C. Strassert, A. Klein, Conformational Locking of the Geometry in Photoluminescent Cyclometalated N C N Ni(II) Complexes, http://dx.doi.org/10.3390/molecules30091901, Molecules 30 (9) (2025), 1901.
[260] K. Blom, U. Thiele, A. Godec, Local order controls the onset of oscillations in the nonreciprocal Ising model, http://dx.doi.org/10.1103/PhysRevE.111.024207, Phys. Rev. E 111 (2), (2025), 24207.
[259] D. Greve, G. Lovato, T. Frohoff-Huelsmann, U. Thiele, Coexistence of Uniform and Oscillatory States Resulting from Nonreciprocity and Conservation Laws, http://dx.doi.org/10.1103/PhysRevLett.134.018303, Phys. Rev. Lett. 134 (1) (2025), 18303.
[258] D. Moreth, M. Cappellari, A. Müller, A. Oster, D. Schwab, N. Doltsinis, C. Strassert, U. Schatzschneider, Luminescent N C N Pincer Ni(II), Pd(II), and Pt(II) Complexes with a Pendant Coumarin Group: The Role of Auxiliary Ligands and Environments, http://dx.doi.org/10.1021/acs.inorgchem.4c03773, Inorg. Chem. 64 (9) (2025), 4223.
[257] J. Diekmann, U. Thiele, Mesoscopic hydrodynamic model for spreading, sliding, and coarsening compound drops, http://dx.doi.org/10.1103/PhysRevFluids.10.024002, Phys. Rev. Fluids 10 (2) (2025), 24002.
[256] A. Zarei, L. Khazdooz, A. Zadehnazari, S. Amirjalayer, M. Addicoat, A. Khosropour, A. Abbaspourrad, Mechanistic study of PFAS adsorption using a QPPTA linked viologen-modified covalent organic framework, http://dx.doi.org/10.1039/d4ta06827k, J. Mat. Chem. A 13 (11) (2025), 8180.
[255] J. Zhang, N. Spreckelmeyer, J. Lammert, M. Wiethoff, M. Milner, C. Mück-Lichtenfeld, A. Studer, Photocatalytic Hydrogenation of Quinolines to Form 1,2,3,4-Tetrahdyroquinolines Using Water as the Hydrogen Atom Donor, http://dx.doi.org/10.1002/anie.202502864, Ang. Chem. Int. Ed. (2025).
[254] J. Tölle, Fully Analytic G0W0 Nuclear Gradients, http://dx.doi.org/10.1021/acs.jpclett.5c00046, J. Phys. Chem. Lett. 16 (15) (2025), 3672.
2024
[253] C.R. Jacob, J. Neugebauer, Subsystem Density-Function Theory (Update), https://doi.org/10.1002/wcms.1700, WIREs Comput. Mol. Sci. 14 (2024), e1700.
[252] S. Domingos, D. Tikhonov, A. Steber, P. Eschenbach, S. Gruet, H. Hrodmarsson, K. Martin, G. Garcia, L. Nahon, J. Neugebauer, N. Avarvari, M. Schnell, Evolution of the ionisation energy with the stepwise growth of chiral clusters of [4]helicene, http://dx.doi.org/10.1038/s41467-024-48778-0, Nat. Commun. 15 (1) (2024), 4928.
[251] S. Sailaja, I. Maisuls, A. Hepp, D. Brünink, N. Doltsinis, A. Faust, S. Hermann, C. Strassert, Dual Emissive Zn(II) Naphthalocyanines: Synthesis, Structural and Photophysical Characterization with Theory-Supported Insights towards Soluble Coordination Compounds with Visible and Near-Infrared Emission, http://dx.doi.org/10.3390/ijms25052605, Int. J. Mol. Sci., 25 (5) (2024), 2605.
[250] A. De, S. Haldar, J. Schmidt, S. Amirjalayer, F. Reichmayr, N. Lopatik, L. Shupletsov, E. Brunner, I. Weidinger, A. Schneemann, An Alkyne-Bridged Covalent Organic Framework Featuring Interactive Pockets for Bromine Capture, http://dx.doi.org/10.1002/anie.202403658, Ang. Chem. Int. Ed. 63 (31) (2024), e202403658.
[249] T. Hung, Y. Godinez-Loyola, M. Steinbrecher, B. Kiraly, A. Khajetoorians, N. Doltsinis, C. Strassert, D. Wegner, Activating the Fluorescence of a Ni(II) Complex by Energy Transfer, http://dx.doi.org/10.1021/jacs.3c07716, J. Am. Chem. Soc. 146 (13) (2024), 8858.
[248] A. Zadehnazari, A. Khosropour, A. Zarei,L. Khazdooz, S. Amirjalayer, F. Auras, A. Abbaspourrad, Viologen-Derived Covalent Organic Frameworks: Advancing PFAS Removal Technology with High Adsorption Capacity, http://dx.doi.org/10.1002/smll.202405176, Small 20 (2024), 46.
[247] C. Gutheil, G. Ross, S. Amirjalayer, B. Mo, A. Schäfer, N. Doltsinis, B. Braunschweig, F. Glorius, Tailored Monolayers of N-Heterocyclic Carbenes by Kinetic Control, http://dx.doi.org/10.1021/acsnano.3c08045, ACS Nano 18 (4) (2024), 3043.
[246] J. Ren, M. Das, H. Osthues, M. Nyenhuis, B. Lammers, E. Kolodzeiski, H. Mönig, S. Amirjalayer, H. Fuchs, N. Doltsinis, F. Glorius, The Electron-Rich and Nucleophilic N-Heterocyclic Imines on Metal Surfaces: Binding Modes and Interfacial Charge Transfer, http://dx.doi.org/10.1021/jacs.3c11738, J. Am. Chem. Soc. 146 (11) (2024), 7288.
[245] S. Buss, L. Ketter, D. Brünink, D. Schwab, S. Klenner, A. Hepp, J. Kösters, T. Schmidt, R. Pöttgen, N. Doltsinis, C. Strassert, Antiprotozoal Pt(II) Complexes as Luminophores Bearing Monodentate P/As/Sb-Based Donors: An X-ray Diffractometric, Photoluminescence, and 121Sb-Mossbauer Spectroscopic Study with TD-DFT-Guided Interpretation and Predictive Extrapolation toward Bi, http://dx.doi.org/10.1021/acs.inorgchem.3c02727, Inorg. Chem. 63 (22) (2024), 10114.
[244] D. Glikman, L. Wyszynski, V. Lindfeld, S. Hochstädt, M. Hansen, J. Neugebauer, M. Schönhoff, B. Braunschweig, Charge Regulation at the Nanoscale as Evidenced from Light-Responsive Nanoemulsions, http://dx.doi.org/10.1021/jacs.3c14112, J. Am. Chem. Soc. 146 (12) (2024), 8362.
[243] D. Greve, U. Thiele, An amplitude equation for the conserved-Hopf bifurcation-Derivation, analysis, and assessment, http://dx.doi.org/10.1063/5.0222013, CHAOS 34 (12) (2024), 123134.
[242] F. Voss, U. Thiele, Gradient dynamics approach to reactive thin-film hydrodynamics, http://dx.doi.org/10.1007/s10665-024-10402-x, J. Eng. Math. 149 (1) (2024), 2.
[241] T. Reichenauer, M. Böckmann, K. Ziegler, V. Kumar, B. J. Ravoo, N. Doltsinis, S. Schlücker, Photoswitching of arylazopyrazoles upon S1 (nπ*) excitation studied by transient absorption and ab-initio molecular dynamics, https://doi.org/10.1039/D4CP00295D, Phys. Chem. Chem. Phys. 26 (2024), 10832.
[240] T. Dünnebacke, N. Niemeyer, S. Baumert, S. Hochstädt, L. Borsdorf, M.R. Hansen, J. Neugebauer, G. Fernández, Molecular and supramolecular adaptation by coupled stimuli, https://doi.org/10.1038/s41467-024-50029-1, Nat. Commun. 15 (2024), 5695.
[239] J. Zhang, C. Mück-Lichtenfeld, M. Wiethoff, A. Studer, Photocatalytic PPh3-Mediated Synthesis of C3-Functionalized Indoles via Radical Annulation of Nitroarenes and Alkenes, http://dx.doi.org/10.1002/anie.202416726, Ang. Chem. Int. Ed. 63 (50) (2024), e202416726.
