• L. Lampe, J. Neugebauer, Automatic orbital pair selection for multi-level local coupled-cluster based on orbital maps, DOI: 10.26434/chemrxiv-2023-xqlv6
  • T. Dünnebacke, N. Niemeyer, S. Baumert, S. Hochstädt, L. Borsdorf, M.R. Hansen, J. Neugebauer, G. Fernández, (Supra)molecular adaptation by coupled stimuli, DOI: 10.26434/chemrxiv-2023-99vx3


166) D. Glikman, L. Wyszynski, V. Lindfeld, S. Hochstadt, M.R. Hansen, J. Neugebauer, M. Schönhoff, B. Braunschweig, Charge Regulation at the Nanoscale as Evidenced from Light-Responsive Nanoemulsions, J. Am. Chem. Soc. 146 (2024), 8362-8371.

165) S. Käfer, N. Niemeyer, J. Tölle, J. Neugebauer, Triplet Excitation-Energy Transfer Couplings from Subsystem Time-Dependent Density-Functional Theory, J. Chem. Theory Comput. 20 (2024), 2475-2490. arXiv version: DOI: 10.48550/arXiv.2312.07123

164) J. Tölle, N. Niemeyer, J. Neugebauer, Accelerating Analytic-Continuation GW Calculations with a Laplace Transformation and Natural Auxiliary Functions, J. Chem. Theory Comput. 20 (2024), 2022-2032. arXiv version: DOI: 10.48550/arXiv.2307.04508

163) C.R. Jacob, J. Neugebauer, Subsystem Density-Functional Theory (Update), WIREs Comput. Mol. Sci. 14 (2024), e1700. ChemRxiv version: DOI: 10.26434/chemrxiv-2023-9xcpw-v2


162) R.M. Veedu, N. Niemeyer, N. Bäumer, K.K. Kalathil, J. Neugebauer, G. Fernández, Sterically Allowed H-type Supramolecular Polymerizations, Angew. Chem. Int. Ed. 62 (2023), e202314211.

161) L. Hellmann, J. Neugebauer, Automatic Generation of Auxiliary Basis Sets in Spherical Representation using the Cholesky Decomposition, J. Phys. Chem. A 127 (2023), 8698-8711.

160) C. Onneken, T. Morack, J. Soika, O. Sokolova, N. Niemeyer, C. Mück-Lichtenfeld, C.G. Daniliuc, J. Neugebauer, R. Gilmour, Light-enabled deracemization of cyclopropanes by Al-salen photocatalysis, Nature 621 (2023) 753-759. ChemRxiv version: DOI: 10.26434/chemrxiv-2022-jvg3z

159) J. Martinez Bernal, L. Paetow, J. Tölle, X. Shao, P. Ramos, J. Neugebauer, M. Pavanello, Which Physical Phenomena Determine the Ionization Potential of Liquid Water?, J. Phys. Chem. B 127 (2023), 5470-5480.

158) Z. Amanollahi, L. Lampe, M. Bensberg, J. Neugebauer, M. Feldt, On the accuracy of orbital based multi-level approaches for closed-shell transition metal chemistry, Phys. Chem. Chem. Phys. 25 (2023), 4635-4648.

157) P. Eschenbach, N. Niemeyer, J. Neugebauer, Massively Parallel Fragment-Based Quantum Chemistry for Large Molecular Systems: The Serestipy Software, Can. J. Chem. 101 (2023), 641-655. ChemRxiv version: DOI: 10.26434/chemrxiv-2022-w59zp

156) N. Niemeyer, P. Eschenbach, M. Bensberg, J. Tölle, L. Hellmann, L. Lampe, A. Massolle, A. Rikus, D. Schnieders, J.P. Unsleber, J. Neugebauer, The Subsystem Quantum Chemistry Program SERENITY, WIREs Comput. Mol. Sci. 13 (2023), e1647.


155) P. Eschenbach, D.G. Artiukhin, J. Neugebauer, Reliable Isotropic Electron-Paramagnetic Resonance Hyperfine Coupling Constants from the Frozen-Density Embedding Quasi-Diabatization Approach, J. Phys. Chem. A 126 (2022), 8358-8368.

154) P. Eschenbach, J. Neugebauer, Subsystem Density-Functional Theory: A Reliable Tool for Spin-Density Based Properties, J. Chem. Phys. 157 (2022), 130902.

153) M. Bensberg, J. Neugebauer, Orbital-Pair Selection for Relative Energies in the Domain-based Local Pair Natural Orbital Coupled-Cluster Method, J. Chem. Phys. 157 (2022), 064102.

152)  L. Hellmann, J. Tölle, N. Niemeyer, J. Neugebauer, Automated Generation of Optimized Auxiliary Basis Sets for Long-Range Corrected TDDFT Using the Cholesky Decomposition, J. Chem. Theory Comput. 18 (2022), 2959-2974.

151) N. Niemeyer, M. Caricato, J. Neugebauer, Origin Invariant Electronic Circular Dichroism in the Length Dipole Gauge without London Atomic Orbitals, J. Chem. Phys. 156 (2022), 154114.

