• 2024
• 2023
• 2022
• 2021
• 2020
• 2019
• 2018
• 2017
• 2016
• 2015
• 2014
• 2013
• 2012
• 2011
• 2010
• 2009
• 2008
• 2007
• 2006
• 2005
• 2004
• 2003
• 2002

2024

• Glikman, D; Wyszynski, L; Lindfeld, V; Hochstädt, S; Hansen, M R; Neugebauer, J; Schönhoff, M; Braunschweig, B;. (2024). Charge Regulation at the Nanoscale as Evidenced from Light-Responsive Nanoemulsions. Journal of the American Chemical Society, 146, 8362–8371. doi: 10.1021/jacs.3c14112.

2023

• Onneken, C.; Morack, T.; Soika, J.; Sokolova, O.; Niemeyer, N.; Mück-Lichtenfeld, C.; Daniliuc, C.G.; Neugebauer, J., & Gilmour, R. (2023). Light-enabled deracemization of cyclopropanes by Al-salen photocatalysis. Nature, 621, 753–759. doi: 10.1038/s41586-023-06407-8.
• Hellmann L., & Neugebauer J. (2023). Automatic Generation of Auxiliary Basis Sets in Spherical Representation Using the Cholesky Decomposition. Journal of Physical Chemistry A, 127(41), 8698–8711. doi: 10.1021/acs.jpca.3c04282.
• Tölle J.; Deilmann T.; Rohlfing M., & Neugebauer J. (2023). Erratum: Subsystem-Based GW/Bethe-Salpeter Equation (J. Chem. Theory Comput. (2021) 17:4 (2186−2199) DOI: 10.1021/acs.jctc.0c01307).: American Chemical Society. doi: 10.1021/acs.jctc.3c00172.
• Eschenbach P.; Niemeyer N., & Neugebauer J. (2023). Massively parallel fragment-based quantum chemistry for large molecular systems: the serestipy software. Canadian Journal of Chemistry, 101(9), 641–655. doi: 10.1139/cjc-2022-0243.
• Amanollahi Z.; Lampe L.; Bensberg M.; Neugebauer J., & Feldt M. (2023). On the accuracy of orbital based multi-level approaches for closed-shell transition metal chemistry. Physical Chemistry Chemical Physics, 25(6), 4635–4648. doi: 10.1039/d2cp05056k.
• Manha Veedu R.; Niemeyer N.; Bäumer N.; Kartha Kalathil K.; Neugebauer J., & Fernández G. (2023). Sterically Allowed H-type Supramolecular Polymerizations. Angewandte Chemie International Edition, 62(49), Article e202314211. doi: 10.1002/anie.202314211.
• Niemeyer N.; Eschenbach P.; Bensberg M.; Tölle J.; Hellmann L.; Lampe L.; Massolle A.; Rikus A.; Schnieders D.; Unsleber J.P., & Neugebauer J. (2023). The subsystem quantum chemistry program Serenity. WIREs / Wiley Interdisciplinary Reviews: Computational Molecular Science, 13(3). doi: 10.1002/wcms.1647.
• Martinez B J.A.; Paetow L.; Tölle J.; Shao X.; Ramos P.; Neugebauer J., & Pavanello M. (2023). Which Physical Phenomena Determine the Ionization Potential of Liquid Water? Journal of Physical Chemistry B, 127(24), 5470–5480. doi: 10.1021/acs.jpcb.2c07639.

2022

• Keuter J, Hepp A, Massolle A, Neugebauer J, Mück‐Lichtenfeld C, & Lips F. (2022). Synthesis and Reactivity of a Neutral Homocyclic Silylene. Angewandte Chemie - International Edition, 61(5), e202114485. doi: 10.1002/anie.202114485.
• Hellmann L.; Tölle J.; Niemeyer N., & Neugebauer J. (2022). Automated Generation of Optimized Auxiliary Basis Sets for Long-Range-Corrected TDDFT Using the Cholesky Decomposition. Journal of Chemical Theory and Computation, 18(5), 2959–2974. doi: 10.1021/acs.jctc.2c00131.
• Tölle J., & Neugebauer J. (2022). Erratum: The Seamless Connection of Local and Collective Excited States in Subsystem Time-Dependent Density Functional Theory (J. Phys. Chem. Lett. (2022) 13:4 (1003−1018) DOI: 10.1021/acs.jpclett.1c04023).: American Chemical Society. doi: 10.1021/acs.jpclett.2c00340.
• Bensberg M., & Neugebauer J. (2022). Orbital pair selection for relative energies in the domain-based local pair natural orbital coupled-cluster method. Journal of Chemical Physics, 157(6). doi: 10.1063/5.0100010.
• Niemeyer N.; Caricato M., & Neugebauer J. (2022). Origin invariant electronic circular dichroism in the length dipole gauge without London atomic orbitals. Journal of Chemical Physics, 156(15). doi: 10.1063/5.0088922.
• Eschenbach P.; Artiukhin D.G., & Neugebauer J. (2022). Reliable Isotropic Electron-Paramagnetic-Resonance Hyperfine Coupling Constants from the Frozen-Density Embedding Quasi-Diabatization Approach. Journal of Physical Chemistry A, 126(44), 8358–8368. doi: 10.1021/acs.jpca.2c04959.
• Bensberg M.; Türtscher P.L.; Unsleber J.P.; Reiher M., & Neugebauer J. (2022). Solvation Free Energies in Subsystem Density Functional Theory. Journal of Chemical Theory and Computation, 18(2), 723–740. doi: 10.1021/acs.jctc.1c00864.
• Eschenbach P., & Neugebauer J. (2022). Subsystem density-functional theory: A reliable tool for spin-density based properties. Journal of Chemical Physics, 157(13). doi: 10.1063/5.0103091.
• Tölle J., & Neugebauer J. (2022). The Seamless Connection of Local and Collective Excited States in Subsystem Time-Dependent Density Functional Theory. Journal of Physical Chemistry Letters, 13(4), 1003–1018. doi: 10.1021/acs.jpclett.1c04023.

