List of works - Johannes Neugebauer

15N photo-CIDNP MAS NMR analysis of a bacterial photosynthetic reaction center of Rhodobacter sphaeroides wildtype

scientific article published on 01 November 2019

A Cyclometalated Ruthenium-NHC Precatalyst for the Asymmetric Hydrogenation of (Hetero)arenes and Its Activation Pathway

article

A Local Variant of the Conductor-Like Screening Model for Fragment-Based Electronic-Structure Methods

scientific article published on 22 October 2015

A Subsystem TDDFT Approach for Solvent Screening Effects on Excitation Energy Transfer Couplings

scientific article published on 01 June 2010

A flexible implementation of frozen-density embedding for use in multilevel simulations

scientific article

A mode-selective quantum chemical method for tracking molecular vibrations applied to functionalized carbon nanotubes

article

A vibrational circular dichroism implementation within a Slater-type-orbital based density functional framework and its application to hexa- and hepta-helicenes

article

Accurate embedding through potential reconstruction: A comparison of different strategies

scientific article published on 01 August 2018

Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds

article by Samuel Fux et al published 28 April 2010 in Journal of Chemical Physics

An Explicit Quantum Chemical Method for Modeling Large Solvation Shells Applied to Aminocoumarin C151

article

An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings

scientific article published in February 2013

Analysis of electron density distributions from subsystem density functional theory applied to coordination bonds

article

Analysis of the asymptotic and short-range behavior of quasilocal Hartree-Fock and Dirac-Fock-Coulomb electron-electron interaction potentials

Analytical gradients for excitation energies from frozen-density embedding

scientific article

Analytical gradients for subsystem density functional theory within the slater-function-based amsterdam density functional program.

scientific article

Approximate versus Exact Embedding for Chiroptical Properties: Reconsidering Failures in Potential and Response

scientific article published on 17 April 2020

Assessment of a simple correction for the long-range charge-transfer problem in time-dependent density-functional theory

scientific article published in June 2006

Automated Generation of Optimized Auxiliary Basis Sets for Long-Range-Corrected TDDFT Using the Cholesky Decomposition

scientific article published on 21 April 2022

Automatic basis-set adaptation in projection-based embedding

scientific article published on 01 May 2019

Benchmarking Electron Densities and Electrostatic Potentials of Proteins from the Three-Partition Frozen Density Embedding Method

scientific article published on 26 September 2016

Black-box determination of temperature-dependent susceptibilities for crystalline organic radicals with complex magnetic topologies

scientific article

Calculation of Complex Bio- and Organic Systems: From Ground-State Reactivity and Spectroscopy to Excited-State Dynamics

article

Chromophore-specific theoretical spectroscopy: From subsystem density functional theory to mode-specific vibrational spectroscopy

article

Combined Theoretical and Experimental Deep-UV Resonance Raman Studies of Substituted Pyrenes

scientific article published on 01 March 2005

Comment on “Gradient-based direct normal-mode analysis” [J. Chem. Phys. 122, 184106 (2005)]

article

Comparison of frozen-density embedding and discrete reaction field solvent models for molecular properties

article

Convergence characteristics and efficiency of mode-tracking calculations on pre-selected molecular vibrations

article

Cooperative Magnetism in Crystalline N-Aryl-Substituted Verdazyl Radicals: First-Principles Predictions and Experimental Results

scientific article

Coupled-cluster Raman intensities: Assessment and comparison with multiconfiguration and density functional methods

article published in 2002

Couplings between electronic transitions in a subsystem formulation of time-dependent density functional theory

scientific article published in April 2007

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?

scientific article published on 9 February 2018

Decarboxylative polymerization of 2,6-naphthalenedicarboxylic acid at surfaces

scientific article published on 26 June 2014

Density functional theory based embedding approaches for transition-metal complexes

scientific article published on 17 November 2020

Describing long-range charge-separation processes with subsystem density-functional theory.

scientific article

Design of Ru(II)-NHC-Diamine Precatalysts Directed by Ligand Cooperation: Applications and Mechanistic Investigations for Asymmetric Hydrogenation

scientific article published on 01 April 2020

Dioxygen Activation by an in situ Reduced CuIIHydrazone Complex

Direct determination of exciton couplings from subsystem time-dependent density-functional theory within the Tamm-Dancoff approximation

scientific article published in January 2013

Direct orbital selection for projection-based embedding

scientific article published on 01 June 2019

Editorial for PCCP themed issue "Developments in Density Functional Theory".