150) J. Tölle, J. Neugebauer, The Seamless Connection of Local and Collective Excited States in Subsystem Time-Dependent Density Functional Theory, J. Phys. Chem. Lett. 13 (2022), 1003-1018.

149) M. Bensberg, P.L. Türtscher, J.P. Unsleber, M. Reiher, J. Neugebauer, Solvation Free Energies in Subsystem Density Functional Theory, J. Chem. Theory Comput. 18 (2022), 723-740. arXiv version:

148)  J. Keuter, A. Hepp, A. Massolle, J. Neugebauer, C. Mück-Lichtenfeld, F. Lips, Synthesis and Reactivity of a Neutral Homocyclic Silylene, Angew. Chem. Int. Ed. 61 (2022), e202114485.


147) M. Bensberg, J. Neugebauer, Direct Orbital Selection within the Domain-based Local Pair Natural Orbital Coupled-Cluster Method, J. Chem. Phys. 155 (2021), 224102.

146) P. Eschenbach, D. Artiukhin,  J. Neugebauer, Multi-State Formulation of the Frozen-Density Embedding Quasi-Diabatization Approach, J. Chem. Phys. 155 (2021), 174104. arXiv version:

145) L. Scholz, J. Neugebauer, Protein Response Effects on Cofactor Excitation Energies from First Principles: Augmenting Subsystem Time-Dependent Density-Functional Theory with Many-Body Expansion Techniques, J. Chem. Theory Comput. 17 (2021), 6105-6121.

144) L. Liu, H. Klaasen, M.C. Witteler, B. Schulze Lammers, A. Timmer, H. Kong, H. Mönig, H.-Y. Gao, J. Neugebauer, H. Fuchs, A. Studer, Polymerization of silanes through dehydrogenative Si-Si bond formation on metal surfaces, Nat. Chem. 13 (2021), 350-357.

143) D. Artiukhin, P. Eschenbach, J. Matysik, J. Neugebauer, Theoretical Assessment of Hinge-Type Models for Electron Donors in Reaction Centers of Photosystems I and II as Well as of Purple Bacteria, J. Phys. Chem. B 125 (2021), 3066-3079.

142) A. Massolle, J. Neugebauer, Pragmatic Improvement of Magnetic Exchange Couplings from Subsystem Density-Functional Theory through Orthogonalization of Subsystem Orbitals, J. Phys. Chem. C 125 (2021), 6176-6188.

141)  J. Tölle, T. Deilmann, M. Rohlfing, J. Neugebauer, Subsystem-Based GW/Bethe-Salpeter-Equation, J. Chem. Theory Comput. 17 (2021), 2186-2199.

140) V. Tegethoff, T. Lübbering, C. Schulte to Brinke, B. Schirmer, J. Neugebauer, F.E. Hahn, Synthesis of Ruthenium(II) Complexes Bearing Macrocyclic [11]ane-P2CNHC Ligands by a Template-Controlled Domino-Reaction, Organometallics 40 (2021), 606-617.

139) J. Exner, I. Maisuls, A. Massolle, S. Klabunde, M.R. Hansen, C.A. Strassert, J. Neugebauer, H. Eckert, A. Studer, Electronic effects in profluorescent benzotriazinyl radicals: a combined experimental and theoretical study, Phys. Chem. Chem. Phys. 23 (2021), 2999-3007.

138) X. Meng, H. Klaasen, L. Viergutz, B. Schulze Lammers, M.C. Witteler, H. Mönig, S. Amirjalayer, L. Liu, J. Neugebauer, H.-Y. Gao, A. Studer, H. Fuchs, Azo bond formation on metal surfaces, Angew. Chem. Int. Ed. 60 (2021), 1458-1464.


137) M. Bensberg, J. Neugebauer, Density-Functional Theory-Based Embedding Approaches for Transition-Metal Complexes, Phys. Chem. Chem. Phys. 22 (2020), 26093-26103.

136) G.J. Janssen, P. Eschenbach, P. Kurle, B.E. Bode, J. Neugebauer, H.J.M. de Groot, J. Matysik, A. Alia, Analysis of the electronic structure of the primary electron donor of photosystem I of Spirodela oligorrhiza by photochemically induced dynamic nuclear polarization solid-state nuclear magnetic resonance, Magn. Reson. 1 (2020), 261-274.

135) J. Tölle, L. Cupellini, B. Mennucci, J. Neugebauer, Electronic Couplings for Photo-Induced Processes from Subsystem Time-Dependent Density-Functional Theory: The Role of the Diabatization, J. Chem. Phys. 153 (2020), 184113.

134) J. Ren, H. Klaasen, M.C. Witteler, L. Viergutz, J. Neugebauer, H.-Y. Gao, A. Studer, H. Fuchs, Aryl Triflates in On-Surface Chemistry, Chem. Eur. J. 26 (2020), 16727-16732.

133) A. Massolle, J. Neugebauer, Subsystem Density-Functional Theory for Interacting Open-Shell Systems: Spin Densities and Magnetic Exchange Couplings, Faraday Discuss. 224 (2020), 201-226.

