2023 · 2022 ·2021 · 2020 · 2019 · 2018 · 2017 · 2016 · 2015 · 2014


[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.


[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.


[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.


[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.


[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), 24926-24934selected 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 orbitalsTheor. 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


[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] Feinauer J, Hein S, Rave S, Schmidt S, Westhoff D et al. . 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


[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] Wilczek M., Tewes W., Engelnkemper S., Gurevich S.V., Thiele U., 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.


[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.


[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), 044111.

[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.


[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.