scientific article published on 13 July 2016

Effects of complex formation on vibrational circular dichroism spectra

scientific article published on 8 July 2008

Electronic couplings for photo-induced processes from subsystem time-dependent density-functional theory: The role of the diabatization

scientific article published on 01 November 2020

Enantiospecific formation of a metal-mediated base pair inside a DNA duplex

Enhancement and de-enhancement effects in vibrational resonance Raman optical activity

scientific article published in January 2010

Erratum: "Automatic basis-set adaptation in projection-based embedding" [J. Chem. Phys. 150, 184104 (2019)]

scientific article published on 01 October 2019

Erratum: "Self-consistent embedding of density-matrix renormalization group wavefunctions in a density functional environment" [J. Chem. Phys. 142, 044111 (2015)].

scientific article published in May 2015

Exact subsystem time-dependent density-functional theory

scientific article published on 01 May 2019

Excitation energies from frozen-density embedding with accurate embedding potentials

scientific article published in June 2015

Excitation energies of embedded open-shell systems: Unrestricted frozen-density-embedding time-dependent density-functional theory

scientific article published on 01 August 2018

Exciton Coupling Mechanisms Analyzed with Subsystem TDDFT: Direct vs Pseudo Exchange Effects

scientific article published on 25 March 2013

Exploring the Ability of Frozen-Density Embedding to Model Induced Circular Dichroism

article

Femtosecond spectroscopy on the photochemistry of ortho-nitrotoluene

scientific article published in July 2010

Finding a needle in a haystack: direct determination of vibrational signatures in complex systems

article

First-principles calculation of electronic spectra of light-harvesting complex II.

scientific article published on 2 March 2011

Formation of Organometallic Intermediate States in On-Surface Ullmann Couplings

scientific article

Frozen-density embedding as a quasi-diabatization tool: Charge-localized states for spin-density calculations

scientific article published on 01 June 2018

Fundamental vibrational frequencies of small polyatomic molecules from density-functional calculations and vibrational perturbation theory

article

Gas-phase C-H and N-H bond activation by a high valent nitrido-iron dication and NH-transfer to activated olefins

scientific article published on 8 March 2008

Geometry Optimizations in a Subsystem Density Functional Theory Formalism: A Benchmark Study

scientific article published on 01 October 2018

Importance of vibronic effects on the circular dichroism spectrum of dimethyloxirane

scientific article published in June 2005

Including protein density relaxation effects in first-principles embedding calculations of cofactor excitation energies

scholarly article by Albrecht Goez published in June 2016

Induced Chirality in Achiral Media—How Theory Unravels Mysterious Solvent Effects

scientific article published on 01 January 2007

Intensity Tracking for Vibrational Spectra of Large Molecules

article

Intensity tracking for theoretical infrared spectroscopy of large molecules

scientific article published in February 2009

Inter-subsystem charge-transfer excitations in exact subsystem time-dependent density-functional theory

scientific article published on 01 November 2019

Intermolecular On-Surface σ-Bond Metathesis.

scientific article published on 3 May 2017

Intermolecular coupling and intramolecular cyclization of aryl nitriles on Au(111)

scientific article published on 01 September 2019

Linking the historical and chemical definitions of diabatic states for charge and excitation energy transfer reactions in condensed phase

scientific article published in October 2011

M(O)V(I)P(AC): vibrational spectroscopy with a robust meta-program for massively parallel standard and inverse calculations

scientific article

Mechanism and Reaction Coordinate of Directional Charge Separation in Bacterial Reaction Centers

scientific article published on 27 February 2012

Metal Hydride Vibrations: The Trans Effect of the Hydride

scientific article published on 28 August 2019

Mode Tracking of Preselected Vibrations of One-Dimensional Molecular Wires

article

Modeling environment effects on pigment site energies: Frozen density embedding with fully quantum-chemical protein densities

Modeling solvent effects on electron-spin-resonance hyperfine couplings by frozen-density embedding

scientific article published in September 2005

Modelling charge transfer reactions with the frozen density embedding formalism

scientific article published in December 2011

NHC-Catalyzed Enantioselective Dearomatizing Hydroacylation of Benzofurans and Benzothiophenes for the Synthesis of Spirocycles