2021

• Liu, L.; Klaasen, H.; Witteler, M. C.; Schulze Lammers, B.; Timmer, A.; Kong, H.; Mönig, H.; Gao, H.-Y.; Neugebauer, J.; Fuchs, H., & Studer, A. (2021). Polymerization of Silanes through Dehydrogenative Si–Si Bond Formation on Metal Surfaces. Nature Chemistry, 13, 350–357. doi: 10.1038/s41557-021-00651-z.
• Toelle J, Deilmann T, Rohlfing M, & Neugebauer J. (2021). Subsystem-Based GW/Bethe-Salpeter Equation. Journal of Chemical Theory and Computation, 17(4), 2186–2199. doi: 10.1021/acs.jctc.0c01307.
• Exner, J.; Maisuls, I.; Massolle, A.; Klabunde, S.; Hansen, M. R.; Strassert, C. A.; Neugebauer, J.; Eckert, H., & Studer, A. (2021). Electronic effects in profluorescent benzotriazinyl radicals: a combined experimental and theoretical study. Physical Chemistry Chemical Physics, 23(4), 2999–3007. doi: 10.1039/D0CP05732K.
• Bensberg M., & Neugebauer J. (2021). Direct orbital selection within the domain-based local pair natural orbital coupled-cluster method. Journal of Chemical Physics, 155(22). doi: 10.1063/5.0071347.
• Eschenbach P.; Artiukhin D.G., & Neugebauer J. (2021). Multi-state formulation of the frozen-density embedding quasi-diabatization approach. Journal of Chemical Physics, 155(17). doi: 10.1063/5.0070486.
• Massolle A., & Neugebauer J. (2021). Pragmatic Improvement of Magnetic Exchange Couplings from Subsystem Density-Functional Theory through Orthogonalization of Subsystem Orbitals. Journal of Physical Chemistry C, 125(11), 6176–6188. doi: 10.1021/acs.jpcc.0c10303.
• Scholz L., & Neugebauer J. (2021). Protein Response Effects on Cofactor Excitation Energies from First Principles: Augmenting Subsystem Time-Dependent Density-Functional Theory with Many-Body Expansion Techniques. Journal of Chemical Theory and Computation, 17(10), 6105–6121. doi: 10.1021/acs.jctc.1c00551.
• Tegethoff V.; Ar T.; Schulte To Brinke C.; Schirmer B.; Neugebauer J.; Hahn F.E. (2021). Synthesis of Ruthenium(II) Complexes Bearing Macrocyclic [11]ane-P2CNHCLigands by a Template-Controlled Domino Reaction. Organometallics, 40(5), 606–617. doi: 10.1021/acs.organomet.0c00812.
• Artiukhin D.G.; Eschenbach P.; Matysik J., & Neugebauer J. (2021). Theoretical Assessment of Hinge-Type Models for Electron Donors in Reaction Centers of Photosystems i and II as well as of Purple Bacteria. Journal of Physical Chemistry B, 125(12), 3066–3079. doi: 10.1021/acs.jpcb.0c10656.
• Meng X, Klaasen H, Viergutz L, Schulze Lammers B, Witteler MC, Mönig H, Amirjalayer S, Liu L, Neugebauer J, Gao H, Studer A, & Fuchs H. (2021). Azo bond formation on metal surfaces. Angewandte Chemie - International Edition, 60(3), 1458–1464. doi: 10.1002/anie.202011858.

2020

• Li W, Wagener T, Hellmann L, Daniliuc CG, Mück-Lichtenfeld C, Neugebauer J, & Glorius F. (2020). Design of Ru(II)-NHC-Diamine Precatalysts Directed by Ligand Cooperation: Applications and Mechanistic Investigations for Asymmetric Hydrogenation. Journal of the American Chemical Society, 142(15), 7100–7107. doi: 10.1021/jacs.0c00985.
• Ren, J.; Klaasen, H.; Witteler, M. C.; Viergutz, L.; Neugebauer, J.; Gao, H.-Y.; Studer, A., & Fuchs, H. (2020). Aryl Triflates in On-Surface Chemistry. Chemistry - A European Journal, 26, 16727–16732. doi: 10.1002/chem.202002486.
• Scholz L.; Tölle J., & Neugebauer J. (2020). Analysis of environment response effects on excitation energies within subsystem-based time-dependent density-functional theory. International Journal of Quantum Chemistry, 120(21). doi: 10.1002/qua.26213.
• Janssen G.J.; Eschenbach P.; Kurle P.; Bode B.E.; Neugebauer J.; de Groot H.J.M.; Matysik J., & Alia A. (2020). Analysis of the electronic structure of the primary electron donor of photosystem I of Spirodela oligorrhiza by photochemically induced dynamic nuclear polarization (photo-CIDNP) solid-state nuclear magnetic resonance (NMR). Magnetic Resonance, 1(2), 261–274. doi: 10.5194/mr-1-261-2020.
• Niemeyer N.; Tölle J., & Neugebauer J. (2020). Approximate versus Exact Embedding for Chiroptical Properties: Reconsidering Failures in Potential and Response. Journal of Chemical Theory and Computation, 16(5), 3104–3120. doi: 10.1021/acs.jctc.0c00125.
• Artiukhin D.G.; Eschenbach P., & Neugebauer J. (2020). Computational Investigation of the Spin-Density Asymmetry in Photosynthetic Reaction Center Models from First Principles. Journal of Physical Chemistry B, 124(24), 4873–4888. doi: 10.1021/acs.jpcb.0c02827.
• Bensberg M., & Neugebauer J. (2020). Density functional theory based embedding approaches for transition-metal complexes. Physical Chemistry Chemical Physics, 22(45), 26093–26103. doi: 10.1039/d0cp05188h.
• Tölle J.; Cupellini L.; Mennucci B., & Neugebauer J. (2020). Electronic couplings for photo-induced processes from subsystem time-dependent density-functional theory: The role of the diabatization. Journal of Chemical Physics, 153(18). doi: 10.1063/5.0022677.
• Bensberg M., & Neugebauer J. (2020). Orbital alignment for accurate projection-based embedding calculations along reaction paths. Journal of Chemical Theory and Computation, 16(6), 3607–3619. doi: 10.1021/acs.jctc.0c00104.
• Massolle A., & Neugebauer J. (2020). Subsystem density-functional theory for interacting open-shell systems: Spin densities and magnetic exchange couplings. Faraday Discussions, 224, 201–226. doi: 10.1039/d0fd00063a.