[238] S. Käfer, N. Niemeyer, Tölle, J. Neugebauer, Triplet Excitation-Energy Transfer Couplings from Subsystem Time-Dependent Density-Functional Theory, http://dx.doi.org/10.1021/acs.jctc.3c01365, J. Chem. Theory Comput. 20 (6) (2024), 2475.
[237] A. Zadehnazari, F. Auras, A. Altaf, A. Zarei, A. Khosropour, S. Amirjalayer, A. Abbaspourrad, Recycling e-waste into gold-loaded covalent organic framework catalysts for terminal alkyne carboxylation, http://dx.doi.org/10.1038/s41467-024-55156-3, Nat. Commun. 15 (1) (2024), 10846.
[235] L. Lampe, J. Neugebauer, Automatic orbital pair selection for multi-level local coupled-cluster based on orbital maps, https://doi.org/10.26434/chemrxiv-2023-xqlv6-v2, J. Chem. Theory Comput. 20 (2024), 9407.
[234] A. Zarei, A. Khosropour, L. Khazdooz, S. Amirjalayer, A. Khojastegi, A. Zadehnazari, Y. Zhao, A. Abbaspourrad, Substitution and Orientation Effects on the Crystallinity and PFAS Adsorption of Olefin-Linked 2D COFs, https://dx.doi.org/10.1021/acsami.3c17188, ACS Appl. Mater. Interfaces 16 (7) (2024), 9483.
[233] P. Wiesener, S. Förster, M. Merkel, BS. Lammers, S. Amirjalayer, H. Fuchs, H. Mönig, Standardization of Chemically Selective Atomic Force Microscopy for Metal Oxide Surfaces, https://dx.doi.org/10.1021/acsnano.4c03155 , ACS Nano 18 (33) (2024), 21948.
[232] L. Dupuy, A. Rikus, NT. Maitra, Exact-Factorization-Based Surface Hopping without Velocity Adjustment, http://dx.doi.org/10.1021/acs.jpclett.4c00115 , J. Phys. Chem. Lett. 15 (10) (2024), 2643.
2023
[231] L. Hellmann, J. Neugebauer, Automatic Generation of Auxiliary Basis Sets in Spherical Representation using the Cholesky Decomposition, J. Phys. Chem. A 127 (2023), 8698-8711.
[230] C. Onneken, T. Morack, J. Soika, O. Sokolova, N. Niemeyer, C. Mück-Lichtenfeld, C.G. Daniliuc, J. Neugebauer, R. Gilmour, Light-enabled deracemization of cyclopropanes by Al-salen photocatalysis, Nature 621 (2023) 753-759.
[229] N. Niemeyer, P. Eschenbach, M. Bensberg, J. Tölle, L. Hellmann, L. Lampe, A. Massolle, A. Rikus, D. Schnieders, J.P. Unsleber, J. Neugebauer, The Subsystem Quantum Chemistry Program SERENITY, WIREs Comput. Mol. Sci. 13 (2023), e1647.
[228] A. Khojastegi, A. Khosropour, S. Amirjalayer, I. Mosleh, A. Abbaspourrad, Modulating Narrow Bandgap in a Diacetylene Functionalized Woven Covalent Organic Framework as a Visible Light Responsive Photocatalyst, Adv. Funct. Mater. (2023), 2309367
[227] 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 (2023), 7353.
[226] G. Mloston, K. Urbaniak, M. Palusiak, Z. J. Witczak, E.-U. Würthwein, (3+2)-Cycloadditions of Levoglucosenone (LGO) with Fluorinated Nitrile Imines Derived from Trifluoroacetonitrile: An Experimental and Computational Study, Molecules 28(21) (2023), 7348.
[225] R. M. Veedu, N. Niemeyer, N. Bäumer, K. K. Kalathil, J. Neugebauer, G. Fernández, Sterically Allowed H-type Supramolecular Polymerizations, Angew. Chem. Int. Ed. (2023), e202314211.
[224] Winge, D. Schepmann, J. Schmidt, C. Daniliuc, Würthwein, B. Wünsch, Diastereoselective synthesis and structure–affinity relationships of σ1 receptor ligands with spirocyclic scaffold, Org. Biomol. Chem. 21 (2023), 7730-7752.
[223] P. Eschenbach, N. Niemeyer, J. Neugebauer, Massively Parallel Fragment-Based Quantum Chemistry for Large Molecular Systems: The Serestipy Software, Can. J. Chem. 101 (2023), 641-655.
[222] 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, F. Glorius, On-surface synthesis of ballbot-type N-heterocyclic carbene polymers, Nat. Chem.15 (2023), 1737-1744.
[221] J. Zhang, C. Mück-Lichtenfeld, A. Studer, Photocatalytic phosphine-mediated water activation for radical hydrogenation, Nature 619 (2023), 506-513.
[220] J. Martinez Bernal, L. Paetow, J. Tölle, X. Shao, P. Ramos, J. Neugebauer, M. Pavanello, Which Physical Phenomena Determine the Ionization Potential of Liquid Water?, J. Phys. Chem. B 127 (2023), 5470-5480.
[219] C. Förster, H. Osthues, D. Schwab, N.L. Doltsinis, K. Heinze, Quantum Chemical Study of the Pressure-dependent Phosphoresence of [Cr(ddpd)2]3+ in the Solid State, ChemPhysChem. 24 (2023), e202300165.
[218] Kötter, A., Mootz, H.D., Heuer, A., Conformational and Interface Variability in Multivalent SIM−SUMO Interaction, J. Phys. Chem. B 127 (2023), 3806−3815.
[217] I.F. de Vries, H. Osthues, N.L. Doltsinis,Thermal conductivity across transition metal dichalcogenide bilayers, Science 26, (2023), 106447.
[216] M. te Vrugt, T. Frohhoff-Hülsmann, E. Heifetz, U. Thiele, R. Wittkowski, From a microscopic inertial active matter model to the Schrödinger equation, Nature Communications 14 (2023), 1-18.
[215] 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 (2023), 104905.
[214] T. Theiss, S. Buss, I. Maisuls, R. López-Arteaga, D. Brünink, J. Kösters, A. Hepp, N.L. Doltsinis, E.A. Weiss, 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 (2023), 3937–3951.
[213] T. Kurzawa, R. Zimmer, E.-U. Würthwein, H.-U. Reissig, The Boekelheide Rearrangement of Pyrimidine N-oxides as a Case Study of Closed or Open Shell Reactions - Experimental and Computational Evidence for the Participation of Radical Intermediates, Chem. Eur. J. 29 (2023), e2022040.
[212] Z. Amanollahi, L. Lampe, M. Bensberg, J. Neugebauer, M. Feldt, On the accuracy of orbital based multi-level approaches for closed-shell transition metal chemistry, Phys. Chem. Chem. Phys. 25 (2023), 4635-4648.
[211] M. Stieneker, L. Topp, S.V. Gurevich, A. Heuer, Multiscale perspective on wetting on switchable substrates: Mapping between microscopic and mesoscopic models, Phys. Rev. Fluids 8 (2023), 013902.
[210] M. Taddei, M. Garavelli, S. Amirjalayer, I. Conti, A. Nenov, Modus Operandi of a Pedalo-Type Molecular Switch: Insight from Dynamics and Theoretical Spectroscopy, Molecules (2023), 816.
2022
[209] P. Eschenbach, J. Neugebauer, Subsystem Density-Functional Theory: A Reliable Tool for Spin-Density Based Properties, J. Chem. Phys. 157 (2022), 130902.
[208] P. Eschenbach, D.G. Artiukhin, J. Neugebauer, Reliable Isotropic Electron-Paramagnetic Resonance Hyperfine Coupling Constants from the Frozen-Density Embedding Quasi-Diabatization Approach, J. Phys. Chem. A 126 (2022), 8358-8368.
[207] J. Keuter, A. Hepp, A. Massolle, J. Neugebauer, C. Mück-Lichtenfeld, F. Lips, Synthesis and Reactivity of a Neutral Homocyclic Silylene, Angew. Chem. Int. Ed. 61 (2022), e202114485.
[206] L. Hellmann, J. Tölle, N. Niemeyer, J. Neugebauer, Automated Generation of Optimized Auxiliary Basis Sets for Long-Range Corrected TDDFT Using the Cholesky Decomposition, J. Chem. Theory Comput. 18 (2022), 2959-2974.
