Johannes Neugebauer

Publication Activity (10 Years)

Years Active: 2018-2024
Publications (10 Years): 48

Top Topics

Density Functional Theory

Capillary Electrophoresis

Energy Transfer

Top Venues

Journal of chemical theory and computation

The Journal of chemical physics

Nature communications

Physical chemistry chemical physics : PCCP

This page only lists publications with an associated author ORCID identifier.

Publications

Sérgio R Domingos, Denis S Tikhonov, Amanda L Steber, Patrick Eschenbach, Sebastien Gruet, Helgi Rafn Hrodmarsson, Kévin Martin, Gustavo A García, Laurent Nahon, Johannes Neugebauer, Narcis Avarvari, Melanie Schnell
Evolution of the ionisation energy with the stepwise growth of chiral clusters of [4]helicene. Nature communications 15 (1) (2024)
Dana Glikman, Leonard Wyszynski, Valentin Lindfeld, Sebastian Hochstädt, Michael Ryan Hansen, Johannes Neugebauer, Monika Schönhoff, Björn Braunschweig
Charge Regulation at the Nanoscale as Evidenced from Light-Responsive Nanoemulsions. Journal of the American Chemical Society (2024)
Torsten Dünnebacke, Niklas Niemeyer, Sebastian Baumert, Sebastian Hochstädt, Lorenz Borsdorf, Michael Ryan Hansen, Johannes Neugebauer, Gustavo Fernández
Molecular and supramolecular adaptation by coupled stimuli. Nature communications 15 (1) (2024)
Torsten Dünnebacke, Niklas Niemeyer, Sebastian Baumert, Sebastian Hochstädt, Lorenz Borsdorf, Michael Ryan Hansen, Johannes Neugebauer, Gustavo Fernández
Molecular and supramolecular adaptation by coupled stimuli. Nature communications 15 (1) (2024)
Sabine Käfer, Niklas Niemeyer, Johannes Tölle, Johannes Neugebauer
Triplet Excitation-Energy Transfer Couplings from Subsystem Time-Dependent Density-Functional Theory. Journal of chemical theory and computation 20 (6) (2024)
Johannes Tölle, Niklas Niemeyer, Johannes Neugebauer
Accelerating Analytic-Continuation GW Calculations with a Laplace Transform and Natural Auxiliary Functions. Journal of chemical theory and computation 20 (5) (2024)
Dana Glikman, Leonard Wyszynski, Valentin Lindfeld, Sebastian Hochstädt, Michael Ryan Hansen, Johannes Neugebauer, Monika Schönhoff, Björn Braunschweig
Charge Regulation at the Nanoscale as Evidenced from Light-Responsive Nanoemulsions. Journal of the American Chemical Society 146 (12) (2024)
Sabine Käfer, Niklas Niemeyer, Johannes Tölle, Johannes Neugebauer
Triplet Excitation-Energy Transfer Couplings from Subsystem Time-Dependent Density-Functional Theory. Journal of chemical theory and computation (2024)
Sérgio R Domingos, Denis S Tikhonov, Amanda L Steber, Patrick Eschenbach, Sebastien Gruet, Helgi Rafn Hrodmarsson, Kévin Martin, Gustavo A García, Laurent Nahon, Johannes Neugebauer, Narcis Avarvari, Melanie Schnell
Evolution of the ionisation energy with the stepwise growth of chiral clusters of [4]helicene. Nature communications 15 (1) (2024)
Sérgio R Domingos, Denis S Tikhonov, Amanda L Steber, Patrick Eschenbach, Sebastien Gruet, Helgi Rafn Hrodmarsson, Kévin Martin, Gustavo A García, Laurent Nahon, Johannes Neugebauer, Narcis Avarvari, Melanie Schnell
Evolution of the ionisation energy with the stepwise growth of chiral clusters of [4]helicene. Nature communications 15 (1) (2024)
Torsten Dünnebacke, Niklas Niemeyer, Sebastian Baumert, Sebastian Hochstädt, Lorenz Borsdorf, Michael Ryan Hansen, Johannes Neugebauer, Gustavo Fernández
Molecular and supramolecular adaptation by coupled stimuli. Nature communications 15 (1) (2024)
Zohreh Amanollahi, Lukas Lampe, Moritz Bensberg, Johannes Neugebauer, Milica Feldt
On the accuracy of orbital based multi-level approaches for closed-shell transition metal chemistry. Physical chemistry chemical physics : PCCP (2023)
Carina Onneken, Tobias Morack, Julia Soika, Olga O Sokolova, Niklas Niemeyer, Christian Mück-Lichtenfeld, Constantin Gabriel Daniliuc, Johannes Neugebauer, Ryan Gilmour
