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

2024

• Tölle, ., Niemeyer, . and Neugebauer, ., 2024. Accelerating Analytic-Continuation GW Calculations with a Laplace Transform and Natural Auxiliary Functions: Journal of Chemical Theory and Computation, 20(5), pp. 2022–2032. doi: 10.1021/acs.jctc.3c01264.
• Jacob, . and Neugebauer, ., 2024. Subsystem density-functional theory (update): WIREs / Wiley Interdisciplinary Reviews: Computational Molecular Science, 14(1) doi: 10.1002/wcms.1700.
• Käfer, ., Niemeyer, ., Tölle, . and Neugebauer, ., 2024. Triplet Excitation-Energy Transfer Couplings from Subsystem Time-Dependent Density-Functional Theory: Journal of Chemical Theory and Computation, 20(6), pp. 2475–2490. doi: 10.1021/acs.jctc.3c01365.
• Glikman, ., Wyszynski, ., Lindfeld, ., Hochstädt, ., Hansen, .R., Neugebauer, ., Schönhoff, . and Braunschweig, ., 2024. Charge Regulation at the Nanoscale as Evidenced from Light-Responsive Nanoemulsions: Journal of the American Chemical Society, 146, pp. 8362–8371. doi: 10.1021/jacs.3c14112.

2023

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

2022

• Hellmann, ., Tölle, ., Niemeyer, . and Neugebauer, ., 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), pp. 2959–2974. doi: 10.1021/acs.jctc.2c00131.
• Tölle, . and Neugebauer, ., 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). Washington, D.C.: American Chemical Society. doi: 10.1021/acs.jpclett.2c00340.
• Bensberg, . and Neugebauer, ., 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, ., Caricato, . and Neugebauer, ., 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, ., Artiukhin, . and Neugebauer, ., 2022. Reliable Isotropic Electron-Paramagnetic-Resonance Hyperfine Coupling Constants from the Frozen-Density Embedding Quasi-Diabatization Approach: Journal of Physical Chemistry A, 126(44), pp. 8358–8368. doi: 10.1021/acs.jpca.2c04959.
• Bensberg, ., Türtscher, ., Unsleber, ., Reiher, . and Neugebauer, ., 2022. Solvation Free Energies in Subsystem Density Functional Theory: Journal of Chemical Theory and Computation, 18(2), pp. 723–740. doi: 10.1021/acs.jctc.1c00864.
• Eschenbach, . and Neugebauer, ., 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, . and Neugebauer, ., 2022. The Seamless Connection of Local and Collective Excited States in Subsystem Time-Dependent Density Functional Theory: Journal of Physical Chemistry Letters, 13(4), pp. 1003–1018. doi: 10.1021/acs.jpclett.1c04023.
• Keuter, ., Hepp, ., Massolle, ., Neugebauer, ., Mück‐Lichtenfeld, . and Lips, ., 2022. Synthesis and Reactivity of a Neutral Homocyclic Silylene: Angewandte Chemie International Edition, 61(5), p. e202114485. doi: 10.1002/anie.202114485.

