2017 · 2016 · 2015 · 2014


[79] 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.

[78] M. Zheng, M. P. Waller, ChemPreview: an augmented reality-based molecular interface, J. Mol. Graph. Model. 73 (2017) 18.

[77] M. H. S. Segler and M. P. Waller, Neural-Symbolic Machine Learning for Retrosynthesis and Reaction Prediction, Chem. Eur. J. 23 (2017) 5966.

[76] J. Yang, M. P. Waller, A hybrid dimer swarm optimizer, Comp. Theor. Chem. 1102 (2017) 98.

[75] 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.

[74] 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.

[73] M. Zheng, J. R. Reimers, M. P. Waller and P. Afonine, Q|R: Quantum-based Refinement, Acta Crystallographica D73 (2017), 45.

[72] M. H. S. Segler and M. P. Waller, Modelling Chemcial Reasoning to Predict and Invent Reactions, Chem. Eur. J. 23 (2017) 6118.


[71] 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.

[70] 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.

[69] 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.

[68] D. Paul, B. Beiring, M. Plois, N. Ortega, S. Kock, D. Schlüns, J. Neugebauer, R. Wolf, F. Glorius, A Cyclometallated Ruthenium-NHC Precatalyst for the Asymmetric Hydrogenation of (Hetero)arenes and its Activation Pathway, Organometallics 35 (2016), 3641-3646.

[67] 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.

[66] 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.

[65] A. Goez, J. Neugebauer, Including protein density relaxation effects in first-principles embedding calculations of cofactor excitation energies, Mol. Phys. 115 (2016), 526-537.

[64] 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.

[63] M. Zheng, M. P. Waller, Adaptive quantum mechanics/molecular mechanics methods, WIREs Comput. Mol. Sci. 6 (2016), 369-385.

[62] 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.

[61] A. Kovyrshin, J. Neugebauer, Analytical gradients for excitation energies from frozen-density embedding, Phys. Chem. Chem. Phys. 18 (2016), 20955-20975.

[60] 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.

[59] 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.

[58] 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.

[57] 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.

[56] 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.

[55] 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.

[54] 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.

[53] 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.


[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.