[205] J. Tölle, J. Neugebauer, The Seamless Connection of Local and Collective Excited States in Subsystem Time-Dependent Density Functional Theory, J. Phys. Chem. Lett. 13 (2022), 1003-1018.
[204] N. Niemeyer, M. Caricato, J. Neugebauer, Origin Invariant Electronic Circular Dichroism in the Length Dipole Gauge without London Atomic Orbitals, J. Chem. Phys. 156 (2022), 154114.
[203] E. Kolodzeiski, S. Amirjalayer, Dynamic network of intermolecular interactions in metal-organic frameworks functionalized by molecular machines, Science Advances 6 (2022), eabn4426.
[202] M. Bensberg, P.L. Türtscher, J.P. Unsleber, M. Reiher, J. Neugebauer, Solvation Free Energies in Subsystem Density Functional Theory, J. Chem. Theory Comput. 18 (2022), 723-740.
[201] K. Steinert, N. Berg, D. V. Kalinin, A. Jagels, E.-U. Würthwein, H.-U. Humpf, S. Kalinina, Semisynthetic Approach toward Biologically Active Derivatives of Phenylspirodrimanes from S. chartarum, ACS Omega 7 (2022), 45215−45230.
[200] L. Topp, M. Stieneker, S. V. Gurevich, A. Heuer, Wetting dynamics under periodic switching on different scales: characterization and mechanisms, Soft Matter 18 (2022), 6974–6986.
[199] N. Niemeyer, P. Eschenbach, M. Bensberg, J. Tölle, L. Hellmann, L. Lampe, A. Massolle, A. Rikus, D. Schnieders, J.P. Unsleber, J. Neugebauer, The Subsystem Quantum Chemistry Program SERENITY, WIREs Comput. Mol. Sci. (2022), e1647.
[198] C.-H. Liu, M. Korablyov, S. Jastrzębski, P. Włodarczyk-Pruszyński, Y. Bengio, M. Segler, RetroGNN: Fast Estimation of Synthesizability for Virtual Screening and De Novo Design by Learning from Slow Retrosynthesis Software, J. Chem. Inf. Model. 62 (2022), 2293−2300.
[197] H. Osthues, N.L. Doltsinis, ReaxFF-based nonadiabatic dynamics method for azobenzene derivatives, J. Chem. Phys. 157 (2022), 244101
[196] 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. 51 (2022), 16181-16194.
[195] 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 (2022), 8054.
[194] M. Bensberg, J. Neugebauer, Orbital-Pair Selection for Relative Energies in the Domain-based Local Pair Natural Orbital Coupled-Cluster Method, J. Chem. Phys. 157 (2022), 064102.
[193] N. L. Gulay, H. Osthues, S. Amirjalayer, N. L. Doltsinis, M. K. Reimann, Y. M. Kalychakc, R. Pöttgen, bcc superstructures: RE2RuIn with RE = Sc, Y, Dy-Tm and Lu, Dalton Trans. 51 (2022), 14156-14164.
[192] 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) (2022), 10605.
[191] 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. 51 (2022), 13386-13395.
[190] M. te Vrugt, M. P. Holl, A. Koch, R. Wittkowski, U. Thiele, Derivation and analysis of a phase field crystal model for a mixture of active and passive particles, Modelling Simul. Mater. Sci. Eng. 30 (2022), 084001.
[189] 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 (2022), 8589.
2021
[188] L. Liu, H. Klaasen, M.C. Witteler, B. Schulze Lammers, A. Timmer, H. Kong, H. Mönig, H.-Y. Gao, J. Neugebauer, H. Fuchs, A. Studer, Polymerization of silanes through dehydrogenative Si-Si bond formation on metal surfaces, Nature Chemistry 13 (2021), 350-357.
[187] D. Artiukhin, P. Eschenbach, J. Matysik, J. Neugebauer, Theoretical Assessment of Hinge-Type Models for Electron Donors in Reaction Centers of Photosystems I and II as Well as of Purple Bacteria, J. Phys. Chem. B 125 (2021), 3066-3079.
[186] A. Massolle, J. Neugebauer, Pragmatic Improvement of Magnetic Exchange Couplings from Subsystem Density-Functional Theory through Orthogonalization of Subsystem Orbitals, J. Phys. Chem. C 125 (2021), 3066-3079.
[185] J. Tölle, T. Deilmann, M. Rohlfing, J. Neugebauer, Subsystem-Based GW/Bethe-Salpeter-Equation, J. Chem. Theory Comput. 17 (2021), 2186-2199.
[184] V. Tegethoff, T. Lübbering, C. Schulte to Brinke, B. Schirmer, J. Neugebauer, F.E. Hahn, Synthesis of Ruthenium(II) Complexes Bearing Macrocyclic [11]ane-P2CNHC Ligands by a Template-Controlled Domino-Reaction, Organometallics 40 (2021), 606-617.
[183] J. Exner, I. Maisuls, A. Massolle, S. Klabunde, M.R. Hansen, C.A. Strassert, J. Neugebauer, H. Eckert, A. Studer, Electronic effects in profluorescent benzotriazinyl radicals: a combined experimental and theoretical study, Phys. Chem. Chem. Phys. 23 (2021), 2999-3007.
[182] X. Meng, H. Klaasen, L. Viergutz, B. Schulze Lammers, M.C. Witteler, H. Mönig, S. Amirjalayer, L. Liu, J. Neugebauer, H.-Y. Gao, A. Studer, H. Fuchs, Azo bond formation on metal surfaces, Angew. Chem. Int. Ed. 60 (2021), 1458-1464.
2020
[181] M. Bensberg, J. Neugebauer, Density-Functional Theory-Based Embedding Approaches for Transition-Metal Complexes, Phys. Chem. Chem. Phys. 22 (2020), 26093-26103.
[180] G.J. Janssen, P. Eschenbach, P. Kurle, B.E. Bode, J. Neugebauer, H.J.M. de Groot, J. Matysik, A. Alia, Analysis of the electronic structure of the primary electron donor of photosystem I of Spirodela oligorrhiza by photochemically induced dynamic nuclear polarization solid-state nuclear magnetic resonance, Magn. Reson. 1 (2020), 261-274.
[179] J. Tölle, L. Cupellini, B. Mennucci, J. Neugebauer, Electronic Couplings for Photo-Induced Processes from Subsystem Time-Dependent Density-Functional Theory: The Role of the Diabatization, J. Chem. Phys. 153 (2020), 184113.
[178] J. Ren, H. Klaasen, M.C. Witteler, L. Viergutz, J. Neugebauer, H.-Y. Gao, A. Studer, H. Fuchs, Aryl Triflates in On-Surface Chemistry, Chem. Eur. J. 26 (2020), 16727-16732.
[177] A. Massolle, J. Neugebauer, Subsystem Density-Functional Theory for Interacting Open-Shell Systems: Spin Densities and Magnetic Exchange Couplings, Faraday Discuss. 224 (2020), 201-226.
[176] D. Artiukhin, P. Eschenbach, J. Neugebauer, Computational Investigation of the Spin-Density Asymmetry in Photosynthetic Reaction Center Models from First Principles, J. Phys. Chem. B 124 (2020), 4873-4888 .
[175] M. Bensberg, J. Neugebauer, Orbital Alignment for Accurate Projection-Based Embedding Calculations along Reaction Paths, J. Chem. Theory Comput. 16 (2020), 3607-3619.
[174] N. Niemeyer, J. Tölle, J. Neugebauer, Approximate versus Exact Embedding for Chiroptical Properties: Reconsidering Failures in Potential and Response, J. Chem. Theory Comput. 16 (2020), 3104-3120.
[173] L. Scholz, J. Tölle, J. Neugebauer, Analysis of Environment Response Effects on Excitation Energies within Subsystem-based Time-Dependent Density-Functional Theory, Int. J. Quantum Chem. (2020), e26213.
2019
[172] M.C. Börner, J. Neugebauer, Optimizing Bidentate N-Heterocyclic Carbene Ligands for the Modification of Late Transition Metal Surfaces - New Insights Through Theory, Phys. Chem. Chem. Phys. 21 (2019), 24926-24934; selected as a 2019 HOT PCCP article.
[171] S. Paul, U. Roy, M. Böckers, J. Neugebauer, A. Alia, J. Matysik, 15N photo-CIDNP MAS NMR analysis of a bacterial photosynthetic reaction center of Rhodobacter sphaeroides wildtype , J. Chem. Phys. 151 (2019), 195101.