2019

• Das R; Blumberg J; Daniliuc C; Schnieders D; Neugebauer J; Han Y, & Hahn F. (2019). Regioselective N- And C-Metalation of Neutral 2-Halogenobenzimidazole Derivatives. Organometallics, 38(17), 3278–3285. doi: 10.1021/acs.organomet.9b00357.
• Paul S.; Roy U.; Böckers M.; Neugebauer J.; Alia A., & Matysik J. (2019). 15N photo-CIDNP MAS NMR analysis of a bacterial photosynthetic reaction center of Rhodobacter sphaeroides wildtype. Journal of Chemical Physics, 151(19). doi: 10.1063/1.5128783.
• Bensberg M., & Neugebauer J. (2019). Automatic basis-set adaptation in projection-based embedding. Journal of Chemical Physics, 150(18), Article 184104. doi: 10.1063/1.5084550.
• Bensberg M., & Neugebauer J. (2019). Direct orbital selection for projection-based embedding. Journal of Chemical Physics, 150(21), Article 214106. doi: 10.1063/1.5099007.
• Bensberg M., & Neugebauer J. (2019). Erratum: "Automatic basis-set adaptation in projection-based embedding" (Journal of Chemical Physics (2019) 150 (184104) DOI: 10.1063/1.5084550).: American Institute of Physics. doi: 10.1063/1.5121599.
• Tölle J.; Böckers M., & Neugebauer J. (2019). Exact subsystem time-dependent density-functional theory. Journal of Chemical Physics, 150(18), Article 181101. doi: 10.1063/1.5097124.
• Tölle J.; Böckers M.; Niemeyer N., & Neugebauer J. (2019). Inter-subsystem charge-transfer excitations in exact subsystem time-dependent density-functional theory. Journal of Chemical Physics, 151(17), Article 174109. doi: 10.1063/1.5121908.
• Schnieders D.; Tsui B.T.H.; Sung M.M.H.; Bortolus M.R.; Schrobilgen G.J.; Neugebauer J.; Morris R.H. (2019). Metal Hydride Vibrations: The Trans Effect of the Hydride. Inorganic Chemistry, 58(18), 12467–12479. doi: 10.1021/acs.inorgchem.9b02302.
• Börner M.C., & Neugebauer J. (2019). Optimizing bidentate N-heterocyclic carbene ligands for the modification of late transition metal surfaces-new insights through theory. Physical Chemistry Chemical Physics, 21(45), 24926–24934. doi: 10.1039/c9cp03840j.

2018

• Unsleber J., Dresselhaus T., Klahr K., Schnieders D., Böckers M., Barton D., & Neugebauer J. (2018). Serenity: A subsystem quantum chemistry program. Journal of Computational Chemistry, 39. doi: 10.1002/jcc.25162.
• Klahr K, Schlüns D, & Neugebauer J. (2018). Geometry Optimizations in a Subsystem Density Functional Theory Formalism: A Benchmark Study. Journal of Chemical Theory and Computation, 14(11), 5631–5644. doi: 10.1021/acs.jctc.8b00475.
• Exner J, Eusterwiemann S, janka O, Doerenkamp C, Massolle A, Niehaus O, Daniliuc CG, Pöttgen R, Neugebauer J, Studer A, & Eckert H. (2018). Antiferromagnetic ordering based on intermolecular London dispersion interactions in amphiphilic TEMPO ammonium salts. Physical Chemistry Chemical Physics, Issue 46, 2018. doi: 10.1039/C8CP05837G.
• Böckers M, & Neugebauer J. (2018). Excitation energies of embedded open-shell systems: Unrestricted frozen-density-embedding time-dependent density-functional theory. Journal of Chemical Physics, 149(7), Article 074102. doi: 10.1063/1.5040233.
• Liu, L.; Klaasen, H.; Timmer, A.; Gao, H.-Y.; Barton, D.; Mönig, H.; Neugebauer, J.; Fuchs, H., & Studer, A. (2018). α-Diazo Ketones in On-Surface Chemistry. Journal of the American Chemical Society, 140, 6000–6005. doi: 10.1021/jacs.8b02599.
• Unsleber, Jan P.; Neugebauer, Johannes; Morris, & Robert H. (2018). 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 transactions (Cambridge, England : 2003), 47, 2739–2747. doi: 10.1039/c7dt03473c.
• Schnieders D., & Neugebauer J. (2018). Accurate embedding through potential reconstruction: A comparison of different strategies. Journal of Chemical Physics, 149(5), Article 054103. doi: 10.1063/1.5037638.
• Unsleber J.; Neugebauer J., & Morris R. (2018). DFT methods applied to answer the question: How accurate is the ligand acidity constant method for estimating the p: K a of transition metal hydride complexes MHXL4 when X is varied? Dalton Transactions, 47(8), 2739–2747. doi: 10.1039/c7dt03473c.
• Artiukhin D., & Neugebauer J. (2018). Frozen-density embedding as a quasi-diabatization tool: Charge-localized states for spin-density calculations. Journal of Chemical Physics, 148(21), Article 214104. doi: 10.1063/1.5023290.
• Janssen G.; Bielytskyi P.; Artiukhin D.; Neugebauer J.; de Groot H.; Matysik J., & Alia A. (2018). Photochemically induced dynamic nuclear polarization NMR on photosystem II: donor cofactor observed in entire plant. Scientific Reports, 8(1), 17853. doi: 10.1038/s41598-018-36074-z.
• Klaasen H.; Liu L.; Meng X.; Held P.; Gao H.; Barton D.; Mück-Lichtenfeld C.; Neugebauer J.; Fuchs H., & Studer A. (2018). Reaction Selectivity in On-Surface Chemistry by Surface Coverage Control—Alkyne Dimerization versus Alkyne Trimerization. Chemistry - A European Journal, 24(57), 15303–15308. doi: 10.1002/chem.201802848.
• Massolle A.; Dresselhaus T.; Eusterwiemann S.; Doerenkamp C.; Eckert H.; Studer A., & Neugebauer J. (2018). Towards reliable references for electron paramagnetic resonance parameters based on quantum chemistry: The case of verdazyl radicals. Physical Chemistry Chemical Physics, 20(11), 7661–7675. doi: 10.1039/c7cp05657e.