132) D. Artiukhin, P. Eschenbach, J. Neugebauer, Computational Investigation of the Spin-Density Asymmetry in Photosynthetic Reaction Center Models from First Principles, J. Phys. Chem. B 124 (2020), 4873-4888 .

131) M. Bensberg, J. Neugebauer, Orbital Alignment for Accurate Projection-Based Embedding Calculations along Reaction Paths, J. Chem. Theory Comput. 16 (2020), 3607-3619.

130) N. Niemeyer, J. Tölle, J. Neugebauer, Approximate versus Exact Embedding for Chiroptical Properties: Reconsidering Failures in Potential and Response, J. Chem. Theory Comput. 16 (2020), 3104-3120.

129) W. Li, T. Wagener, L. Hellmann, C. Daniliuc, C. Mück-Lichtenfeld, J. Neugebauer, F. Glorius, Design of Ru(II)-NHC-Diamine Precatalysts Directed by Ligand Cooperation: Application and Mechanistic Investigations for Asymmetric Hydrogenation, J. Am. Chem. Soc. 142 (2020), 7100-7107.

128) L. Scholz, J. Tölle, J. Neugebauer, Analysis of Environment Response Effects on Excitation Energies within Subsystem-based Time-Dependent Density-Functional Theory, Int. J. Quantum Chem. (2020), e26213.



127) M.C. Börner, J. Neugebauer, Optimizing Bidentate N-Heterocyclic Carbene Ligands for the Modification of Late Transition Metal Surfaces - New Insights Through Theory, Phys. Chem. Chem. Phys. 21 (2019), 24926-24934selected as a 2019 HOT PCCP article.

126) S. Paul, U. Roy, M. Böckers, J. Neugebauer, A. Alia, J. Matysik, 15N photo-CIDNP MAS NMR analysis of a bacterial photosynthetic reaction center of Rhodobacter sphaeroides wildtype , J. Chem. Phys. 151 (2019), 195101.

125) J. Tölle, M. Böckers, N. Niemeyer, J. Neugebauer, Inter-Subsystem Charge-Transfer Excitations in Exact Subsystem Time-Dependent Density-Functional Theory, J. Chem. Phys. 151 (2019), 174109.

124) H. Klaasen, L. Liu, H.-Y. Gao, L. Viergutz, P.A. Held, T. Knecht, X. Meng, M.C. Börner, D. Barton, S. Amirjalayer, J. Neugebauer, A. Studer, H. Fuchs, Intermolecular Coupling and Intramolecular Cyclization of Aryl Nitriles on Au(111), Chem. Commun. 55 (2019), 11611-11614.

123) R. Das, J. Blumberg, C. Daniliuc, D. Schnieders, J. Neugebauer, Y.-F. Han, F.E. Hahn, Regioselective N- and C-Metalation of Neutral 2-Halogenobenzimidazole Derivatives, Organometallics 38 (2019), 3278-3285.

122) D. Schnieders, B.T.H. Tsui, M.M.H. Sung, M.R. Bortolus, G.J. Schrobilgen, J. Neugebauer, R.H. Morris, Metal Hydride Vibrations: The Trans Effect of the Hydride, Inorg. Chem. 58 (2019), 12467-12479.

121) M. Bensberg, J. Neugebauer, Direct Orbital Selection for Projection-Based Embedding, J. Chem. Phys. 150 (2019), 214106.

120) J. Tölle, M. Böckers, J. Neugebauer, Exact Subsystem Time-Dependent Density-Functional Theory, J. Chem. Phys. 150 (2019), 181101.

119) M. Bensberg, J. Neugebauer, Automatic Basis-Set Adaptation in Projection-Based Embedding, J. Chem. Phys. 150 (2019), 184104 [Erratum: J. Chem. Phys. 151 (2019) 139903].



118) G.J. Janssen, P. Bielytskyi, D.G. Artiukhin, J. Neugebauer, H.J.M. de Groot, J. Matysik, A. Alia, Photochemically induced dynamic nuclear polarization NMR on photosystem II: donor cofactor observed in entire plant, Scientific Reports 8 (2018), 17853.

117) J. Exner, S. Eusterwiemann, O. Janka, C. Doerenkamp, A. Massolle, O. Niehaus, C.G. Daniliuc, R. Pöttgen, J. Neugebauer, A. Studer, H. Eckert, Antiferromagnetic Ordering Based on Intermolecular Interactions via London Dispersion Interactions in Amphiphilic TEMPO Ammonium Salts, Phys. Chem. Chem. Phys. 20 (2018), 28979-28983.

116) K. Klahr, D. Schlüns, J. Neugebauer, Geometry Optimizations in a Subsystem DFT Formalism: A Benchmark Study, J. Chem. Theory Comput. 14 (2018), 5631-5644.

115) S. Eusterwiemann, C. Doerenkamp, T. Dresselhaus, O. Janka, C.G. Daniliuc, R. Pöttgen, A. Studer, H. Eckert, J. Neugebauer, Ferro- or Antiferromagnetism? Heisenberg Chains in the Crystal Structures of Verdazyl Radicals, Phys. Chem. Chem. Phys. 20 (2018), 22902-22908.