[170] J. Tölle, M. Böckers, N. Niemeyer, J. Neugebauer, Inter-Subsystem Charge-Transfer Excitations in Exact Subsystem Time-Dependent Density-Functional Theory, J. Chem. Phys. 151 (2019), 174109.
[169] H. Klaasen, L. Liu, H.-Y. Gao, L. Viergutz, P.A. Held, T. Knecht, X. Meng, M.C. Börner, D. Barton, S. Amirjalayer, J. Neugebauer, A. Studer, H. Fuchs, Intermolecular Coupling and Intramolecular Cyclization of Aryl Nitriles on Au(111), Chem. Commun. 55 (2019), 11611-11614.
[168] R. Das, J. Blumberg, C. Daniliuc, D. Schnieders, J. Neugebauer, Y.-F. Han, F.E. Hahn, Regioselective N- and C-Metalation of Neutral 2-Halogenobenzimidazole Derivatives, Organometallics 38 (2019), 3278-3285.
[167] D. Schnieders, B.T.H. Tsui, M.M.H. Sung, M.R. Bortolus, G.J. Schrobilgen, J. Neugebauer, R.H. Morris, Metal Hydride Vibrations: The Trans Effect of the Hydride, Inorg. Chem. 58 (2019), 12467-12479.
[166] M. Bensberg, J. Neugebauer, Direct Orbital Selection for Projection-Based Embedding, J. Chem. Phys. 150 (2019), 214106.
[165] M. Bensberg, J. Neugebauer, Automatic Basis-Set Adaptation in Projection-Based Embedding, J. Chem. Phys. 150 (2019), 184104.
[164] T. Tölle, M. Böckers, J. Neugebauer, Exact subsystem time-dependent density-functional theory, J. Chem. Phys. 150 (2019), 181101
[163] M. Böckers, R. Franke, V. Staemmler, A heuristic estimate of molecular correlation energies using pair correlation energies of localized molecular orbitals, Theor. Chem. Acc 138 (2019), 42
[162] 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
[161] J. Tölle, A. S. P. Gomes,P. Ramos, M. Pavanello, Charged‐cell periodic DFT simulations via an impurity model based on density embedding: Application to the ionization potential of liquid water, Int J Quantum Chem. 119 (2019), e25801
2018
[160] 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
[159] M. Neugebauer, S. Schmitz, M. Krause, N.L.Doltsinis, A. Klein, Reactions of the organoplatinum complex [Pt(cod)(neoSi)Cl](neoSi=tri-methylsilylmethyl) with the non-coordinating anions SbF6- and BPh4-, Open Chemistry 16 (2018), 1214–1226
[158] S. Wilde, L. Stegemann, C. G. Daniliuc, T. Koch, N. L. Doltsinis, C. A. Strassert, Studie über den Einfluss des Fluorierungsgrades an einem tetradentaten CˆN*NˆC-Luminophor auf die photophysikalischen Eigenschaften seiner Platin(II)-Komplexe und deren Aggregation, Z. Naturforsch. 73 (2018), 849–863
[157] M. Lange, J. C. Tendyck, P. Wegener, A. Hepp, E.-U. Würthwein, W. Uhl, Reactions of an Al/P Based Frustrated Lewis Pair with α,β-Unsaturated Carbonyl Compounds – FLPs as Efficient 2e Reductants with the Formation of Enolates, a cis-Enediolate and an Allene, Chem. Eur. J. 24 (2018), 12856-12868
[156] B. Wünsch, P. Bunse, E.-U. Würthwein, Synthesis of substituted 1-alkylidenephthalanes via lithium promoted 5-exo-dig cyclization, Eur. J. Org. Chem. (2018), 1806–1812
[155] J. M. Dahlkamp, M. Tolzmann, Lucchesi, C.-G. Daniliuc, B. Wibbeling, W. Uhl, E.-U. Würthwein, Chemoselective Hydroalumination of 1-Aza-but-1-en-3-ynes (C-Iminoalkynes): Formation of Propargylamines by Imine Reduction and of 5-Aluminazoles and 1-Aza-butadienes by Anti-Michael-attack, Organometallics 37 (2018) , 1346-1357
[154] L. Keweloh, N. Aders, A. Hepp, D. Pleschka, E.-U. Würthwein, W. Uhl, A P-H Functionalized Al/P-Based Frustrated Lewis Pair –Hydrophosphination of Nitriles, Ring Opening with Cyclopropenones and evidence of P=C Double Bond Formation, Dalton Trans. 47 (2018),8402-8417
[153] R.M. Kerber, J.M. Fitzgerald, S.S. Oh, D.E. Reiter, O. Hess, Orbital angular momentum dichroism in nanoantennas, Communications Physics 1 (2018), 87
[152] R. Rosati, F. Lengers, D.E. Reiter, T. Kuhn, Spatial control of carrier capture in two-dimensional materials: Beyond energy selection rules, Phys. Rev. B 98 (2018), 195411
[151] U. Thiele, J. H. Snoeijer, S. Trinschek, K. John, Equilibrium contact angle and adsorption layer properties with surfactants, Langmuir 34 (2018), 7210-7221
[150] S. Trinschek, K. John, U. Thiele, Modelling of surfactant-driven front instabilities in spreading bacterial colonies, Soft Matter 14 (2018), 4464-4476
[149] U. Thiele, Recent advances in and future challenges for mesoscopic hydrodynamic modelling of complex wetting, Colloids Surf. A 553 (2018), 487-495
[148] G.J. Janssen, P. Bielytskyi, D.G. Artiukhin, J. Neugebauer, H.J.M. de Groot, J. Matysik, A. Alia, Photochemically induced dynamic nuclear polarization NMR on photosystem II: donor cofactor observed in entire plant, Scientific Reports 8 (2018), 17853.
[147] J. Exner, S. Eusterwiemann, O. Janka, C. Doerenkamp, A. Massolle, O. Niehaus, C.G. Daniliuc, R. Pöttgen, J. Neugebauer, A. Studer, H. Eckert, Antiferromagnetic Ordering Based on Intermolecular Interactions via London Dispersion Interactions in Amphiphilic TEMPO Ammonium Salts, Phys. Chem. Chem. Phys. 20 (2018), 28979-28983.
[146] M. A. Öztürk, V. Cojocaru, R. C. Wade, Towards an ensemble view of the linker histone - nucleosome complex structure: A paradigm shift from one to many, Structure 26 (2018), 1050
[145] M. A. Öztürk, V. Cojocaru, R. C. Wade, Dependence of chromatosome structure on linker histone sequence and post-translational modifications, Biophys J. 114 (2018), 2363.
[144] K. Klahr, D. Schlüns, J. Neugebauer, Geometry Optimizations in a Subsystem DFT Formalism: A Benchmark Study, J. Chem. Theory Comput. 14 (2018), 5631-5644.
[143] S. Eusterwiemann, C. Doerenkamp, T. Dresselhaus, O. Janka, C.G. Daniliuc, R. Pöttgen, A. Studer, H. Eckert, J. Neugebauer, Ferro- or Antiferromagnetism? Heisenberg Chains in the Crystal Structures of Verdazyl Radicals, Phys. Chem. Chem. Phys. 20 (2018), 22902-22908.
[142] H. Klaasen, L. Liu, X. Meng, P.-A. Held, H.-Y. Gao, D. Barton, C. Mück-Lichtenfeld, J. Neugebauer, H. Fuchs, A. Studer, Reaction Selectivity in On-Surface Chemistry by Surface Coverage Control - Alkyne Dimerization versus Alkyne Trimerization, Chem. Eur. J. 24 (2018), 15303.
[141] M. Böckers, J. Neugebauer, Excitation Energies of Embedded Open-Shell Systems: Unrestricted Frozen-Density-Embedding Time-Dependent Density-Functional Theory, J. Chem. Phys. 149 (2018), 074102.
[140] D. Schnieders, J. Neugebauer, Accurate Embedding through Potential Reconstruction: A Comparison of Different Strategies, J. Chem. Phys. 149 (2018), 054103.
[139] F.W. Friese, C. Mück-Lichtenfeld, A. Studer, Remote C−H functionalization using radical translocating arylating groups, Nat Commun 9 (2018), 2808 .