2021

• Bensberg, . and Neugebauer, ., 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, ., Artiukhin, . and Neugebauer, ., 2021. Multi-state formulation of the frozen-density embedding quasi-diabatization approach: Journal of Chemical Physics, 155(17) doi: 10.1063/5.0070486.
• Massolle, . and Neugebauer, ., 2021. Pragmatic Improvement of Magnetic Exchange Couplings from Subsystem Density-Functional Theory through Orthogonalization of Subsystem Orbitals: Journal of Physical Chemistry C, 125(11), pp. 6176–6188. doi: 10.1021/acs.jpcc.0c10303.
• Scholz, . and Neugebauer, ., 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), pp. 6105–6121. doi: 10.1021/acs.jctc.1c00551.
• Tegethoff, ., Ar, ., Schulte, .B., Schirmer, ., Neugebauer, . and Hahn, ., 2021. Synthesis of Ruthenium(II) Complexes Bearing Macrocyclic [11]ane-P2CNHCLigands by a Template-Controlled Domino Reaction: Organometallics, 40(5), pp. 606–617. doi: 10.1021/acs.organomet.0c00812.
• Artiukhin, ., Eschenbach, ., Matysik, . and Neugebauer, ., 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), pp. 3066–3079. doi: 10.1021/acs.jpcb.0c10656.
• Toelle, ., Deilmann, ., Rohlfing, . and Neugebauer, ., 2021. Subsystem-Based GW/Bethe-Salpeter Equation: Journal of Chemical Theory and Computation, 17(4), pp. 2186–2199. doi: 10.1021/acs.jctc.0c01307.
• Exner, ., Maisuls, ., Massolle, ., Klabunde, ., Hansen, .R., Strassert, .A., Neugebauer, ., Eckert, . and Studer, ., 2021. Electronic effects in profluorescent benzotriazinyl radicals: a combined experimental and theoretical study: Physical Chemistry Chemical Physics, 23(4), pp. 2999–3007. doi: 10.1039/D0CP05732K.
• Liu, ., Klaasen, ., Witteler, .C., Schulze Lammers, ., Timmer, ., Kong, ., Mönig, ., Gao, H.-Y., Neugebauer, ., Fuchs, . and Studer, ., 2021. Polymerization of Silanes through Dehydrogenative Si–Si Bond Formation on Metal Surfaces: Nature Chemistry, 13, pp. 350–357. doi: 10.1038/s41557-021-00651-z.
• Meng, ., Klaasen, ., Viergutz, ., Schulze, L.B., Witteler, ., Mönig, ., Amirjalayer, ., Liu, ., Neugebauer, ., Gao, ., Studer, . and Fuchs, ., 2021. Azo bond formation on metal surfaces: Angewandte Chemie International Edition, 60(3), pp. 1458–1464. doi: 10.1002/anie.202011858.

2020

• Artiukhin, ., Eschenbach, . and Neugebauer, ., 2020. Computational Investigation of the Spin-Density Asymmetry in Photosynthetic Reaction Center Models from First Principles: Journal of Physical Chemistry B, 124(24), pp. 4873–4888. doi: 10.1021/acs.jpcb.0c02827.
• Bensberg, . and Neugebauer, ., 2020. Density functional theory based embedding approaches for transition-metal complexes: Physical Chemistry Chemical Physics, 22(45), pp. 26093–26103. doi: 10.1039/d0cp05188h.
• Tölle, ., Cupellini, ., Mennucci, . and Neugebauer, ., 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, . and Neugebauer, ., 2020. Orbital alignment for accurate projection-based embedding calculations along reaction paths: Journal of Chemical Theory and Computation, 16(6), pp. 3607–3619. doi: 10.1021/acs.jctc.0c00104.
• Massolle, . and Neugebauer, ., 2020. Subsystem density-functional theory for interacting open-shell systems: Spin densities and magnetic exchange couplings: Faraday Discussions, 224, pp. 201–226. doi: 10.1039/d0fd00063a.
• Li, ., Wagener, ., Hellmann, ., Daniliuc, ., Mück-Lichtenfeld, ., Neugebauer, . and Glorius, ., 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), pp. 7100–7107. doi: 10.1021/jacs.0c00985.
• Ren, ., Klaasen, ., Witteler, .C., Viergutz, ., Neugebauer, ., Gao, H.-Y., Studer, . and Fuchs, ., 2020. Aryl Triflates in On-Surface Chemistry: Chemistry - A European Journal, 26, pp. 16727–16732. doi: 10.1002/chem.202002486.
• Scholz, ., Tölle, . and Neugebauer, ., 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, ., Eschenbach, ., Kurle, ., Bode, ., Neugebauer, ., de Groot, ., Matysik, . and Alia, ., 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), pp. 261–274. doi: 10.5194/mr-1-261-2020.
• Niemeyer, ., Tölle, . and Neugebauer, ., 2020. Approximate versus Exact Embedding for Chiroptical Properties: Reconsidering Failures in Potential and Response: Journal of Chemical Theory and Computation, 16(5), pp. 3104–3120. doi: 10.1021/acs.jctc.0c00125.