114) H. Klaasen, L. Liu, X. Meng, P.-A. Held, H.-Y. Gao, D. Barton, C. Mück-Lichtenfeld, J. Neugebauer, H. Fuchs, A. Studer, Reaction Selectivity in On-Surface Chemistry by Surface Coverage Control - Alkyne Dimerization versus Alkyne Trimerization, Chem. Eur. J. 24 (2018), 15303-15308.

113) M. Böckers, J. Neugebauer, Excitation Energies of Embedded Open-Shell Systems: Unrestricted Frozen-Density-Embedding Time-Dependent Density-Functional Theory, J. Chem. Phys. 149 (2018), 074102.

112) D. Schnieders, J. Neugebauer, Accurate Embedding through Potential Reconstruction: A Comparison of Different Strategies, J. Chem. Phys. 149 (2018), 054103.

111) D.G. Artiukhin, J. Neugebauer, Frozen-Density Embedding as a Quasi-Diabatization Tool: Charge-Localized States for Spin-Density Calculations, J. Chem. Phys. 148 (2018), 214104.

110) L. Liu, H. Klaasen, A. Timmer, H.-Y. Gao, D. Barton, H. Mönig, J. Neugebauer, H. Fuchs, A. Studer, α-Diazo Ketones in On-Surface Chemistry, J. Am. Chem. Soc. 140 (2018), 6000-6005.

109) A. Massolle, T. Dresselhaus, S. Eusterwiemann, C. Doerenkamp, H. Eckert, A. Studer, J. Neugebauer, Towards reliable references for electron paramagnetic resonance parameters based on quantum chemistry: the case of verdazyl radicals, Phys. Chem. Chem. Phys. 20 (2018), 7661-7675.

108) J. P. Unsleber, T. Dresselhaus, K. Klahr, D. Schnieders, M. Böckers, D. Barton, J. Neugebauer, SERENITY: A Subsystem Quantum Chemistry Program, J. Comput. Chem. 39 (2018), 788-798; selected for front cover.

107) J. P. Unsleber, J. Neugebauer, R.H. Morris, DFT methods applied to answer the question: how accurate is the Ligand Acidity Constant method for estimating the pKa of transition metal hydride complexes MHXL4 when X is varied?, Dalton Trans. 47 (2018), 2739-2747.


106) J. Metternich, D. Artiukhin, M. Holland, M. von Bremen-Kühne, J. Neugebauer, R. Gilmour, Photocatalytic E→Z Isomerization of Polarized Alkenes Inspired by the Visual Cycle: Mechanistic Dichotomy and Origin of Selectivity, J. Org. Chem. 82 (2017), 9955-9977;  highlighted in ACS Cent. Sci.; selected as an ACS Editor's Choice article.

105) S. Eusterwiemann, C. Doerenkamp, T. Dresselhaus, O. Janka, M. de Olieira, C.G. Daniliuc, H. Eckert, J. Neugebauer, R. Pöttgen,  A. Studer, Strong Intermolecular Antiferromagnetic Verdazyl-Verdazyl Coupling in the Solid State, Phys. Chem. Chem. Phys. 19 (2017), 15681-15685.

104) H.-Y. Gao, P. A. Held, S. Amirjalayer, L. Liu, A. Timmer, B. Schirmer, O. Diaz Arado, H. Mönig, C. Mück-Lichtenfeld, J. Neugebauer, A. Studer, H. Fuchs, Intermolecular On-Surface σ-Bond Metathesis, J. Am. Chem. Soc. 139 (2017), 7012-7019.

103) S. Eusterwiemann, T. Dresselhaus, C. Doerenkamp, O. Janka, O. Niehaus, A. Massolle, C.G. Daniliuc, H. Eckert, R. Pöttgen, J. Neugebauer, A. Studer, Cooperative Magnetism in Crystalline N-Aryl-substituted Verdazyl Radicals: First-Principles Predictions and Experimental Results, Chem. Eur. J. 23 (2017), 6069-6082.

102) A. Goez, J. Neugebauer, Embedding Methods in Quantum Chemistry. In: M. Wojcik, H. Nakatsuji, B. Kirtman, Y. Ozaki, eds., Frontiers of Quantum Chemistry, Springer, Tokyo (2017), pp. 139-179.

101) D. Barton, H.-Y. Gao, P.A. Held, A. Studer, H. Fuchs, N.L. Doltsinis, J. Neugebauer, Formation of Organometallic Intermediate States in On-Surface Ullmann Couplings, Chem. Eur. J. 23 (2017), 6190-6197.

100) D. Paul, F. Heins, S. Krupski, A. Hepp, C. Daniliuc, K. Klahr, J. Neugebauer, F. Glorius, F.E. Hahn, Synthesis and Reactivity of Intramolecularly NHC-Stabilized Germylenes and Stannylenes, Organometallics 36 (2017), 1001-1008.

99) D.G. Artiukhin, C.J. Stein, M. Reiher, J. Neugebauer, Quantum Chemical Spin Densities for Radical Cations of Photosynthetic Pigment Models, Photochem. Photobiol. 93 (2017), 815-833.

98) 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.

97) A. Goez, J. Neugebauer, Including Protein Density Relaxation Effects in First-Principles Embedding Calculations of Cofactor Excitation Energies, Mol. Phys. 115 (2017), 526-537.