[138] X. Cui, T. Winands, T. Koch, Y. Li, L. Zhang, N.L. Doltsinis, Z. Wang, Hexacene Diimides, J. Am. Chem. Soc. 140 (2018), 12175.
[137] 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.
[136] 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.
[135] 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.
[134] 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.
[133] 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.
[132] A. Bakker, A. Timmer, E. Kolodzeiski, M. Freitag, H.-Y. Gao, H. Mönig, S. Amirjalayer, F. Glorius, H. Fuchs, Elucidating the binding modes of N-heterocyclic carbenes on a gold surface, J. Am. Chem. Soc. 140 (2018), 11889.
[131] L. Liu, H. Klaasen, A. Timmer, H.-Y. Gao , D. Barton, H. Mönig , J. Neugebauer, H. Fuchs, A. Studer, α-Diazo Ketones in On-Surface Chemistry, J. Am. Chem. Soc. 140 (2018), 6000.
[130] A.Timmer, H. Moenig, M. Uphoff, O. Díaz Arado, S. Amirjalayer, H. Fuchs, Site-specific adsorption of aromatic molecules on a metal/ metal oxide phase boundary, Nano Letters 18 (2018), 4123.
[129] R. M. Kerber, J. M. Fitzgerald, X. Xiao, S. S. Oh, S. A. Maier, V. Giannini, D. E. Reiter, Interaction of an Archimedean spiral structure with orbital angular momentum light, New. J. Phys. 20 (2018), 095005.
[128] . ‘MULTIBAT: Unified workflow for fast electrochemical 3D simulations of lithium-ion cells combining virtual stochastic microstructures, electrochemical degradation models and model order reduction.’ Journal of Computational Science, 2018. [Accepted]
[127] D. G. Artiukhin, J. Neugebauer, Frozen-Density Embedding as a Quasi-Diabatization Tool: Charge-Localized States for Spin-Density Calculations, J. Chem. Phys. 148 (2018), 214104.
[126] M. Zheng, M. P. Waller, Yoink: an interaction-based partitioning API, J. Comput. Chem, 39 (2018), 799.
[125] M. H. S. Segler, M. Preuss, M. P. Waller, Planning chemical syntheses with deep neural networks and symbolic AI, Nature, 555 (2018), 604.
[124] Wang C, Srivastava Y, Jankowski A, Malik V, Wei Y, del Rosario R, Cojocaru V, Prabhakar S, Jauch R (2018), DNA mediated dimerization on a compact sequence signature controls enhancer engagement and regulation by FOXA1, Nucleic Acids Res.,(2018).
[123] L. Liu, H. Klaasen, A. Timmer, H.-Y. Gao, D. Barton, H. Mönig, J. Neugebauer, H. Fuchs, A. Studer, α-Diazo Ketones in On-Surface Chemistry, J. Am. Chem. Soc., 140 (2018), 6000.
[122] A. Massolle, T. Dresselhaus, S. Eusterwiemann, C. Doerenkamp, H. Eckert, A. Studer, J. Neugebauer, Towards reliable references for electron paramagnetic resonance parameters based on quantum chemistry: the case of verdazyl radicals, Phys. Chem. Chem. Phys., 20 (2018), 7661.
[121] J. P. Unsleber, T. Dresselhaus, K. Klahr, D. Schnieders, M. Böckers, D. Barton, J. Neugebauer, SERENITY: A Subsystem Quantum Chemistry Program, J. Comput. Chem., 39 (2018), 788.
[120] J. P. Unsleber, J. Neugebauer, R.H. Morris, DFT methods applied to answer the question: how accurate is the Ligand Acidity Constant method for estimating the pKa of transition metal hydride complexes MHXL4 when X is varied?, Dalton Trans., 47 (2018), 2739.
[119] S. Amirjalayer, A. Martinez-Cuezva, J. Berna, S. Woutersen, W. Buma, Photoinduced Pedalo-Type Motion in an Azodicarboxamide-Based Molecular Switch, Angew. Chem. Int. Ed., 57 (2018), 1792
2017
[118] S. Eusterwiemann, C. Doerenkamp, T. Dresselhaus, O. Janka, M. de Olieira, C.G. Daniliuc, H. Eckert, J. Neugebauer, R. Pöttgen, A. Studer, Strong Intermolecular Antiferromagnetic Verdazyl-Verdazyl Coupling in the Solid State, Phys. Chem. Chem. Phys., 19 (2017), 15681.
[117] A. Goez, J. Neugebauer, Embedding Methods in Quantum Chemistry. In: M. Wojcik, H. Nakatsuji, B. Kirtman, Y. Ozaki, eds., Frontiers of Quantum Chemistry, Springer, Tokyo (2017), pp. 139-179.
[116] Sliding drops -- ensemble statistics from single drop bifurcations. Phys. Rev. Lett., 119, 204501.
[115] W. Fan, T. Winands, N.L. Doltsinis, Y. Li, Z. Wang, Decatwistacene with a 170° Torsion, Angew. Chem. Int. Ed., 56 (2017), 15373.
[114] C. Hu, V. Malik, Y. K. Chang, V. Veerapandian, Y. Srivastava, Y.-H. Huang, L. Hou, V. Cojocaru, G. D. Stormo, R. Jauch, Coop-Seq Analysis Demonstrates that Sox2 Evokes Latent Specificities in the DNA Recognition by Pax6, J. Mol. Biol., 429 (2017), 3626.
[113] A. Arora, M. Drüppel, R. Schmidt, T. Deilmann, R. Schneider, M. R. Molas, P. Marauhn, S. M. de Vasconcellos, M. Potemski, M. Rohlfing and R. Bratschitsch, Interlayer excitons in a bulk van der Waals semiconductor, Nature Communications, 8 (2017), 639.
[112] M. Wilczek, J. Zhu, L. Chi, U. Thiele and S. V. Gurevich, Dip-coating with prestructured substrates: transfer of simple liquids and Langmuir–Blodgett monolayers, J. Phys.: Condens. Matter, 29 (2017), 014002.
[111] J. Keuter, K. Schwedtmann, A. Hepp, K. Bergander, O. Janka, C. Doerenkamp, H. Eckert, C. Mück-Lichtenfeld and F. Lips, Diradicaloid or Zwitterionic Character: The Non-Tetrahedral Unsaturated Compound [Si4{N(SiMe3)Dipp}4] with a Butterfly-type Si4 Substructure, Angew. Chem. Int. Ed., 56 (2017), 13866-13871.
[110] D. Hakobyan, V. Gerke, A. Heuer, Modeling of annexin A2—Membrane interactions by molecular dynamics simulations, PLoS ONE, 12 (2017), 1-21.
[109] A. Heuer, C. F. E. Schroer, D. Diddens, C. Rehwald and M. Blank-Burian, Nonlinear response from the perspective of energy landscapes and beyond, The European Physical Journal Special Topics, 226 (2017), 3061-3078.
[108] M. Biedermann and A. Heuer, Exploring the free energy gain of phase separation via Markov state modeling, J. Chem. Phys., 147 (2017), 034107.
[107] O. Buller, W. Tewes, A. J. Archer, A. Heuer, U. Thiele and S. V. Gurevich, Nudged elastic band calculation of the binding potential for liquids at interfaces, J. Chem. Phys., 147 (2017), 024701.
[106] J. B. Ernst, C. Schwermann, G. Yokota, M. Tada, S. Muratsugu, N. L. Doltsinis and F. Glorius, Molecular Adsorbates Switch on Heterogeneous Catalysis: Induction of Reactivity by N-Heterocyclic Carbenes, J. Am. Chem. Soc., 139 (2017), 9144-9147.
[105] D. H. de Jong and A. Heuer, The influence of solid scaffolds on flat and curved lipid membranes, AIP Advances, 7 (2017), 075007.
[104] H.-Y. Gao, P. A. Held, S. Amirjalayer, L. Liu, A. Timmer, B. Schirmer, O. Díaz Arado, H. Mönig, C. Mück-Lichtenfeld, J. Neugebauer, A. Studer and H. Fuchs, Intermolecular On-Surface σ-Bond Metathesis, J. Am. Chem. Soc., 139 (2017), 7012-7019.
[103] K. Martinewski, T. Holtrichter-Rößmann, C. Rösener, A. Hepp, E.-U. Würthwein and W. Uhl, Cooperative Activation of Isocyanates by Al–N-Based Active Lewis Pairs and the Generation of a C5 Chain by Simultaneous Formation of Two C–C Bonds, Chemistry Eur. J., 23 (2017), 6129-6141.