2019

• Bensberg, . and Neugebauer, ., 2019. Automatic basis-set adaptation in projection-based embedding: Journal of Chemical Physics, 150(18), Article 184104 doi: 10.1063/1.5084550.
• Bensberg, . and Neugebauer, ., 2019. Direct orbital selection for projection-based embedding: Journal of Chemical Physics, 150(21), Article 214106 doi: 10.1063/1.5099007.
• Bensberg, . and Neugebauer, ., 2019. Erratum: "Automatic basis-set adaptation in projection-based embedding" (Journal of Chemical Physics (2019) 150 (184104) DOI: 10.1063/1.5084550). Melville, New York: American Institute of Physics. doi: 10.1063/1.5121599.
• Tölle, ., Böckers, . and Neugebauer, ., 2019. Exact subsystem time-dependent density-functional theory: Journal of Chemical Physics, 150(18), Article 181101 doi: 10.1063/1.5097124.
• Tölle, ., Böckers, ., Niemeyer, . and Neugebauer, ., 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, ., Tsui, ., Sung, ., Bortolus, ., Schrobilgen, ., Neugebauer, . and Morris, ., 2019. Metal Hydride Vibrations: The Trans Effect of the Hydride: Inorganic Chemistry, 58(18), pp. 12467–12479. doi: 10.1021/acs.inorgchem.9b02302.
• Börner, . and Neugebauer, ., 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), pp. 24926–24934. doi: 10.1039/c9cp03840j.
• Das, ., Blumberg, ., Daniliuc, ., Schnieders, ., Neugebauer, ., Han, . and Hahn, ., 2019. Regioselective N- And C-Metalation of Neutral 2-Halogenobenzimidazole Derivatives: Organometallics, 38(17), pp. 3278–3285. doi: 10.1021/acs.organomet.9b00357.
• Paul, ., Roy, ., Böckers, ., Neugebauer, ., Alia, . and Matysik, ., 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.

2018

• Unsleber, ., Neugebauer, . and Morris, ., 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), pp. 2739–2747. doi: 10.1039/c7dt03473c.
• Artiukhin, . and Neugebauer, ., 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, ., Bielytskyi, ., Artiukhin, ., Neugebauer, ., de Groot, ., Matysik, . and Alia, ., 2018. Photochemically induced dynamic nuclear polarization NMR on photosystem II: donor cofactor observed in entire plant: Scientific Reports, 8(1), p. 17853. doi: 10.1038/s41598-018-36074-z.
• Klaasen, ., Liu, ., Meng, ., Held, ., Gao, ., Barton, ., Mück-Lichtenfeld, ., Neugebauer, ., Fuchs, . and Studer, ., 2018. Reaction Selectivity in On-Surface Chemistry by Surface Coverage Control—Alkyne Dimerization versus Alkyne Trimerization: Chemistry - A European Journal, 24(57), pp. 15303–15308. doi: 10.1002/chem.201802848.
• Massolle, ., Dresselhaus, ., Eusterwiemann, ., Doerenkamp, ., Eckert, ., Studer, . and Neugebauer, ., 2018. Towards reliable references for electron paramagnetic resonance parameters based on quantum chemistry: The case of verdazyl radicals: Physical Chemistry Chemical Physics, 20(11), pp. 7661–7675. doi: 10.1039/c7cp05657e.
• Unsleber, ., Dresselhaus, ., Klahr, ., Schnieders, ., Böckers, ., Barton, . and Neugebauer, ., 2018. Serenity: A subsystem quantum chemistry program: Journal of Computational Chemistry, 39 doi: 10.1002/jcc.25162.
• Klahr, ., Schlüns, . and Neugebauer, ., 2018. Geometry Optimizations in a Subsystem Density Functional Theory Formalism: A Benchmark Study: Journal of Chemical Theory and Computation, 14(11), pp. 5631–5644. doi: 10.1021/acs.jctc.8b00475.
• Exner, ., Eusterwiemann, ., janka, ., Doerenkamp, ., Massolle, ., Niehaus, ., Daniliuc, ., Pöttgen, ., Neugebauer, ., Studer, . and Eckert, ., 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, . and Neugebauer, ., 2018. Excitation energies of embedded open-shell systems: Unrestricted frozen-density-embedding time-dependent density-functional theory: Journal of Chemical Physics, 149(7), p. 074102. doi: 10.1063/1.5040233.
• Liu, ., Klaasen, ., Timmer, ., Gao, H.-Y., Barton, ., Mönig, ., Neugebauer, ., Fuchs, . and Studer, ., 2018. α-Diazo Ketones in On-Surface Chemistry: Journal of the American Chemical Society, 140, pp. 6000–6005. doi: 10.1021/jacs.8b02599.
• Unsleber, J.P., Neugebauer, J. and Morris, R.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, 47, pp. 2739–2747. doi: 10.1039/c7dt03473c.
• Schnieders, . and Neugebauer, ., 2018. Accurate embedding through potential reconstruction: A comparison of different strategies: Journal of Chemical Physics, 149(5), Article 054103 doi: 10.1063/1.5037638.