96) 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.

95) 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.

94) 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.

93) 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.

92) R. van Leeuwen, J. Neugebauer, L. Visscher, F.M. Bickelhaupt, Editorial for PCCP themed issue "Developments in Density Functional Theory", Phys. Chem. Chem. Phys. 18 (2016), 20864.

91) P. A. Held, H.-Y. Gao, L. Liu, C. Mück-Lichtenfeld, A. Timmer, H. Mönig, D. Barton, J. Neugebauer, H. Fuchs, A. Studer, On-Surface Domino Reactions: Glaser Coupling and Dehydrogenative Coupling of a Biscarboxylic Acid to Form Polymeric Bisacylperoxides, Angew. Chem. Int. Ed. 55 (2016), 9777; P. A. Held, H.-Y. Gao, L. Liu, C. Mück-Lichtenfeld, A. Timmer, H. Mönig, D. Barton, J. Neugebauer, H. Fuchs, A. Studer, Oberflächen-Dominoreaktion: Glaser-Kupplung und dehydrierende Kupplung von Dicarbonsäuren unter Bildung eines polymeren Bisacylperoxids, Angew. Chem. 128 (2016), 9929.

90) D. Leifert, D.G. Artiukhin, J. Neugebauer, A. Galstyan, C.A. Strassert, A. Studer, Radical Perfluoroalkylation – Easy Access to 2 Perfluoroalkylindol-3-imines via Electron Catalysis, Chem. Comm. 52 (2016), 5997.

89) A. Kovyrshin, J. Neugebauer, Analytical Gradients for Excitation Energies from Frozen-Density Embedding, Phys. Chem. Chem. Phys. 18 (2016), 20955.

88) 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.

87) B. Jash, J. Neugebauer, J. Müller, Enantiospecific formation of a metal-mediated base pair inside a DNA duplex, Inorg. Chim. Acta 452 (2016), 181.


86) 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. Highlighted in Nachr. Chem. 63 (2015), 1158.

85) T. Dresselhaus, J. Neugebauer, Part and Whole in Wavefunction/DFT Embedding, Theor. Chem. Acc. 134 (2015), 97.

84) 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 Cu(II) hydrazone complex, Eur. J. Inorg. Chem. 2015 (2015), 4006.

83) D.G. Artiukhin, C. Jacob, J. Neugebauer, Excitation Energies from Frozen-Density Embedding with Accurate Embedding Potentials, J. Chem. Phys. 142 (2015), 234101.

82) I. Sinha, A. Hepp, B. Schirmer, J. Kösters, J. Neugebauer, J. Müller, Regioselectivity of the C-metalation of 6-furylpurine, Inorg. Chem. 54 (2015), 4183.

81) 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 Ag(I) Complexes to Ag(0) Doping, Chem. Eur. J. 21 (2015), 4541.

80) 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 [Erratum: J. Chem. Phys. 142 (2015) 189901]. arXiv version:

79) 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.


78) A. Dreuw, G.O. Beran, J. Neugebauer, Editorial: Computational Chemistry of Complex Bio- and Organic Systems: From Ground-State Reactivity and Spectroscopy to Excited-State Dynamics, ChemPhysChem 15 (2014), 3139.

77) D. Barton, C. König, J. Neugebauer,Vibronic-Structure Tracking: A Shortcut for Vibrationally Resolved UV/Vis-Spectra Calculations, J. Chem. Phys. 141 (2014), 164115. Highlighted in Nachr. Chem. 63 (2015), 6.

76) 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.

75) 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.

74) A. Solovyeva, M. Pavanello, J. Neugebauer, Describing Long-Range Charge-Separation Processes with Subsystem Density-Functional Theory, J. Chem. Phys. 140 (2014), 164103.

73) 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.

72) C.R. Jacob, J. Neugebauer, Subsystem Density-Functional Theory, WIREs Comput. Mol. Sci. 4 (2014), 325.


71) C. Daday, C. König, O. Valsson, J. Neugebauer, C. Filippi, State-Specific Embedding Potentials for Excitation-Energy Calculations, J. Chem. Theory Comput. 9 (2013), 2355.

70) C. König, J. Neugebauer, Exciton Coupling Mechanisms Analyzed with Subsystem TDDFT: Direct vs. Pseudo Exchange Effects, J. Phys. Chem. B 117 (2013), 3480.

69) C. König, J. Neugebauer, Protein Effects on the Optical Spectrum of the Fenna-Matthews-Olson Complex from Fully Quantum Chemical Calculations, J. Chem. Theory Comput. 9 (2013), 1808.

68) J. Neugebauer, Orbital-Free Embedding Calculations of Electronic Spectra, in: T. A. Wesolowski, Y. A. Wang, eds., Recent Progress in Orbital-Free Density Functional Theory, World Scientific, Singapore (2013), pp.323-354. ISBN: 978-9814436724.