2017

• Gao H., Held P., Amirjalayer S., Liu L., Timmer A., Schirmer B., Díaz Arado O., Mönig H., Mück-Lichtenfeld C., Neugebauer J., Studer A., & Fuchs H. (2017). Intermolecular On-Surface σ-Bond Metathesis. Journal of the American Chemical Society, 139(20), 7012–7019. doi: 10.1021/jacs.7b02430.
• Goez Albrecht, Neugebauer Johannes. (2017). Embedding Methods in Quantum Chemistry. In Kirtman B., Nakatsuji H., Ozaki Y., Wojcik M.J. (Eds.), Frontiers of Quantum Chemistry Tokyo: Springer VDI Verlag. [online first]
• Barton D., Gao H., Held P., Studer A., Fuchs H., Doltsinis N., & Neugebauer J. (2017). Formation of Organometallic Intermediate States in On-Surface Ullmann Couplings. Chemistry - A European Journal, 23(25), 6190–6197. doi: 10.1002/chem.201605802.
• Schlüns D., Franchini M., Götz A., Neugebauer J., Jacob C., & Visscher L. (2017). Analytical gradients for subsystem density functional theory within the slater-function-based amsterdam density functional program. Journal of Computational Chemistry, 38(4), 238–249. doi: 10.1002/jcc.24670.
• Artiukhin D., Stein C., Reiher M., & Neugebauer J. (2017). Quantum Chemical Spin Densities for Radical Cations of Photosynthetic Pigment Models. Photochemistry and Photobiology, 93(3), 815–833. doi: 10.1111/php.12757.
• Eusterwiemann S; Dresselhaus T; Doerenkamp C; Janka O; Niehaus O; Massolle A; Daniliuc C; Eckert H; Pöttgen R; Neugebauer J, & Studer A. (2017). Cooperative Magnetism in Crystalline N-Aryl-Substituted Verdazyl Radicals: First-Principles Predictions and Experimental Results. Chemistry - A European Journal, 23(25), 6069–6082. doi: 10.1002/chem.201700988.
• Metternich J.B.; Artiukhin D.G.; Holland M.C.; Von Bremen-Kuhne M.; Neugebauer J., & Gilmour R. (2017). Photocatalytic E → Z isomerization of polarized alkenes inspired by the visual cycle: Mechanistic dichotomy and origin of selectivity. Journal of Organic Chemistry, 82(19), 9955–9977. doi: 10.1021/acs.joc.7b01281.

2016

• Jash B, Neugebauer J, & Müller J. (2016). Enantiospecific formation of a metal-mediated base pair inside a DNA duplex. Inorganica Chimica Acta, 452, 181–187. doi: 10.1016/j.ica.2016.02.012.
• Unsleber J., Neugebauer J., & Jacob C. (2016). No need for external orthogonality in subsystem density-functional theory. Physical Chemistry Chemical Physics, 18(31), 21001–21009. doi: 10.1039/c6cp00332j.
• Van Leeuwen R., Neugebauer J., Visscher L., & Bickelhaupt F. (2016). Editorial for PCCP themed issue "developments in Density Functional Theory". Physical Chemistry Chemical Physics, 18(31), 20864–20867. doi: 10.1039/c6cp90143c.
• Goez A., & Neugebauer J. (2016). Benchmarking Electron Densities and Electrostatic Potentials of Proteins from the Three-Partition Frozen Density Embedding Method. Journal of Chemical Theory and Computation, 12(10), 4843–4855. doi: 10.1021/acs.jctc.6b00590.
• Kovyrshin A., & Neugebauer J. (2016). Analytical gradients for excitation energies from frozen-density embedding. Physical Chemistry Chemical Physics, 18(31), 20955–20975. doi: 10.1039/c6cp00392c.
• Paul D., Beiring B., Plois M., Ortega N., Kock S., Schlüns D., Neugebauer J., Wolf R., & Glorius F. (2016). A Cyclometalated Ruthenium-NHC Precatalyst for the Asymmetric Hydrogenation of (Hetero)arenes and Its Activation Pathway. Organometallics, 35(20), 3641–3646. doi: 10.1021/acs.organomet.6b00702.
• Held P., Gao H., Liu L., Mück-Lichtenfeld C., Timmer A., Mönig H., Barton D., Neugebauer J., Fuchs H., & Studer A. (2016). On-Surface Domino Reactions: Glaser Coupling and Dehydrogenative Coupling of a Biscarboxylic Acid To Form Polymeric Bisacylperoxides. Angewandte Chemie - International Edition, 55(33), 9777–9782. doi: 10.1002/anie.201602859.
• Goez A., & Neugebauer J. (2016). Including protein density relaxation effects in first-principles embedding calculations of cofactor excitation energies. Molecular Physics, 2017(null), 526–537. doi: 10.1080/00268976.2016.1199823.