Light-enabled deracemization of cyclopropanes by Al-salen photocatalysis. Nature (2023)
Johannes Tölle, Thorsten Deilmann, Michael Rohlfing, Johannes Neugebauer
Correction to "Subsystem-Based GW/Bethe-Salpeter Equation". Journal of chemical theory and computation 19 (9) (2023)
Zohreh Amanollahi, Lukas Lampe, Moritz Bensberg, Johannes Neugebauer, Milica Feldt
On the accuracy of orbital based multi-level approaches for closed-shell transition metal chemistry. Physical chemistry chemical physics : PCCP 25 (6) (2023)
Johannes Tölle, Thorsten Deilmann, Michael Rohlfing, Johannes Neugebauer
Correction to "Subsystem-Based GW/Bethe-Salpeter Equation". Journal of chemical theory and computation (2023)
Jessica A Martinez B, Lukas Paetow, Johannes Tölle, Xuecheng Shao, Pablo Ramos, Johannes Neugebauer, Michele Pavanello
Which Physical Phenomena Determines the Ionization Potential of Liquid Water? The journal of physical chemistry. B (2023)
Zohreh Amanollahi, Lukas Lampe, Moritz Bensberg, Johannes Neugebauer, Milica Feldt
On the accuracy of orbital based multi-level approaches for closed-shell transition metal chemistry. Physical chemistry chemical physics : PCCP (2023)
Lars Hellmann, Johannes Neugebauer
Automatic Generation of Auxiliary Basis Sets in Spherical Representation Using the Cholesky Decomposition. The journal of physical chemistry. A (2023)
Patrick Eschenbach, Johannes Neugebauer
Subsystem density-functional theory: A reliable tool for spin-density based properties. The Journal of chemical physics 157 (13) (2022)
Patrick Eschenbach, Denis G Artiukhin, Johannes Neugebauer
Reliable Isotropic Electron-Paramagnetic-Resonance Hyperfine Coupling Constants from the Frozen-Density Embedding Quasi-Diabatization Approach. The journal of physical chemistry. A 126 (44) (2022)
Moritz Bensberg, Paul L Türtscher, Jan P Unsleber, Markus Reiher, Johannes Neugebauer
Solvation Free Energies in Subsystem Density Functional Theory. Journal of chemical theory and computation 18 (2) (2022)
Lars Hellmann, Johannes Tölle, Niklas Niemeyer, Johannes Neugebauer
Automated Generation of Optimized Auxiliary Basis Sets for Long-Range-Corrected TDDFT Using the Cholesky Decomposition. Journal of chemical theory and computation 18 (5) (2022)
Johannes Tölle, Johannes Neugebauer
The Seamless Connection of Local and Collective Excited States in Subsystem Time-Dependent Density Functional Theory. The journal of physical chemistry letters 13 (4) (2022)
Johannes Tölle, Johannes Neugebauer
Correction to "The Seamless Connection of Local and Collective Excited States in Subsystem Time-Dependent Density Functional Theory". The journal of physical chemistry letters 13 (7) (2022)
Denis G Artiukhin, Patrick Eschenbach, Joerg Matysik, Johannes Neugebauer
Theoretical Assessment of Hinge-Type Models for Electron Donors in Reaction Centers of Photosystems I and II as well as of Purple Bacteria. The journal of physical chemistry. B 125 (12) (2021)
Lacheng Liu, Henning Klaasen, Melanie C Börner, Bertram Schulze Lammers, Alexander Timmer, Huihui Kong, Harry Mönig, Hong Ying Gao, Johannes Neugebauer, Harald Fuchs, Armido Studer
Polymerization of silanes through dehydrogenative Si-Si bond formation on metal surfaces. Nature chemistry 13 (4) (2021)
Linus Scholz, Johannes Neugebauer
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) (2021)
Johannes Tölle, Thorsten Deilmann, Michael Rohlfing, Johannes Neugebauer
Subsystem-Based GW/Bethe-Salpeter Equation. Journal of chemical theory and computation 17 (4) (2021)
Niklas Niemeyer, Johannes Tölle, Johannes Neugebauer
Approximate versus Exact Embedding for Chiroptical Properties: Reconsidering Failures in Potential and Response. Journal of chemical theory and computation 16 (5) (2020)
Moritz Bensberg, Johannes Neugebauer
Orbital Alignment for Accurate Projection-Based Embedding Calculations along Reaction Paths. Journal of chemical theory and computation 16 (6) (2020)