67) M. Pavanello, T. Van Voorhis, L. Visscher, J. Neugebauer, An Accurate and Linear-Scaling Method for Calculating Charge-Transfer Excitation Energies and Diabatic Couplings, J. Chem. Phys. 138 (2013), 054101. arXiv version:

66) C. König, N. Schlüter, J. Neugebauer, Direct Determination of Exciton Couplings from Subsystem TDDFT within the Tamm--Dancoff Approximation, J. Chem. Phys. (2013), 138, 034104.

65) J. Neugebauer, Trendbericht: Subsystem- und Einbettungsmethoden, Nachr. Chemie 61 (2013), 320.


64) T. Weymuth, M. Haag, K. Kiewisch, S. Luber, S. Schenk, C. Jacob, C. Herrmann, J. Neugebauer, M. Reiher, MoViPac: Vibrational Spectroscopy with a Robust Meta-Program for Massively Parallel Standard and Inverse Calculations, J. Comput. Chem. 33 (2012), 2186.

63) A. Kovyrshin, F. De Angelis, J. Neugebauer, Selective TDDFT with Automatic Removal of Ghost Transitions: Application to a Perylene-Dye-Sensitized Solar Cell Model, Phys. Chem. Chem. Phys. 14 (2012), 8608.

62) A. Solovyeva, M. Pavanello, J. Neugebauer, Spin Densities from Subsystem Density-Functional Theory: Assessment and Application to a Photosynthetic Reaction Center Complex Model, J. Chem. Phys. 136 (2012), 194104.

61) T. Eisenmayer, H. de Groot, E. van de Wetering, J. Neugebauer, F. Buda, Mechanism and Reaction Coordinate of Directional Charge Separation in Bacterial Reaction Centers, J. Phys. Chem. Lett. 3 (2012), 694.

60) C. König, J. Neugebauer, Quantum Chemical Description of Absorption Properties and Excited-State Processes in Photosynthetic Systems, ChemPhysChem 13 (2012), 386.


59) M. Pavanello, J. Neugebauer, Linking the Historical and Chemical Definitions of Diabatic States for Charge and Excitation Energy Transfer Reactions in Condensed Phase, J. Chem. Phys. 135 (2011), 134113.

58) J. Boereboom, M.C. van Hemert, J. Neugebauer, The Resonance Raman Spectra of Spheroidene Revisited with a First-principles Approach, ChemPhysChem 12 (2011), 3157.

57) M. Pavanello, J. Neugebauer, Modelling Charge Transfer Reactions with the Frozen Density Embedding Formalism, J. Chem. Phys. 135 (2011), 234103. 

56) S. Fux, C.R. Jacob, J. Neugebauer, L. Visscher, M. Reiher, Response to "Comment on 'Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds' ", J. Chem. Phys. 135 (2011), 027102.

55) A. Kovyrshin, J. Neugebauer, Potential-Energy Surfaces of Local Excited States from Subsystem- and Selective Kohn-Sham-TDDFT, Chem. Phys. 391 (2011), 147.

54) C. König, J. Neugebauer, First-Principles Calculation of Electronic Spectra of Light-Harvesting Complex II, Phys. Chem. Chem. Phys. 13 (2011), 10475.

53) J. Neugebauer, J. Veldstra, F. Buda, Theoretical Spectroscopy of Astaxanthin in Crustacyanin Proteins: Absorption, Circular Dichroism, and Nuclear Magnetic Resonance, J. Phys. Chem. B 115 (2011), 3216. 


52) A. Kovyrshin, J. Neugebauer, State-Selective Optimization of Local Excited Electronic States in Extended Systems, J. Chem. Phys. 133 (2010), 174114.

51) J. Neugebauer, C. Curutchet, A. Muñoz-Losa, B. Mennucci, A Subsystem-TDDFT Approach for Solvent-Screening Effects on Excitation Energy Transfer Couplings, J. Chem. Theory Comput. 6 (2010), 1843.

50) T. Schmierer, S. Laimgruber, K. Haiser, K. Kiewisch, J. Neugebauer, P. Gilch, Femtosecond Spectroscopy on the Photochemistry of ortho-Nitrotoluene, Phys. Chem. Chem. Phys. 12 (2010), 15653.

49) S. Fux, C.R. Jacob, J. Neugebauer, L. Visscher, M. Reiher, Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds, J. Chem. Phys. 132 (2010), 164101.

48) T. Rohmer, C. Lang, C. Bongards, K. B. S. Sankar Gupta, J. Neugebauer, J. Hughes, W. Gärtner, J. Matysik, Phytochrome as a molecular machine: Revealing chromophore action during the Pfr → Pr photoconversion by magic-angle spinning NMR, J. Am. Chem. Soc. 132 (2010), 4431.

47) J. Neugebauer, Chromophore-Specific Theoretical Spectroscopy: From Subsystem Density Functional Theory to Mode-Specific Vibrational Spectroscopy, Phys. Reports 489 (2010), 1.

46) S. Luber, J. Neugebauer, M. Reiher, Enhancement and Deenhancement Effects in Vibrational Resonance Raman Optical Activity, J. Chem. Phys. 132 (2010), 044113.


