Neugebauer, Johannes - Westfälische Wilhelms-Universität Münster

研究领域

Subsystem Density-Functional Theory and Frozen-Density Embedding First-Principles Electronic-Structure Calculations for Proteins Predicting Magnetic Properties Quantum Chemistry for Photosynthetic Systems Efficient Algorithms for Excited-State Calculations Theoretical On-Surface Chemistry Theoretical Vibrational Spectroscopy

近期论文

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C. Onneken, T. Morack, J. Soika, O. Sokolova, N. Niemeyer, C. Mück-Lichtenfeld, J. Neugebauer, R. Gilmour, Light-enabled deracemization of cyclopropanes by Al-salen photocatalysis, Nature (2023), DOI: 10.1038/s41586-023-06407-8. ChemRxiv Version: DOI: 10.26434/chemrxiv-2022-jvg3z 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. 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. 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 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. 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. P. Eschenbach, J. Neugebauer, Subsystem Density-Functional Theory: A Reliable Tool for Spin-Density Based Properties, J. Chem. Phys. 157 (2022), 130902. 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. 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. 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. 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. 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: https://arxiv.org/abs/2108.11228 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. M. Bensberg, J. Neugebauer, Direct Orbital Selection within the Domain-based Local Pair Natural Orbital Coupled-Cluster Method, J. Chem. Phys. 155 (2021), 224102. 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: https://arxiv.org/abs/2109.01877 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. 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. 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. 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. J. Tölle, T. Deilmann, M. Rohlfing, J. Neugebauer, Subsystem-Based GW/Bethe-Salpeter-Equation, J. Chem. Theory Comput. 17 (2021), 2186-2199. 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. 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. 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. M. Bensberg, J. Neugebauer, Density-Functional Theory-Based Embedding Approaches for Transition-Metal Complexes, Phys. Chem. Chem. Phys. 22 (2020), 26093-26103. 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. 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. 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. 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. 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 . M. Bensberg, J. Neugebauer, Orbital Alignment for Accurate Projection-Based Embedding Calculations along Reaction Paths, J. Chem. Theory Comput. 16 (2020), 3607-3619. 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. 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. 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.