2017

• Metternich, ., Artiukhin, ., Holland, ., Von Bremen-Kuhne, ., Neugebauer, . and Gilmour, ., 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), pp. 9955–9977. doi: 10.1021/acs.joc.7b01281.
• Gao, ., Held, ., Amirjalayer, ., Liu, ., Timmer, ., Schirmer, ., Díaz, A.O., Mönig, ., Mück-Lichtenfeld, ., Neugebauer, ., Studer, . and Fuchs, ., 2017. Intermolecular On-Surface σ-Bond Metathesis: Journal of the American Chemical Society, 139(20), pp. 7012–7019. doi: 10.1021/jacs.7b02430.
• Goez, A. and Neugebauer, J., 2017. Embedding Methods in Quantum Chemistry. in: B. Kirtman, H. Nakatsuji, Y. Ozaki and M. Wojcik eds. Frontiers of Quantum Chemistry. Düsseldorf: Springer VDI Verlag.
• Barton, ., Gao, ., Held, ., Studer, ., Fuchs, ., Doltsinis, . and Neugebauer, ., 2017. Formation of Organometallic Intermediate States in On-Surface Ullmann Couplings: Chemistry - A European Journal, 23(25), pp. 6190–6197. doi: 10.1002/chem.201605802.
• Schlüns, ., Franchini, ., Götz, ., Neugebauer, ., Jacob, . and Visscher, ., 2017. Analytical gradients for subsystem density functional theory within the slater-function-based amsterdam density functional program: Journal of Computational Chemistry, 38(4), pp. 238–249. doi: 10.1002/jcc.24670.
• Artiukhin, ., Stein, ., Reiher, . and Neugebauer, ., 2017. Quantum Chemical Spin Densities for Radical Cations of Photosynthetic Pigment Models: Photochemistry and Photobiology, 93(3), pp. 815–833. doi: 10.1111/php.12757.
• Eusterwiemann, ., Dresselhaus, ., Doerenkamp, ., Janka, ., Niehaus, ., Massolle, ., Daniliuc, ., Eckert, ., Pöttgen, ., Neugebauer, . and Studer, ., 2017. Cooperative Magnetism in Crystalline N-Aryl-Substituted Verdazyl Radicals: First-Principles Predictions and Experimental Results: Chemistry - A European Journal, 23(25), pp. 6069–6082. doi: 10.1002/chem.201700988.

2016

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

2015

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

2014

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

2013

• König, . and Neugebauer, ., 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), pp. 1808–1820. doi: 10.1021/ct301111q.
• König, . and Neugebauer, ., 2013. Exciton coupling mechanisms analyzed with subsystem TDDFT: Direct vs pseudo exchange effects: Journal of Physical Chemistry B, 117(13), pp. 3480–3487. doi: 10.1021/jp3105419.
• König, ., Schlüter, . and Neugebauer, ., 2013. Direct determination of exciton couplings from subsystem time-dependent density-functional theory within the Tamm-Dancoff approximation: Journal of Chemical Physics, 138(3), p. 034104. doi: 10.1063/1.4774117.
• Pavanello, ., Van Voorhis, ., Visscher, . and Neugebauer, ., 2013. An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings: Journal of Chemical Physics, 138(5), p. 054101. doi: 10.1063/1.4789418.
• Neugebauer, J., 2013. Orbital-Free Embedding Calculations of Electronic Spectra. in: T.A. Wesolowski and Y.A. Wang eds. Recent Advances in Computational Chemistry, Volume 6: Recent Progress in Orbital-Free Density Functional Theory. Singapore: World Scientific Publishing. pp. 323–354. doi: 10.1142/9789814436731_0011.
• Jacob, . and Neugebauer, ., 2013. Subsystem density-functional theory: WIREs / Wiley Interdisciplinary Reviews: Computational Molecular Science, null(null) doi: 10.1002/wcms.1175.
• Daday, ., Konig, ., Valsson, ., Neugebauer, . and Filippi, ., 2013. State-specific embedding potentials for excitation-energy calculations: Journal of Chemical Theory and Computation, 9(5), pp. 2355–2367. doi: 10.1021/ct400086a.
• Neugebauer, J., 2013. Trendbericht Theoretische Chemie 2012 - Subsystem- und Einbettungsverfahren: Nachrichten aus der Chemie, 61, pp. 320–322. doi: 10.1002/nadc.201390090.