2015

• Radunsky C, Kösters J, Letzel MC, Yogendra S, Schwickert C, Manck S, Sarkar B, Pöttgen R, Weigand JJ, Neugebauer J, & Müller J. (2015). Dioxygen Activation by an in situ Reduced Cu^II Hydrazone Complex. European Journal of Inorganic Chemistry, 2015, 4006–4012. doi: 10.1002/ejic.201500556.
• Sinha I, Hepp A, Schirmer B, Kösters J, Neugebauer J, & Müller J. (2015). Regioselectivity of the C-Metalation of 6-Furylpurine: Importance of Directing Effects. Journal of the American Chemical Society, 54, 4183–4185. doi: 10.1021/acs.inorgchem.5b00450.
• Artiukhin D., Jacob C., & Neugebauer J. (2015). Excitation energies from frozen-density embedding with accurate embedding potentials. Journal of Chemical Physics, 142(23), 234101. doi: 10.1063/1.4922429.
• Dresselhaus T., & Neugebauer J. (2015). Part and whole in wavefunction/DFT embedding. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 134(8), 97. doi: 10.1007/s00214-015-1697-4.
• Dresselhaus T., Neugebauer J., Knecht S., Keller S., Ma Y., & Reiher M. (2015). Erratum: "Self-consistent embedding of density-matrix renormalization group wavefunctions in a density functional environment" [J. Chem. Phys. 142, 044111 (2015)]. Journal of Chemical Physics, 142(18), 189901. doi: 10.1063/1.4921162.
• Goez A., & Neugebauer J. (2015). A Local Variant of the Conductor-Like Screening Model for Fragment-Based Electronic-Structure Methods. Journal of Chemical Theory and Computation, 11(11), 5277–5290. doi: 10.1021/acs.jctc.5b00832.
• Dresselhaus T, Neugebauer J, Knecht S, Keller S, Ma Y, & Reiher M. (2015). Self-Consistent Embedding of Density-Matrix Renormalization Group Wavefunctions in a Density Functional Environment. Journal of Chemical Physics, 142, 044111. doi: 10.1063/1.4906152.
• Fritz E.C., Nimphius C., Goez A., Würtz S, , Peterlechner M., Neugebauer J., Glorius F., Ravoo B.J. (2015). Sequential Surface Modification of Au Nanoparticles: From Surface-Bound AgI Complexes to Ag0 Doping. Chemistry - A European Journal, 2015(21 (12)), 4541–4545. doi: 10.1002/chem.201406396.

2014

• Solovyeva, Alisa A., Pavanello, Michele M., Neugebauer, Johannes J.,. (2014). Describing long-range charge-separation processes with subsystem density-functional theory. Journal of Chemical Physics, 140(16), 164103. doi: 10.1063/1.4871301.
• Daday, Csaba C., König, Carolin C., Neugebauer, Johannes J., Filippi, Claudia C.,. (2014). Wavefunction in density functional theory embedding for Excited states: Which wavefunctions, which densities? ChemPhysChem, 15(15), 3217. doi: 10.1002/cphc.201402459.
• Barton, Dennis D., König, Carolin C., Neugebauer, Johannes J.,. (2014). Vibronic-structure tracking: A shortcut for vibrationally resolved UV/Vis-spectra calculations. Journal of Chemical Physics, 141(16), 164115. doi: 10.1063/1.4898665.
• Dreuw, Andreas A., Beran, Gregory J O G.J.O., Neugebauer, Johannes J.,. (2014). Calculation of complex bio- and organic systems: From ground-state reactivity and spectroscopy to Excited-State dynamics. ChemPhysChem, 15(15), 3140. doi: 10.1002/cphc.201402644.
• Gao HY, P. Held PA, Knor M, Mück-Lichtenfeld C, Neugebauer J, Studer A, & Fuchs H. (2014). Decarboxylative Polymerization of 2,6-Naphthalenedicarboxylic Acid at Surfaces. Journal of the American Chemical Society, 136(27), 9658–9663. doi: 10.1021/ja5033875.
• Goez A., Jacob C.R., & Neugebauer J. (2014). Modeling environment effects on pigment site energies: Frozen density embedding with fully quantum-chemical protein densities. Computational and Theoretical Chemistry, 1040-1041(null), 347–359. doi: 10.1016/j.comptc.2014.02.009.

2013

• König C, & Neugebauer J. (2013). Protein effects on the optical spectrum of the Fenna-Matthews-Olson complex from fully quantum chemical calculations. Journal of Chemical Theory and Computation, 9(3), 1808–1820. doi: 10.1021/ct301111q.
• König C, & Neugebauer J. (2013). Exciton coupling mechanisms analyzed with subsystem TDDFT: Direct vs pseudo exchange effects. Journal of Physical Chemistry B, 117(13), 3480–3487. doi: 10.1021/jp3105419.
• König C, Schlüter N, & Neugebauer J. (2013). Direct determination of exciton couplings from subsystem time-dependent density-functional theory within the Tamm-Dancoff approximation. Journal of Chemical Physics, 138(3), 034104. doi: 10.1063/1.4774117.
• Pavanello M, Van Voorhis T, Visscher L, & Neugebauer J. (2013). An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings. Journal of Chemical Physics, 138(5), 054101. doi: 10.1063/1.4789418.
• Neugebauer Johannes. (2013). Orbital-Free Embedding Calculations of Electronic Spectra. In Wesolowski Tomasz A., Wang Yan Alexander (Eds.), Recent Progress in Orbital-Free Density Functional Theory (pp. 323–354). Singapore: World Scientific Publishing. doi: 10.1142/9789814436731_0011.
• Jacob C.R., & Neugebauer J. (2013). Subsystem density-functional theory. WIREs / Wiley Interdisciplinary Reviews: Computational Molecular Science, null(null). doi: 10.1002/wcms.1175.
• Daday C., Konig C., Valsson O., Neugebauer J., & Filippi C. (2013). State-specific embedding potentials for excitation-energy calculations. Journal of Chemical Theory and Computation, 9(5), 2355–2367. doi: 10.1021/ct400086a.
• Neugebauer Johannes. (2013). Trendbericht Theoretische Chemie 2012 - Subsystem- und Einbettungsverfahren. Nachrichten aus der Chemie, 61, 320–322. doi: 10.1002/nadc.201390090.