[102] L. Tebben, C. Mück-Lichtenfeld, G. Fernández, S. Grimme, A. Studer, From Additivity to Cooperativity in Chemistry: Can Cooperativity Be Measured?, Chemistry Eur. J., 23 (2017), 5864-5873.
[101] D. Barton, H.-Y. Gao, P. Alexander Held, A. Studer, H. Fuchs, N. L. Doltsinis, J. Neugebauer, Formation of Organometallic Intermediate States in On-Surface Ullmann Couplings, Chemistry Eur. J., 23 (2017), 6190-6197.
[100] S. Eusterwiemann, T. Dresselhaus, C. Doerenkamp, O. Janka, O. Niehaus, A. Massolle, C. G. Daniliuc, H. Eckert, R. Pöttgen, J. Neugebauer, A. Studer, Cooperative Magnetism in Crystalline N-Aryl-Substituted Verdazyl Radicals: First-Principles Predictions and Experimental Results, Chemistry Eur. J., 23 (2017), 6069-6082.
[99] M. K. Schmitt, O. Janka, O. Niehaus, T. Dresselhaus, R. Pöttgen, F. Pielnhofer, R. Weihrich, M. Krzhizhanovskaya, S. Filatov, R. Bubnova, L. Bayarjargal, B. Winkler, R. Glaum and H. Huppertz, Synthesis and Characterization of the High-Pressure Nickel Borate γ-NiB4O7, Inorg. Chem., 56 (2017), 4217-4228.
[98] M. Zheng, J. A. Kuriappan, M. P. Waller, Toward more efficient density-based adaptive QM/MM methods, Organometallics, 117 (2017), e25336.
[97] D. Paul, F. Heins, S. Krupski, A. Hepp, C. G. Daniliuc, K. Klahr, J. Neugebauer, F. Glorius, and F. E. Hahn, Synthesis and Reactivity of Intramolecularly NHC-Stabilized Germylenes and Stannylenes, Organometallics, 36 (2017), 1001-1008.
[96] W. Tewes, O. Buller, A. Heuer, U. Thiele and S. V. Gurevich, Comparing kinetic Monte Carlo and thin-film modeling of transversal instabilities of ridges on patterned substrates, J. Chem. Phys., 146 (2017), 094704.
[95] D. Ji, X. Xu, L. Jiang†, S. Amirjalayer, L. Jiang, Y. Zhen, Y. Zou, Y. Yao, H. Dong, J. Yu, H. Fuchs and W. Hu, Surface Polarity and Self-Structured Nanogrooves Collaboratively Oriented Molecular Packing for High Crystallinity toward Efficient Charge Transport, J. Am. Chem. Soc., 139 (2017), 2734-2740.
[94] D. Hakobyan and A. Heuer, 2D lattice model of a lipid bilayer: Microscopic derivation and thermodynamic exploration, J. Chem. Phys., 146 (2017), 064305.
[93] A. P. Hughes, U. Thiele and A. J. Archer, Influence of the fluid structure on the binding potential: Comparing liquid drop profiles from density functional theory with results from mesoscopic theory, J. Chem. Phys., 146 (2017), 064705.
[92] H. Yin, D. N. Sibley, U. Thiele, and A. J. Archer, Films, layers, and droplets: The effect of near-wall fluid structure on spreading dynamics, Phys. Rev. E, 95 (2017), 023104.
[91] 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 and H. Fuchs, Ballbot-type motion of N-heterocyclic carbenes on gold surfaces, Nature Chemistry, 9 (2017), 152-156.
[90] M. Ohlberger and F. Schindler, Non-conforming Localized Model Reduction with Online Enrichment: Towards Optimal Complexity in PDE Constrained Optimization in Finite Volumes for Complex Applications VIII - Hyperbolic, Elliptic and Parabolic Problems: FVCA 8, Lille, France, June 2017", Springer International Publishing, (2017), 357-365.
[89] 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., 46 (2017), 3160-3169.
[88] N. Sinha, L. Stegemann, T. T. Y. Tan, N. L. Doltsinis, C. A. Strassert and F. E. Hahn, Turn-On Fluorescence in Tetra-NHC Ligands by Rigidification through Metal Complexation: An Alternative to Aggregation-Induced Emission, Angew. Chem. Int. Ed., 56 (2017), 2785-2789.
[87] S. Nandi, S. R. McAnanama-Brereton, M. P. Waller, A. Anoop, A tabu-search based strategy for modeling molecular aggregates and binary reactions, Comp. Theor. Chem. 1111 (2017) 69.
[86] M. Zheng, M. P. Waller, ChemPreview: an augmented reality-based molecular interface, J. Mol. Graph. Model. 73 (2017) 18.
[85] M. H. S. Segler and M. P. Waller, Neural-Symbolic Machine Learning for Retrosynthesis and Reaction Prediction, Chem. Eur. J. 23 (2017) 5966.
[84] J. Yang, M. P. Waller, A hybrid dimer swarm optimizer, Comp. Theor. Chem. 1102 (2017) 98.
[83] S. Jerabek , C. KL Ng , G. Wu , M. J Arauzo-Bravo , K.-P. Kim, D. Esch, V. Malik, Y. Chen, S. Velychko, C. M. MacCarthy, X. Yang, V. Cojocaru, H. R. Schöler, R. Jauch, Changing POU dimerization preferences converts Oct6 into a pluripotency inducer, EMBO Reports 18 (2017), 319-333.
[82] D. Schlüns, M. Franchini, A. W. Götz, J. Neugebauer, C. R. Jacob, L. Visscher, Analytical Gradients for Subsystem-DFT within the Slater-Function-Based Amsterdam Density Functional Program, J. Comput. Chem. 38 (2017), 238.
[81] M. Zheng, J. R. Reimers, M. P. Waller and P. Afonine, Q|R: Quantum-based Refinement, Acta Crystallographica D73 (2017), 45.
[80] M. H. S. Segler and M. P. Waller, Modelling Chemcial Reasoning to Predict and Invent Reactions, Chem. Eur. J. 23 (2017) 6118.
2016
[79] V. Lesch, H. Montes-Campos, T. Méndez-Morales, L. J. Gallego, A. Heuer, Molecular dynamics analysis of the effect of electronic polarization on the structure and single-particle dynamics of mixtures of ionic liquids and lithium salts, J. Chem. Phys., 145 (2016), 204507.
[78] R. Hieronimus, S. Raschke, and A. Heuer, How to model the interaction of charged Janus particles, J. Chem. Phys., 145 (2016), 064303.
[77] M. Damyanova, U. Hohm, E. Balabanova and D. Barton, Thermophysical properties of CF4/O2 and SF6/O2 gas mixtures, J. Phys.: Conf. Ser., 700 (2016), 012011.
[76] F. Buß, P. Mehlmann, C. Mück-Lichtenfeld, K. Bergander, and F. Dielmann, Understanding molecular self-assembly of a diol compound by considering competitive interactions, J. Am. Chem. Soc., 138 (2016), 1840-1843.
[75] O. Díaz Arado, M. Luft, H. Mönig, P. A. Held, A. Studer, S. Amirjalayer and H. Fuchs , Understanding molecular self-assembly of a diol compound by considering competitive interactions, Phys. Chem. Chem. Phys., 18 (2016), 27390-27395 .
[74] R. van Leeuwen, J. Neugebauer, L. Visscher and F. M. Bickelhaupt, Editorial for PCCP themed issue “Developments in Density Functional Theory”, Phys. Chem. Chem. Phys., 18 (2016), 20864-20867 .
[73] M. Böckmann, 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.
[72] T. Dresselhaus, S. Eusterwiemann, D. R. Matuschek, C. G. Daniliuc, O. Janka, R. Pöttgen, A. Studer, J. Neugebauer, Black-Box Determination of Temperature-dependent Susceptibilities for Crystalline Organic Radicals with Complex Magnetic Topologies, Phys. Chem. Chem. Phys. 18 (2016), 28262-28273.
[71] A. Goez, J. Neugebauer, Benchmarking Electron Densities and Electrostatic Potentials of Proteins from the Three-Partition Frozen Density Embedding Method, J. Chem. Theory Comput. 12 (2016), 4843-4855.