2012

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

2011

• Neugebauer, ., Veldstra, . and Buda, ., 2011. Theoretical spectroscopy of astaxanthin in crustacyanin proteins: Absorption, circular dichroism, and nuclear magnetic resonance: Journal of Physical Chemistry B, 115(12), pp. 3216–3225. doi: 10.1021/jp111579u.
• Fux, ., Jacob, ., Neugebauer, ., Visscher, . and Reiher, ., 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), pp. 027102/1–027102/2. doi: 10.1063/1.3609109.
• Kovyrshin, . and Neugebauer, ., 2011. Potential-energy surfaces of local excited states from subsystem- and selective Kohn-Sham-TDDFT: Chemical Physics, 391(1), pp. 147–156. doi: 10.1016/j.chemphys.2011.02.007.
• König, . and Neugebauer, ., 2011. First-principles calculation of electronic spectra of light-harvesting complex II: Physical Chemistry Chemical Physics, 13(22), pp. 10475–10490. doi: 10.1039/c0cp02808h.
• Boereboom, ., Van Hemert, . and Neugebauer, ., 2011. The resonance raman spectra of spheroidene revisited with a first-principles approach: ChemPhysChem, 12(17), pp. 3157–3169. doi: 10.1002/cphc.201100545.
• Pavanello, . and Neugebauer, ., 2011. Modelling charge transfer reactions with the frozen density embedding formalism: Journal of Chemical Physics, 135(23), pp. 234103/1–234103/13. doi: 10.1063/1.3666005.
• Pavanello, . and Neugebauer, ., 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), pp. 134113/1–134113/6. doi: 10.1063/1.3645181.

2010

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

2009

• Luber, ., Neugebauer, . and Reiher, ., 2009. Intensity tracking for theoretical infrared spectroscopy of large molecules: Journal of Chemical Physics, 130(6), pp. 064105/1–064105/13. doi: 10.1063/1.3069834.
• Daviso, ., Prakash, ., Alia, ., Gast, ., Neugebauer, ., Jeschke, . and Matysik, ., 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, 106(52), pp. 22281–22286. doi: 10.1073/pnas.0908608106.
• Neugebauer, ., 2009. Subsystem-based theoretical spectroscopy of biomolecules and biomolecular assemblies: ChemPhysChem, 10(18), pp. 3148–3173. doi: 10.1002/cphc.200900538.
• Neugebauer, ., 2009. On the calculation of general response properties in subsystem density functional theory: Journal of Chemical Physics, 131(8), pp. 084104/1–084104/12. doi: 10.1063/1.3212883.
• Kiewisch, ., Luber, ., Neugebauer, . and Reiher, ., 2009. Intensity tracking for vibrational spectra of large molecules: CHIMIA, 63(5), pp. 270–274. doi: 10.2533/chimia.2009.270.

2008

• Kiewisch, ., Eickerling, ., Reiher, . and Neugebauer, ., 2008. Topological analysis of electron densities from Kohn-Sham and subsystem density functional theory: Journal of Chemical Physics, 128(4), pp. 044114/1–044114/15. doi: 10.1063/1.2822966.
• Laimgruber, ., Schmierer, ., Gilch, ., Kiewisch, . and Neugebauer, ., 2008. The ketene intermediate in the photochemistry of ortho-nitrobenzaldehyde: Physical Chemistry Chemical Physics, 10(26), pp. 3872–3882. doi: 10.1039/b800616d.
• Jacob, ., Neugebauer, . and Visscher, ., 2008. Software news and update a flexible implementation of frozen-density embedding for use in multilevel simulations: Journal of Computational Chemistry, 29(6), pp. 1011–1018. doi: 10.1002/jcc.20861.
• Kiewisch, ., Neugebauer, . and Reiher, ., 2008. Selective calculation of high-intensity vibrations in molecular resonance Raman spectra: Journal of Chemical Physics, 129(20), pp. 204103/1–204103/12. doi: 10.1063/1.3013351.
• Herrmann, ., Neugebauer, . and Reiher, ., 2008. QM/MM vibrational mode tracking: Journal of Computational Chemistry, 29(14), pp. 2460–2470. doi: 10.1002/jcc.20988.
• Neugebauer, ., 2008. Photophysical properties of natural light-harvesting complexes studied by subsystem density functional theory: Journal of Physical Chemistry B, 112(7), pp. 2207–2217. doi: 10.1021/jp709956k.
• Schlangen, ., Neugebauer, ., Reiher, ., Schröder, ., López, ., Haryono, ., Heinemann, ., Grohmann, . and Schwarz, ., 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), pp. 4285–4294. doi: 10.1021/ja075617w.
• Nicu, ., Neugebauer, . and Baerends, ., 2008. Effects of complex formation on vibrational circular dichroism spectra: Journal of Physical Chemistry A, 112(30), pp. 6978–6991. doi: 10.1021/jp710201q.
• Nicu, ., Neugebauer, ., Wolff, . and Baerends, ., 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), pp. 245–263. doi: 10.1007/s00214-006-0234-x.
• Fux, ., Kiewisch, ., Jacob, ., Neugebauer, . and Reiher, ., 2008. Analysis of electron density distributions from subsystem density functional theory applied to coordination bonds: Chemical Physics Letters, 461(4-6), pp. 353–359. doi: 10.1016/j.cplett.2008.07.038.