2012

• Solovyeva A, Pavanello M, & Neugebauer J. (2012). Spin densities from subsystem density-functional theory: Assessment and application to a photosynthetic reaction center complex model. Journal of Chemical Physics, 136(19), 194104/1–194104/14. doi: 10.1063/1.4709771.
• Weymuth T, Haag MP, Kiewisch K, Luber S, Schenk S, Jacob CR, Herrmann C, Neugebauer J, & Reiher M. (2012). MOVIPAC: Vibrational spectroscopy with a robust meta-program for massively parallel standard and inverse calculations. Journal of Computational Chemistry, 33(27), 2186–2198. doi: 10.1002/jcc.23036.
• Eisenmayer TJ, De Groot HJM, Van De Wetering E, Neugebauer J, & Buda F. (2012). Mechanism and reaction coordinate of directional charge separation in bacterial reaction centers. Journal of Physical Chemistry Letters, 3(6), 694–697. doi: 10.1021/jz201695p.
• Kovyrshin A, Angelis FD, & Neugebauer J. (2012). Selective TDDFT with automatic removal of ghost transitions: application to a perylene-dye-sensitized solar cell model. Physical Chemistry Chemical Physics, 14, 8608–8619. doi: 10.1039/c2cp40840f.
• König C, & Neugebauer J. (2012). Quantum chemical description of absorption properties and excited-state processes in photosynthetic systems. ChemPhysChem, 13(2), 386–425. doi: 10.1002/cphc.201100408.

2011

• Neugebauer J, Veldstra J, & Buda F. (2011). Theoretical spectroscopy of astaxanthin in crustacyanin proteins: Absorption, circular dichroism, and nuclear magnetic resonance. Journal of Physical Chemistry B, 115(12), 3216–3225. doi: 10.1021/jp111579u.
• Fux S, Jacob CR, Neugebauer J, Visscher L, & Reiher M. (2011). Response to Comment on Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds' [J. Chem. Phys. 135, 027101 (2011)]. Journal of Chemical Physics, 135(2), 027102/1–027102/2. doi: 10.1063/1.3609109.
• Kovyrshin A, & Neugebauer J. (2011). Potential-energy surfaces of local excited states from subsystem- and selective Kohn-Sham-TDDFT. Chemical Physics, 391(1), 147–156. doi: 10.1016/j.chemphys.2011.02.007.
• König C, & Neugebauer J. (2011). First-principles calculation of electronic spectra of light-harvesting complex II. Physical Chemistry Chemical Physics, 13(22), 10475–10490. doi: 10.1039/c0cp02808h.
• Boereboom JM, Van Hemert MC, & Neugebauer J. (2011). The resonance raman spectra of spheroidene revisited with a first-principles approach. ChemPhysChem, 12(17), 3157–3169. doi: 10.1002/cphc.201100545.
• Pavanello M, & Neugebauer J. (2011). Modelling charge transfer reactions with the frozen density embedding formalism. Journal of Chemical Physics, 135(23), 234103/1–234103/13. doi: 10.1063/1.3666005.
• Pavanello M, & Neugebauer J. (2011). Linking the historical and chemical definitions of diabatic states for charge and excitation energy transfer reactions in condensed phase. Journal of Chemical Physics, 135(13), 134113/1–134113/6. doi: 10.1063/1.3645181.

2010

• Kovyrshin A, & Neugebauer J. (2010). State-selective optimization of local excited electronic states in extended systems. Journal of Chemical Physics, 133(17), 174114/1–174114/14. doi: 10.1063/1.3488230.
• Rohmer T, Lang C, Bongards C, Gupta KBSS, Neugebauer J, Hughes J, Gärtner W, & Matysik J. (2010). Phytochrome as molecular machine: Revealing chromophore action during the Pfr → Pr photoconversion by magic-angle spinning NMR spectroscopy. Journal of the American Chemical Society, 132(12), 4431–4437. doi: 10.1021/ja9108616.
• Schmierer T, Laimgruber S, Haiser K, Kiewisch K, Neugebauer J, & Gilch P. (2010). Femtosecond spectroscopy on the photochemistry of ortho-nitrotoluene. Physical Chemistry Chemical Physics, 12(48), 15653–15664. doi: 10.1039/c004025h.
• Luber S, Neugebauer J, & Reiher M. (2010). Enhancement and de-enhancement effects in vibrational resonance Raman optical activity. Journal of Chemical Physics, 132(4), 044113/1–044113/16. doi: 10.1063/1.3300069.
• Neugebauer J. (2010). Chromophore-specific theoretical spectroscopy: From subsystem density functional theory to mode-specific vibrational spectroscopy. Physics Reports, 489(1-3), 1–87. doi: 10.1016/j.physrep.2009.12.001.
• Neugebauer J, Curutchet C, Muñoz-Losa A, & Mennucci B. (2010). A subsystem TDDFT approach for solvent screening effects on excitation energy transfer couplings. Journal of Chemical Theory and Computation, 6(6), 1843–1851. doi: 10.1021/ct100138k.
• Fux S, Jacob CR, Neugebauer J, Visscher L, & Reiher M. (2010). Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds. Journal of Chemical Physics, 132(16), 164101/1–164101/18. doi: 10.1063/1.3376251.