45) E. Daviso, S. Prakash, A. Alia, P. Gast, J. Neugebauer, G. Jeschke, J. Matysik, The electronic structure of the primary electron donor of reaction centers of purple bacteria at atomic resolution as observed by photo-CIDNP 13C MAS NMR, Proc. Natl. Acad. Sci. (USA) 106 (2009), 22281.

44) J. Neugebauer, Subsystem-Based Theoretical Spectroscopy of Biomolecules and Biomolecular Assemblies, ChemPhysChem 10 (2009), 3148.

43) J. Neugebauer, On the Calculation of General Response Properties in Subsystem Density Functional Theory, J. Chem. Phys. 131 (2009), 084104.

42) K. Kiewisch, S. Luber, J. Neugebauer, M. Reiher, Intensity Tracking for Vibrational Spectra of Large Molecules, Chimia 63 (2009), 270.

41) S. Luber, J. Neugebauer, M. Reiher, Intensity Tracking for Theoretical Infrared Spectroscopy of Large Molecules, J. Chem. Phys. 130 (2009), 064105.


40) K. Kiewisch, J. Neugebauer, M. Reiher, Selective Calculation of High-Intensity Vibrations in Molecular Resonance Raman Spectra, J. Chem. Phys. 129 (2008), 204103.

39) S. Fux, K. Kiewisch, C.R. Jacob, J. Neugebauer, M. Reiher, Analysis of electron density distributions from subsystem density functional theory applied to coordination bonds, Chem. Phys. Lett. 461 (2008), 353.

38) S. Laimgruber, T. Schmierer, P. Gilch, K. Kiewisch, J. Neugebauer, The Ketene Intermediate in the Photochemistry of ortho-Nitrobenzaldehyde, Phys. Chem. Chem. Phys. 10 (2008), 3872.

37) C. Herrmann, J. Neugebauer, M. Reiher, QM/MM Vibrational Mode Tracking, J. Comput. Chem. 29 (2008), 2460.

36) V.P. Nicu, J. Neugebauer, E.J. Baerends, Effects of Complex Formation on Vibrational Circular Dichroism Spectra, J. Phys. Chem. A 112 (2008), 6978.

35) K. Kiewisch, G. Eickerling, M. Reiher, J. Neugebauer, Topological analysis of electron densities from Kohn-Sham and subsystem density functional theory,  J. Chem. Phys. 128 (2008), 044114.

34) J. Neugebauer, Photophysical Properties of Natural Light-Harvesting Complexes Studied by Subsystem Density-Functional Theory, J. Phys. Chem. B 112 (2008), 2207.

33) M. Schlangen, J. Neugebauer, M. Reiher, D. Schröder, J. Pitarch Lopez, M. Haryono, F. W. Heinemann, A. Grohmann, H. Schwarz, Gas-Phase C-H and N-H Bond Activation by a High Valent Nitrido-Iron Dication and -Transfer to Activated Olefins, J. Am. Chem. Soc. 130 (2008), 4285.

32) C. R. Jacob, J. Neugebauer, L. Visscher, A Flexible Implementation of Frozen-Density Embedding for Use in Multilevel Simulations, J. Comput. Chem. 29 (2008), 1011.

31) V.-P. Nicu, J. Neugebauer, S.K. Wolff, E.J. Baerends, A vibrational circular dichroism implementation within a Slater-type-orbital based density functional framework and its application to hexa- and hepta-helicenes, Theor. Chem. Acc. 119 (2008), 245.


30) J. Neugebauer, Induzierte Chiralität in Achiralen Lösungsmitteln - mysteriöse Solvenseffekte, aufgeklärt mit theoretischen Methoden, Angew. Chem. 119 (2007), 7884; J. Neugebauer, Induced Chirality in Achiral Media - How Theory Unravels Mysterious Solvent Effects, Angew. Chem. Int. Ed. 46 (2007), 7738.

29) C. Herrmann, J. Neugebauer, M. Presselt, M. Schmitt, S. Rau, J. Popp, M. Reiher, The First Photoexcitation Step of Ruthenium-Based Models for Artificial Photosynthesis Tracked by Resonance Raman Spectroscopy, J. Phys. Chem. B 111 (2007), 6078.

28) J. Neugebauer, Couplings between electronic transitions in a subsystem formulation of time-dependent density functional theory, J. Chem. Phys. 126 (2007), 134116.

27) C. Herrmann, J. Neugebauer, M. Reiher, Finding a needle in a haystack: Direct determination of vibrational signatures in complex systems, New J. Chem. 31 (2007), 818.


26) J. Neugebauer, E.J. Baerends, Exploring the Ability of Frozen-Density Embedding to Model Induced Circular Dichroism, J. Phys. Chem. A 110 (2006), 8786.

25) J. Neugebauer, O. Gritsenko, E.J. Baerends, Assessment of a Simple Correction for the Long-Range Charge-Transfer Problem in Time-Dependent Density-Functional Theory, J. Chem. Phys. 124 (2006), 214102.

24) C.R. Jacob, J. Neugebauer, L. Jensen, L. Visscher, Comparison of Frozen-Density Embedding and Discrete Reaction Field Solvent Models for Molecular Properties, Phys. Chem. Chem. Phys. 8 (2006), 2349.