2007

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

2006

• Jacob, ., Neugebauer, ., Jensen, . and Visscher, ., 2006. Comparison of frozen-density embedding and discrete reaction field solvent models for molecular properties.: Physical Chemistry Chemical Physics, 8(20), pp. 2349–2359. doi: 10.1039/b601997h.
• Neugebauer, . and Baerends, ., 2006. Exploring the ability of frozen-density embedding to model induced circular dichroism: Journal of Physical Chemistry A, 110(28), pp. 8786–8796. doi: 10.1021/jp0622280.
• Neugebauer, ., Gritsenko, . and Baerends, ., 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), pp. 214102/1–214102/11. doi: 10.1063/1.2197829.

2005

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

2004

• Neugebauer, . and Reiher, ., 2004. Vibrational Center-Ligand Couplings in Transition Metal Complexes: Journal of Computational Chemistry, 25(4), pp. 587–597. doi: 10.1002/jcc.10376.
• Neugebauer, . and Hess, ., 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), pp. 11564–11577. doi: 10.1063/1.1697371.
• Autschbach, ., Hess, ., Johansson, ., Neugebauer, ., Patzschke, ., Pyykkö, ., Reiher, . and Sundholm, ., 2004. Properties of WAu 12: Physical Chemistry Chemical Physics, 6(1), pp. 11–22. doi: 10.1039/b310395a.
• Neugebauer, . and Reiher, ., 2004. Mode tracking of preselected vibrations of one-dimensional molecular wires: Journal of Physical Chemistry A, 108(11), pp. 2053–2061. doi: 10.1021/jp036825n.
• Neugebauer, ., Baerends, . and Nooijen, ., 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), pp. 6155–6166. doi: 10.1063/1.1785775.
• Reiher, . and Neugebauer, ., 2004. Convergence characteristics and efficiency of mode-tracking calculations on pre-selected molecular vibrations: Physical Chemistry Chemical Physics, 6(19), pp. 4621–4629. doi: 10.1039/b406134a.

2003

• Neugebauer, ., Reiher, . and Hess, ., 2003. Structure, energetics, and spectroscopy of models for enzyme cofactors. in: S. Wagner, W. Hanke, A. Bode and F. Durst eds. High-Performance Computing in Science and Engineering 2000-2002, Transactions of the First Joint HLRB and KONWIHR Status and Result Workshop. Düsseldorf: Springer VDI Verlag. pp. 163–175. doi: 10.1007/978-3-642-55526-8_14.
• Reiher, ., Neugebauer, . and Hess, ., 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), pp. 91–103. doi: 10.1524/zpch.217.2.91.22616.
• Neugebauer, . and Hess, ., 2003. Fundamental vibrational frequencies of small polyatomic molecules from density-functional calculations and vibrational perturbation theory: Journal of Chemical Physics, 118(16), pp. 7215–7225. doi: 10.1063/1.1561045.
• Reiher, . and Neugebauer, ., 2003. A mode-selective quantum chemical method for tracking molecular vibrations applied to functionalized carbon nanotubes: Journal of Chemical Physics, 118(4), pp. 1634–1641. doi: 10.1063/1.1523908.

2002

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