2009

• Luber S, Neugebauer J, & Reiher M. (2009). Intensity tracking for theoretical infrared spectroscopy of large molecules. Journal of Chemical Physics, 130(6), 064105/1–064105/13. doi: 10.1063/1.3069834.
• Daviso E, Prakash S, Alia A, Gast P, Neugebauer J, Jeschke G, & Matysik J. (2009). The electronic structure of the primary electron donor of reaction centers of purple bacteria at atomic resolution as observed by photo-CIDNP13C NMR. Proceedings of the National Academy of Sciences of the United States of America (PNAS), 106(52), 22281–22286. doi: 10.1073/pnas.0908608106.
• Neugebauer J. (2009). Subsystem-based theoretical spectroscopy of biomolecules and biomolecular assemblies. ChemPhysChem, 10(18), 3148–3173. doi: 10.1002/cphc.200900538.
• Neugebauer J. (2009). On the calculation of general response properties in subsystem density functional theory. Journal of Chemical Physics, 131(8), 084104/1–084104/12. doi: 10.1063/1.3212883.
• Kiewisch K, Luber S, Neugebauer J, & Reiher M. (2009). Intensity tracking for vibrational spectra of large molecules. CHIMIA, 63(5), 270–274. doi: 10.2533/chimia.2009.270.

2008

• Kiewisch K, Eickerling G, Reiher M, & Neugebauer J. (2008). Topological analysis of electron densities from Kohn-Sham and subsystem density functional theory. Journal of Chemical Physics, 128(4), 044114/1–044114/15. doi: 10.1063/1.2822966.
• Laimgruber S, Schmierer T, Gilch P, Kiewisch K, & Neugebauer J. (2008). The ketene intermediate in the photochemistry of ortho-nitrobenzaldehyde. Physical Chemistry Chemical Physics, 10(26), 3872–3882. doi: 10.1039/b800616d.
• Jacob CR, Neugebauer J, & Visscher L. (2008). Software news and update a flexible implementation of frozen-density embedding for use in multilevel simulations. Journal of Computational Chemistry, 29(6), 1011–1018. doi: 10.1002/jcc.20861.
• Kiewisch K, Neugebauer J, & Reiher M. (2008). Selective calculation of high-intensity vibrations in molecular resonance Raman spectra. Journal of Chemical Physics, 129(20), 204103/1–204103/12. doi: 10.1063/1.3013351.
• Herrmann C, Neugebauer J, & Reiher M. (2008). QM/MM vibrational mode tracking. Journal of Computational Chemistry, 29(14), 2460–2470. doi: 10.1002/jcc.20988.
• Neugebauer J. (2008). Photophysical properties of natural light-harvesting complexes studied by subsystem density functional theory. Journal of Physical Chemistry B, 112(7), 2207–2217. doi: 10.1021/jp709956k.
• Schlangen M, Neugebauer J, Reiher M, Schröder D, López JP, Haryono M, Heinemann FW, Grohmann A, & Schwarz H. (2008). Gas-phase C-H and N-H bond activation by a high valent nitrido-iron dication and 〈NH〉-transfer to activated olefins. Journal of the American Chemical Society, 130(13), 4285–4294. doi: 10.1021/ja075617w.
• Nicu VP, Neugebauer J, & Baerends EJ. (2008). Effects of complex formation on vibrational circular dichroism spectra. Journal of Physical Chemistry A, 112(30), 6978–6991. doi: 10.1021/jp710201q.
• Nicu VP, Neugebauer J, Wolff SK, & Baerends EJ. (2008). A vibrational circular dichroism implementation within a Slater-type-orbital based density functional framework and its application to hexa- and hepta-helicenes. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 119(1-3), 245–263. doi: 10.1007/s00214-006-0234-x.
• Fux S, Kiewisch K, Jacob CR, Neugebauer J, & Reiher M. (2008). Analysis of electron density distributions from subsystem density functional theory applied to coordination bonds. Chemical Physics Letters, 461(4-6), 353–359. doi: 10.1016/j.cplett.2008.07.038.

2007

• Herrmann C, Neugebauer J, Presselt M, Uhlemann U, Schmitt M, Rau S, Popp J, & Reiher M. (2007). The first photoexcitation step of ruthenium-based models for artificial photosynthesis highlighted by resonance Raman spectroscopy. Journal of Physical Chemistry B, 111(21), 6078–6087. doi: 10.1021/jp071692h.
• Neugebauer J. (2007). Induced chirality in achiral media - How theory unravels mysterious solvent effects. Angewandte Chemie - International Edition, 46(41), 7738–7740. doi: 10.1002/anie.200702858.
• Herrmann C, Neugebauer J, & Reiher M. (2007). Finding a needle in a haystack: Direct determination of vibrational signatures in complex systems. New Journal of Chemistry, 31(6), 818–831. doi: 10.1039/b618769m.
• Neugebauer J. (2007). Couplings between electronic transitions in a subsystem formulation of time-dependent density functional theory. Journal of Chemical Physics, 126(13), 134116/1–134116/12. doi: 10.1063/1.2713754.

2006

• Jacob CR, Neugebauer J, Jensen L, & Visscher L. (2006). Comparison of frozen-density embedding and discrete reaction field solvent models for molecular properties. Physical Chemistry Chemical Physics, 8(20), 2349–2359. doi: 10.1039/b601997h.
• Neugebauer J, & Baerends EJ. (2006). Exploring the ability of frozen-density embedding to model induced circular dichroism. Journal of Physical Chemistry A, 110(28), 8786–8796. doi: 10.1021/jp0622280.
• Neugebauer J, Gritsenko O, & Baerends EJ. (2006). Assessment of a simple correction for the long-range charge-transfer problem in time-dependent density-functional theory. Journal of Chemical Physics, 124(21), 214102/1–214102/11. doi: 10.1063/1.2197829.