[70] D. Paul, B. Beiring, M. Plois, N. Ortega, S. Kock, D. Schlüns, J. Neugebauer, R. Wolf, F. Glorius, A Cyclometalated Ruthenium-NHC Precatalyst for the Asymmetric Hydrogenation of (Hetero)arenes and its Activation Pathway, Organometallics 35 (2016), 3641-3646.
[69] D. Janssen-Müller, M. Fleige, D. Schlüns, M. Wollenburg, C. G. Daniliuc, J. Neugebauer, F. Glorius, NHC-Catalyzed Enantioselective Dearomatizing Hydroacylation of Benzofurans and Benzothiophenes for the Synthesis of Spirocycles, ACS Catal. 6 (2016), 5735-5739.
[68] 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.
[67] A. Goez, J. Neugebauer, Including protein density relaxation effects in first-principles embedding calculations of cofactor excitation energies, Mol. Phys. 115 (2016), 526-537.
[66] M. A. Öztürk, G. V. Pachov, R. C. Wade, V. Cojocaru, Conformational selection and dynamic adaptation upon linker histone binding to the nucleosome, Nucl. Acids Res. 44 (2016), 6599-6613.
[65] M. Zheng, M. P. Waller, Adaptive quantum mechanics/molecular mechanics methods, WIREs Comput. Mol. Sci. 6 (2016), 369-385.
[64] 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.
[63] A. Kovyrshin, J. Neugebauer, Analytical gradients for excitation energies from frozen-density embedding, Phys. Chem. Chem. Phys. 18 (2016), 20955-20975.
[62] L. Stricker, E. C. Fritz, M. Peterlechner, N. L. Doltsinis, B. J. Ravoo, Arylazopyrazoles as Light-Responsive Molecular Switches in Cyclodextrin-Based Supramolecular Systems, J. Am. Chem. Soc. 138 (2016) 4547-4554.
[61] J. Sanning, L. Stegemann, P. R. Ewen, C. Schwermann, C. G. Daniliuc, D. Zhang, 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. Mater. Chem. C 4 (2016), 2560-2565.
[60] S. Eusterwiemann, D. Matuschek, L. Stegemann, S. Klabunde, C. Do-erenkamp, C. G. Daniliuc, N. L. Doltsinis, C. A. Strassert, H. Eckert, A. Studer, Effect of the C(3)-Substituent in Verdazyl Radicals on their Profluorescent Behavior, Chimia 70 (2016), 172-176.
[59] J. P. Unsleber, J. Neugebauer, C. R. Jacob, No need for external orthogonality in subsystem density-functional theory, Phys. Chem. Chem. Phys. 18 (2016), 21001-21009.
[58] B. Jash, J. Neugebauer, J. Müller, Enantiospecific formation of a metal-mediated base pair inside a DNA duplex, Inorg. Chim. Acta 452 (2016) 181-187.
[57] M. Hartmann, Y. Li, C. Mück-Lichtenfeld, A. Studer, Generation of Aryl Radicals through Reduction of Hypervalent Iodine(III) Compounds with TEMPONa: Radical Alkene Oxyarylation, Chem. Eur. J. 22 (2016), 3485-3490.
[56] T. Winands, M. Böckmann, T. Schemme, P.-M. T. Ly, D. H. de Jong, Z. Wang, C. Denz, A. Heuer, 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.
[55] P. Scharf, B. Jash, J. A. Kuriappan, M. P. Waller, J. Müller, Sequence-Dependent Duplex Stabilization upon Formation of a Metal-Mediated Base Pair, Chem. Eur. J. 22 (2016), 295-301.
2015
[54] C. F. E. Schroer and A. Heuer Understanding the nonlinear dynamics of driven particles in supercooled liquids in terms of an effective temperature, J. Chem. Phys. 143 (2015), 224501.
[53] E.-C. Fritz, C. Nimphius, A. Goez, S. Würtz, M. Peterlechner, J. Neugebauer, F. Glorius, B. J. Ravoo Sequential Surface Modification of Au Nanoparticles: From Surface-Bound AgI Complexes to Ag0 Doping, Chemistry Eur. J. 21 (2015), 4541-4545.
[52] M. Ohlberger, F. Schindler, Error Control for the Localized Reduced Basis Multiscale Method with Adaptive On-Line Enrichment, SIAM J. Sci. Comput. 37 (2015), A2865-A2895.
[51] A. Goez, J. Neugebauer, A Local Variant of the Conductor-Like Screening Model for Fragment-Based Electronic-Structure Methods, J. Chem. Theory Comput. 11 (2015), 5277-5290.
[50] M. Böckmann, T. Schemme, D. H. de Jong, C. Denz, A. Heuer, N.L. Doltsinis, Structure of P3HT crystals, thin films, and solutions by UV/Vis spectral analysis, Phys.Chem. Chem. Phys. 17 (2015), 28616-28625.
[49] C. Honisch, T.-S. Lin, A. Heuer, U. Thiele, S. V. Gurevich, Instabilities of Layers of Deposited Molecules on Chemically Stripe Patterned Substrates: Ridges versus Drops, Langmuir 31 (2015), 10618-10631.
[48] T. Dresselhaus, J. Neugebauer, Part and whole in wavefunction/DFT embedding, Theor. Chem. Acc. 134 (2015), 97.
[47] C. Radunsky, J. Kösters, M. C. Letzel, S. Yogendra, C. Schwickert, S. Manck, B. Sarkar, R. Pöttgen, J. J. Weigand, J. Neugebauer, J. Müller, Dioxygen Activation by an in situ Reduced CuII Hydrazone Complex, Eur. J. Inorg. Chem. 2015 (2015), 4006-4012.
[46] M. Wilczek, W. B. H. Tewes, S. V. Gurevich, M. H. Köpf, L. F. Chi, U. Thiele, Modelling Pattern Formation in Dip-Coating Experiments, Math. Model. Nat. Phenom. 10 (2015), 44-60.
[45] D. G. Artiukhin, C. R. Jacob, J. Neugebauer, Excitation energies from frozen-density embedding with accurate embedding potentials, J. Chem. Phys. 142 (2015), 234101.
[44] F. Merino, B. Bouvier, V. Cojocaru, Cooperative DNA Recognition Modulated by an Interplay between Protein-Protein Interactions and DNA-Mediated Allostery, PLoS Comput. Biol. 11 (2015), e1004287.
[43] D. Matuschek, S. Eusterwiemann, L.Stegemann, C. Doerenkamp, B. Wibbeling, C. G. Daniliuc, N. L. Doltsinis, C. A. Strassert, H. Eckert, A. Studer, Profluorescent verdazyl radicals - synthesis and characterization, Chem. Sci. 6 (2015), 4712-4716.
[42] M. Böckmann, N. L. Doltsinis, 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. 11 (2015), 2429-2439.
[41] I. Sinha, A. Hepp, B. Schirmer, J. Kösters, J. Neugebauer, J. Müller, Regioselectivity of the C-Metalation of 6-Furylpurine: Importance of Directing Effects, Inorg. Chem. 54 (2015), 4183-4185.
[40] S. Tussing, L. Greb, S. Tamke, B. Schirmer, C. Muhle-Goll, B. Luy, J. Paradies, Autoinduced Catalysis and Inverse Equilibrium Isotope Effect in the Frustrated Lewis Pair Catalyzed Hydrogenation of Imines, Chem. Eur. J. 21 (2015), 8056-8059.
[39] M. Böckmann, 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.
[38] A. P. Hughes, U. Thiele, A. J. Archer, Liquid drops on a surface: Using density functional theory to calculate the binding potential and drop profiles and comparing with results from mesoscopic modelling, J. Chem. Phys. 142 (2015), 074702.
[37] X. Xu, U. Thiele, T. Qian, A Variational approach to thin film hydrodynamics of binary mixtures, J. Phys.: Condens. Matter 27 (2015), 085005.
[36] E.-C. Fritz, C. Nimphius, A. Goez, S. Würtz, M. Peterlechner, J. Neugebauer, F. Glorius, B. J. Ravoo, Sequential Surface Modification of Au Nanoparticles: From Surface-Bound AgI Complexes to Ag0 Doping, Chem. Eur. J. 21 (2015), 4541-4545.
[35] T. Dresselhaus, J. Neugebauer, S. Knecht, S. Keller, Y. Ma, M. Reiher, Self-consistent embedding of density-matrix renormalization group wavefunctions in a density functional environment, J. Chem. Phys. 142 (2015), .