23) J. Neugebauer, M.J. Louwerse, P. Belanzoni, T.A. Wesolowski, E.J. Baerends, Modeling solvent effects on electron spin resonance hyperfine couplings by frozen-density embedding, J. Chem. Phys. 123 (2005), 114101.

22) M. Reiher, J. Neugebauer, Comment on ``Gradient-based direct normal-mode analysis'' by A.L. Kaledin [J. Chem. Phys. 122 (2005), 184106], J. Chem. Phys. 123 (2005), 117101.

21) J. Neugebauer, C.R. Jacob, T.A. Wesolowski, E.J. Baerends, An Explicit Quantum Chemical Method for Modeling Large Solvation Shells Applied to Aminocoumarin C151, J. Phys. Chem. A 109 (2005), 7805.

20) J. Neugebauer, E.J. Baerends, M. Nooijen, J. Autschbach, Importance of vibronic effects on the circular dichroism spectrum of dimethyloxirane, J. Chem. Phys. 122 (2005), 234305.

19) C. Herrmann, J. Neugebauer, J. Gladysz, M. Reiher, Theoretical Study on the Spin-State Energy Splittings and Local Spin in Cationic [Re]-(C)n-[Re] Complexes, Inorg. Chem. 44 (2005), 6174.

18) J. Neugebauer, M.J. Louwerse, E.J. Baerends, T.A. Wesolowski, The merits of the frozen-density embedding scheme to model solvatochromic shifts, J. Chem. Phys. 122 (2005), 094115.

17) J. Neugebauer, E.J. Baerends, E.V. Efremov, F. Ariese, C. Gooijer, Combined Theoretical and Experimental Deep-UV Resonance Raman Studies of Substituted Pyrenes, J. Phys. Chem. A 109 (2005), 2100.

16) J. Neugebauer, E.J. Baerends, M. Nooijen, Vibronic Structure of the Permanganate Absorption Spectrum from Time-Dependent Density Functional Calculations, J. Phys. Chem. A 109 (2005), 1168.

15) B. Le Guennic, J. Autschbach, J. Neugebauer, M. Reiher, The ``Invisible'' 13C Chemical Shift of the Central Carbon Atom in [(Ph3PAu)6C]2+. A Theoretical Investigation, Chem. Eur. J. 11 (2005), 1677.


14) J. Neugebauer, E.J. Baerends, M. Nooijen, Vibronic coupling and double excitations in linear response time-dependent density functional calculations: Dipole-allowed states of N2, J. Chem. Phys. 121 (2004), 6155.

13) M. Reiher, J. Neugebauer, Convergence characteristics and efficiency of mode-tracking calculations on pre-selected molecular vibrations, Phys. Chem. Chem. Phys. 6 (2004), 4621.

12) J. Neugebauer, M. Reiher, Mode Tracking of Preselected Vibrations of One-Dimensional Molecular Wires, J. Phys. Chem. A 108 (2004), 2053.

11) J. Autschbach, B.A. Hess, M.P. Johansson, J. Neugebauer, M. Patzschke, P. Pyykkö, M. Reiher, D. Sundholm, Properties of WAu12, Phys. Chem. Chem. Phys. 6 (2004), 11.

10) J. Neugebauer, M. Reiher, Vibrational Center-Ligand Couplings in Transition Metal Complexes, J. Comput. Chem. 25 (2004), 587.

9) J. Neugebauer, B.A. Hess, Resonance Raman spectra of uracil based on Kramers-Kronig relations using time-dependent density functional calculations and multireference perturbation theory, J. Chem. Phys. 120 (2004), 11564.


8) J. Neugebauer, B.A. Hess, Fundamental vibrational frequencies of small polyatomic molecules from density-functional calculations and vibrational perturbation theory, J. Chem. Phys. 118 (2003), 7215.

7) M. Reiher, J. Neugebauer, A mode-selective quantum chemical method for tracking molecular vibrations applied to functionalized carbon nanotubes, J. Chem. Phys. 118 (2003), 1634.

6) J. Neugebauer, M. Reiher, B.A. Hess, 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, Springer-Verlag, Berlin 2003, pp. 157-169. ISBN: 978-3540004745.

5) M. Reiher, J. Neugebauer, B.A. Hess, 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-)), Z. Phys. Chem. 217 (2003), 91.


4) J. Neugebauer, M. Reiher, B.A. Hess, Coupled cluster Raman intensities: Assessment and comparison with multi-configuration and density functional methods, J. Chem. Phys. 117 (2002), 8623.

3) J. Neugebauer, M. Reiher, C. Kind, B.A. Hess, Quantum Chemical Calculation of Vibrational Spectra of Large Molecules - Raman and IR spectra for Buckminsterfullerene, J. Comput. Chem. 23 (2002), 895.

2) J. Neugebauer, M. Reiher, J. Hinze, Analytical local electron-electron interaction model potentials for atoms, Phys. Rev. A 66 (2002), 022717.

1) J. Neugebauer, M. Reiher, J. Hinze, Analysis of the asymptotic and short-range behavior of quasi-local Hartree-Fock and Dirac-Fock-Coulomb electron-electron interaction potentials, Phys. Rev. A 65 (2002), 032518.