2005

• Neugebauer J, Baerends EJ, & Nooijen M. (2005). Vibronic structure of the permanganate absorption spectrum from time-dependent density functional calculations. Journal of Physical Chemistry A, 109(6), 1168–1179. doi: 10.1021/jp0456990.
• Herrmann C, Neugebauer J, Gladysz JA, & Reiher M. (2005). Theoretical Study on the Spin-State Energy Splittings and Local Spin in Cationic [Re]-Cn-[Re] complexes. Inorganic Chemistry, 44(18), 6174–6182. doi: 10.1021/ic050240l.
• Neugebauer J, Louwerse MJ, Baerends EJ, & Wesolowski TA. (2005). The merits of the frozen-density embedding scheme to model solvatochromic shifts. Journal of Chemical Physics, 122(9), 094115/1–094115/13. doi: 10.1063/1.1858411.
• Le Guennic B, Neugebauer J, Reiher M, & Autschbach J. (2005). The "invisible" 13C NMR chemical shift of the central carbon atom in [(Ph 3PAu) 6C] 2+: A theoretical investigation. Chemistry - A European Journal, 11(5), 1677–1686.
• Neugebauer J, Louwerse MJ, Belanzoni P, Wesolowski TA, & Baerends EJ. (2005). Modeling solvent effects on electron-spin-resonance hyperfine couplings by frozen-density embedding. Journal of Chemical Physics, 123(11), 204103/1–204103/12. doi: 10.1063/1.2033749.
• Neugebauer J, Jan Baerends E, Nooijen M, & Autschbach J. (2005). Importance of vibronic effects on the circular dichroism spectrum of dimethyloxirane. Journal of Chemical Physics, 122(23), 234305/1–234305/7. doi: 10.1063/1.1927519.
• Reiher M, & Neugebauer J. (2005). Comment on "Gradient-based direct normal-mode analysis" [J. Chem. Phys. 122, 184106 (2005)]. Journal of Chemical Physics, 123(11), 117101/1–117101/2. doi: 10.1063/1.2033707.
• Neugebauer J, Baerends EJ, Efremov EV, Ariese F, & Gooijer C. (2005). Combined theoretical and experimental deep-UV resonance Raman studies of substituted pyrenes. Journal of Physical Chemistry A, 109(10), 2100–2106. doi: 10.1021/jp045360d.
• Neugebauer J, Jacob CR, Wesolowski TA, & Baerends EJ. (2005). An explicit quantum chemical method for modeling large solvation shells applied to aminocoumarin C151. Journal of Physical Chemistry A, 109(34), 7805–7814. doi: 10.1021/jp0528764.

2004

• Neugebauer J, & Reiher M. (2004). Vibrational Center-Ligand Couplings in Transition Metal Complexes. Journal of Computational Chemistry, 25(4), 587–597. doi: 10.1002/jcc.10376.
• Neugebauer J, & Hess BA. (2004). Resonance Raman spectra of uracil based on Kramers-kronig relations using time-dependent density functional calculations and multireference perturbation theory. Journal of Chemical Physics, 120(24), 11564–11577. doi: 10.1063/1.1697371.
• Autschbach J, Hess BA, Johansson MP, Neugebauer J, Patzschke M, Pyykkö P, Reiher M, & Sundholm D. (2004). Properties of WAu 12. Physical Chemistry Chemical Physics, 6(1), 11–22. doi: 10.1039/b310395a.
• Neugebauer J, & Reiher M. (2004). Mode tracking of preselected vibrations of one-dimensional molecular wires. Journal of Physical Chemistry A, 108(11), 2053–2061. doi: 10.1021/jp036825n.
• Neugebauer J, Baerends EJ, & Nooijen M. (2004). Vibronic coupling and double excitations in linear response time-dependent density functional calculations: Dipole-allowed states of N 2. Journal of Chemical Physics, 121(13), 6155–6166. doi: 10.1063/1.1785775.
• Reiher M, & Neugebauer J. (2004). Convergence characteristics and efficiency of mode-tracking calculations on pre-selected molecular vibrations. Physical Chemistry Chemical Physics, 6(19), 4621–4629. doi: 10.1039/b406134a.

2003

• Neugebauer J, Reiher M, & Hess BA. (2003). Structure, energetics, and spectroscopy of models for enzyme cofactors. In S. Wagner, W. Hanke, A. Bode, F. Durst (Eds.), High-Performance Computing in Science and Engineering 2000-2002, Transactions of the First Joint HLRB and KONWIHR Status and Result Workshop (pp. 163–175). Berlin: Springer VDI Verlag. doi: 10.1007/978-3-642-55526-8_14.
• Reiher M, Neugebauer J, & Hess BA. (2003). Quantum chemical calculation of Raman intensities for large molecules: The photoisomerization of [{Fe'S4'(PR3)}2(N2H2)] ('S4'2- = 1,2-bis(2-Mercaptophenylthio)-Ethane(2-)). Zeitschrift für Physikalische Chemie, 217(2), 91–103. doi: 10.1524/zpch.217.2.91.22616.
• Neugebauer J, & Hess BA. (2003). Fundamental vibrational frequencies of small polyatomic molecules from density-functional calculations and vibrational perturbation theory. Journal of Chemical Physics, 118(16), 7215–7225. doi: 10.1063/1.1561045.
• Reiher M, & Neugebauer J. (2003). A mode-selective quantum chemical method for tracking molecular vibrations applied to functionalized carbon nanotubes. Journal of Chemical Physics, 118(4), 1634–1641. doi: 10.1063/1.1523908.

2002

• Neugebauer J, Reiher M, Kind C, & Hess BA. (2002). Quantum chemical calculation of vibrational spectra of large molecules - Raman and IR spectra for Buckminsterfullerene. Journal of Computational Chemistry, 23(9), 895–910. doi: 10.1002/jcc.10089.
• Neugebauer J, Reiher M, & Hess BA. (2002). Coupled-cluster Raman intensities: Assessment and comparison with multiconfiguration and density functional methods. Journal of Chemical Physics, 117(19), 8623–8633. doi: 10.1063/1.1506919.
• Neugebauer J, Reiher M, & Hinze J. (2002). Analytical local electron-electron interaction model potentials for atoms. Physical Review A, 66(2), 022717/1–022717/11. doi: 10.1103/PhysRevA.66.022717.
• Neugebauer J, Reiher M, & Hinze J. (2002). Analysis of the asymptotic and short-range behavior of quasilocal Hartree-Fock and Dirac-Fock-Coulomb electron-electron interaction potentials. Physical Review A, 65(3 A), 032518/1–032518/10. doi: 10.1103/PhysRevA.65.032518.