[34] S. Murarka, J. Möbius, G. Erker, C. Mück-Lichtenfeld, A. Studer, TEMPO-mediated homocoupling of aryl Grignard reagents: mechanistic studies, Org. Biomol. Chem. 13 (2015), 2762-2767.
[33] D. Schlüns, K. Klahr, C. Mück-Lichtenfeld, L. Visscher, J. Neugebauer, Subsystem-DFT potential-energy curves for weakly interacting systems, Phys. Chem. Chem. Phys. 17 (2015), 14323-14341.
[32] J. Sanning, P. R. Ewen, L. Stegemann, J. Schmidt, C. G. Daniliuc, T. Koch, N. L. Doltsinis, D. Wegner, C. A. Strassert,
Scanning-Tunneling-Spectroscopy-Directed Design of Tailored Deep-Blue Emitters, Angew. Chem. Int. Ed. 54 (2015), 786-791.
[31] P. Henning, M. Ohlberger, B. Schweizer, Adaptive heterogeneous multiscale methods for immiscible two-phase flow in porous media, Computat. Geosci. 19 (2015), 99-114.
[30] S. Kaulmann, B. Flemisch, B. Haasdonk, K.-A. Lie, M. Ohlberger, The localized reduced basis multiscale method for two-phase flows in porous media, Int. J. Numer. Meth. Eng. (2015) 102, 1018-1040.
[29] P. Henning, M. Ohlberger, Error control and adaptivity for heterogeneous multiscale approximations of nonlinear monotone problems, Discrete Cont. Dyn. S. - Series S 8 (2015), 119-150.
2014
[28] P. R. Ewen, J. Sanning, T. Koch, N. L. Doltsinis, C. A. Strassert, 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.
[27] V. A. Azov, J. Cordes, D. Schlüter, T. Dülcks, M. Böckmann, N. L. Doltsinis, Light-Controlled Macrocyclization of Tetrathiafulvalene with Azobenzene: Designing an Optoelectronic Molecular Switch, J. Org. Chem. 79 (2014), 11714-11721.
[26] M. Wilczek, S. V. Gurevich, Locking of periodic patterns in Cahn-Hilliard models for Langmuir-Blodgett transfer, Phys. Rev. E 90 (2014), 042926.
[25] D. Barton, C. König, J. Neugebauer, Vibronic-structure tracking: A shortcut for vibrationally resolved UV/Vis-spectra calculations, J. Chem. Phys. 141 (2014), 164115.
[24] A. J. Archer, M. C. Walters, U. Thiele, E. Knobloch, Solidification in soft-core fluids: Disordered solids from fast solidification fronts, Phys. Rev. E 90 (2014), 042404.
[23] A. Dreuw, G. J. O. Beran, J. Neugebauer, Editorial: Calculation of Complex Bio- and Organic Systems: From Ground-State Reactivity and Spectroscopy to Excited-State Dynamics, ChemPhysChem 15 (2014), 3139-3140.
[22] M. H. Köpf, U. Thiele, Emergence of the bifurcation structure of a Langmuir–Blodgett transfer model, Nonlinearity 27 (2014), 2711-2734.
[21] C. Daday, C. König, J. Neugebauer, C. Filippi, Wavefunction in Density Functional Theory Embedding for Excited States: Which Wavefunctions, which Densities?, ChemPhysChem 15 (2014), 3205-3217.
[20] H. C. Nguyen, B. M. Szyja, 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.
[19] S. V. Gurevich, Time-delayed feedback control of breathing localized structures in a three-component reaction–diffusion system, Philos. T. Roy. Soc. A 2027 (2014), 20140014.
[18] A. G. Vladimirov, A. Pimenov, S. V. Gurevich, K. Panajotov, E. Averlant, M. Tlidi, Cavity solitons in vertical-cavity surface-emitting lasers, Philos. T. Roy. Soc. A 2027 (2014), 20140013.
[17] Y. Tsoumpas, S. Dehaeck, M. Galvagno, A. Rednikov, H. Ottevaere, U. Thiele, P. Colinet, Nonequilibrium Gibbs' Criterion for Completely Wetting Volatile Liquids, Langmuir 30 (2014), 11847-11852.
[16] A. Pototsky, U. Thiele, H. Stark, Stability of liquid films covered by a carpet of self-propelled surfactant particles, Phys. Rev. E 90 (2014), 030401(R).
[15] F. Merino, C. K. L. Ng, V. Veerapandian, H. R. Schöler, R. Jauch, V. Cojocaru, Structural Basis for the SOX-Dependent Genomic Redistribution of OCT4 in Stem Cell Differentiation, Structure 22 (2014), 1274-1286.
[14] A. P. Hughes, U. Thiele, A. J. Archer, An introduction to inhomogeneous liquids, density functional theory, and the wetting transition, Am. J. Phys. 82 (2014), 1119-1129.
[13] M. P. Waller, S. Kumbhar, J. Yang, A Density-Based Adaptive Quantum Mechanical/Molecular Mechanical Method, ChemPhysChem 15 (2014), 3218-3225.
[12] H.-Y. Gao, P. A. Held, M. Knor, C. Mück-Lichtenfeld, J. Neugebauer, A. Studer, H. Fuchs, Decarboxylative Polymerization of 2,6-Naphthalenedicarboxylic Acid at Surfaces, J. Am. Chem. Soc. 136 (2014), 9658-9663.
[11] D. Puzyrev, S. Yanchuk, A. G. Vladimirov, S. V. Gurevich, Stability of Plane Wave Solutions in Complex Ginzburg--Landau Equation with Delayed Feedback, SIAM J. Appl. Dyn. Syst. 13 (2014), 986-1009.
[10] H. A. Dijkstra, F. W. Wubs, A. K. Cliffe, E. Doedel, I. F. Dragomirescu, B. Eckhardt, A. Y. Gelfgat, A. L. Hazel, V. Lucarini, A. G. Salinger, E. T. Phipps, J. Sanchez-Umbria, H. Schuttelaars, L. S. Tuckerman, U. Thiele, Numerical Bifurcation Methods and their Application to Fluid Dynamics: Analysis beyond Simulation, Commun. Comput. Phys. 15 (2014), 1-45.
[9] S. Jeschke, H.-D. Wiemhöfer, C. Mück-Lichtenfeld, Computational study of structural properties of lithium cation complexes with carbamate-modified disiloxanes, Phys. Chem. Chem. Phys. 16 (2014), 14236-14243.
[8] R. Liedtke, F. Scheidt, J. Ren, B. Schirmer, A. J. P. Cardenas, C. G. Daniliuc, H. Eckert, T. H. Warren, S. Grimme, G. Kehr, G. Erker, Frustrated Lewis Pair Modification by 1,1-Carboboration: Disclosure of a Phosphine Oxide Triggered Nitrogen Monoxide Addition to an Intramolecular P/B Frustrated Lewis Pair, J. Am. Chem. Soc. 136 (2014), 9014-9027.
[7] R. A. Adler Yañez, G. Kehr, C. G. Daniliuc, B. Schirmer, G. Erker, Formation of a dihydroborole by catalytic isomerization of a divinylborane, Dalton Trans. 43 (2014), 10794-10800.
[6] D. Tseluiko, M. Galvagno, U. Thiele, Collapsed heteroclinic snaking near a heteroclinic chain in dragged meniscus problems, Eur. Phys. J. E 37 (2014), 33.
[5] A. Solovyeva, M. Pavanello, J. Neugebauer, Describing long-range charge-separation processes with subsystem density-functional theory, J. Chem. Phys. 140 (2014), 164103.
[4] M. Galvagno, D. Tseluiko, H. Lopez, U. Thiele, Continuous and Discontinuous Dynamic Unbinding Transitions in Drawn Film Flow, Phys. Rev. Lett. (2014), 112, 137803.
[3] A. Pototsky, U. Thiele, A. J. Archer, Coarsening modes of clusters of aggregating particles, Phys. Rev. E 89 (2014), 032144.
[2] A. Goez, C. R. Jacob, J. Neugebauer, Modeling environment effects on pigment site energies: Frozen density embedding with fully quantum-chemical protein densities, Comput. Theor. Chem. 1040-1041 (2014), 347-359.
[1] U. Thiele, Patterned deposition at moving contact lines, Adv. Colloid Interfac. 206 (2014), 399-413.