Johannes Tölle, Lorenzo Cupellini, Benedetta Mennucci, Johannes Neugebauer
Electronic couplings for photo-induced processes from subsystem time-dependent density-functional theory: The role of the diabatization. The Journal of chemical physics 153 (18) (2020)
Xiangzhi Meng, Henning Klaasen, Lena Viergutz, Bertram Schulze Lammers, Melanie C Börner, Harry Mönig, Saeed Amirjalayer, Lacheng Liu, Johannes Neugebauer, Hong Ying Gao, Armido Studer, Harald Fuchs
Azo bond formation on metal surfaces. Angewandte Chemie (International ed. in English) 60 (3) (2020)
Anja Massolle, Johannes Neugebauer
Subsystem density-functional theory for interacting open-shell systems: spin densities and magnetic exchange couplings. Faraday discussions (2020)
Denis G Artiukhin, Patrick Eschenbach, Johannes Neugebauer
Computational Investigation of the Spin-Density Asymmetry in Photosynthetic Reaction Center Models from First Principles. The journal of physical chemistry. B 124 (24) (2020)
Jindong Ren, Henning Klaasen, Melanie C Börner, Lena Viergutz, Johannes Neugebauer, Hong Ying Gao, Armido Studer, Harald Fuchs
Aryl Triflates in On-Surface Chemistry. Chemistry (Weinheim an der Bergstrasse, Germany) 26 (70) (2020)
Wei Li, Tobias Wagener, Lars Hellmann, Constantin G Daniliuc, Christian Mück-Lichtenfeld, Johannes Neugebauer, Frank Glorius
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) (2020)
Melanie C Börner, Johannes Neugebauer
Optimizing bidentate N-heterocyclic carbene ligands for the modification of late transition metal surfaces - new insights through theory. Physical chemistry chemical physics : PCCP 21 (45) (2019)
David Schnieders, Brian T H Tsui, Molly M H Sung, Mark R Bortolus, Gary J Schrobilgen, Johannes Neugebauer, Robert H Morris
Metal Hydride Vibrations: The Trans Effect of the Hydride. Inorganic chemistry 58 (18) (2019)
Johannes Tölle, Michael Böckers, Niklas Niemeyer, Johannes Neugebauer
Inter-subsystem charge-transfer excitations in exact subsystem time-dependent density-functional theory. The Journal of chemical physics 151 (17) (2019)
Shubhajit Paul, Upasana Roy, Michael Böckers, Johannes Neugebauer, A Alia, Joerg Matysik
15N photo-CIDNP MAS NMR analysis of a bacterial photosynthetic reaction center of Rhodobacter sphaeroides wildtype. The Journal of chemical physics 151 (19) (2019)
Henning Klaasen, Lacheng Liu, Hong Ying Gao, Lena Viergutz, Philipp A Held, Tobias Knecht, Xiangzhi Meng, Melanie C Börner, Dennis Barton, Saeed Amirjalayer, Johannes Neugebauer, Armido Studer, Harald Fuchs
Intermolecular coupling and intramolecular cyclization of aryl nitriles on Au(111). Chemical communications (Cambridge, England) 55 (77) (2019)
Jan P Unsleber, Thomas Dresselhaus, Kevin Klahr, David Schnieders, Michael Böckers, Dennis Barton, Johannes Neugebauer
Serenity: A subsystem quantum chemistry program. Journal of computational chemistry 39 (13) (2018)
Michael Böckers, Johannes Neugebauer
Excitation energies of embedded open-shell systems: Unrestricted frozen-density-embedding time-dependent density-functional theory. The Journal of chemical physics 149 (7) (2018)
Geertje J Janssen, Pavlo Bielytskyi, Denis G Artiukhin, Johannes Neugebauer, Huub J M de Groot, Joerg Matysik, A Alia
Photochemically induced dynamic nuclear polarization NMR on photosystem II: donor cofactor observed in entire plant. Scientific reports 8 (1) (2018)
David Schnieders, Johannes Neugebauer
Accurate embedding through potential reconstruction: A comparison of different strategies. The Journal of chemical physics 149 (5) (2018)
Kevin Klahr, Danny Schlüns, Johannes Neugebauer
Geometry Optimizations in a Subsystem Density Functional Theory Formalism: A Benchmark Study. Journal of chemical theory and computation 14 (11) (2018)
Denis G Artiukhin, Johannes Neugebauer
Frozen-density embedding as a quasi-diabatization tool: Charge-localized states for spin-density calculations. The Journal of chemical physics 148 (21) (2018)