No need for external orthogonality in subsystem density-functional theory

scientific article published on 15 February 2016

On the accuracy of orbital based multi-level approaches for closed-shell transition metal chemistry

scientific article published in 2023

On the calculation of general response properties in subsystem density functional theory

scientific article published in August 2009

On-Surface Domino Reactions: Glaser Coupling and Dehydrogenative Coupling of a Biscarboxylic Acid To Form Polymeric Bisacylperoxides

scientific article published on 13 July 2016

Optimizing bidentate N-heterocyclic carbene ligands for the modification of late transition metal surfaces - new insights through theory

scientific article published on 07 November 2019

Orbital Alignment for Accurate Projection-Based Embedding Calculations along Reaction Paths

scientific article published on 19 May 2020

Part and whole in wavefunction/DFT embedding

Photochemically induced dynamic nuclear polarization NMR on photosystem II: donor cofactor observed in entire plant

scientific article published in Scientific Reports

Photophysical Properties of Natural Light-Harvesting Complexes Studied by Subsystem Density Functional Theory

scientific article published on 31 January 2008

Phytochrome as Molecular Machine: Revealing Chromophore Action during the Pfr → Pr Photoconversion by Magic-Angle Spinning NMR Spectroscopy

scientific article published in 2010

Phytochrome as molecular machine: revealing chromophore action during the Pfr --> Pr photoconversion by magic-angle spinning NMR spectroscopy

scientific article published in March 2010

Potential-energy surfaces of local excited states from subsystem- and selective Kohn–Sham-TDDFT

Properties of WAu12

article

Protein Effects on the Optical Spectrum of the Fenna-Matthews-Olson Complex from Fully Quantum Chemical Calculations

scientific article published on March 2013

Protein Response Effects on Cofactor Excitation Energies from First Principles: Augmenting Subsystem Time-Dependent Density-Functional Theory with Many-Body Expansion Techniques

scientific article published on 15 September 2021

Publisher’s Note: Analytical local electron-electron interaction model potentials for atoms [Phys. Rev. A66, 022717 (2002)]

QM/MM vibrational mode tracking

scientific article published in November 2008

Quantum Chemical Spin Densities for Radical Cations of Photosynthetic Pigment Models

scientific article published on May 2017

Quantum chemical calculation of vibrational spectra of large molecules?Raman and IR spectra for Buckminsterfullerene

article

Quantum chemical description of absorption properties and excited-state processes in photosynthetic systems

scientific article

Radical perfluoroalkylation – easy access to 2-perfluoroalkylindol-3-imines via electron catalysis

scientific article published on 11 April 2016

Regioselectivity of the C-metalation of 6-furylpurine: importance of directing effects

scientific article published on 22 April 2015

Resonance Raman spectra of uracil based on Kramers-Kronig relations using time-dependent density functional calculations and multireference perturbation theory

scientific article

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)]

article

Selective TDDFT with automatic removal of ghost transitions: application to a perylene-dye-sensitized solar cell model

scientific article published on 23 May 2012

Selective calculation of high-intensity vibrations in molecular resonance Raman spectra

scientific article

Self-consistent embedding of density-matrix renormalization group wavefunctions in a density functional environment ⬇️

scientific article published in January 2015

Sequential Surface Modification of Au Nanoparticles: From Surface-Bound AgIComplexes to Ag0Doping

article by Eva-Corinna Fritz et al published 4 February 2015 in Chemistry—A European Journal

Serenity: A subsystem quantum chemistry program

scientific article published on 10 January 2018

Solvation Free Energies in Subsystem Density Functional Theory

scientific article published on 05 January 2022

Spin densities from subsystem density-functional theory: Assessment and application to a photosynthetic reaction center complex model

article

State-Specific Embedding Potentials for Excitation-Energy Calculations

scientific article published on 22 April 2013

State-selective optimization of local excited electronic states in extended systems

scientific article published on November 2010

Strong intermolecular antiferromagnetic verdazyl-verdazyl coupling in the solid state.

scientific article published on 12 June 2017

Subsystem density-functional theory

scientific article

Subsystem density-functional theory for interacting open-shell systems: spin densities and magnetic exchange couplings

scientific article published on 01 October 2020

Subsystem-Based GW/Bethe–Salpeter Equation

scientific article published on 08 March 2021

Subsystem-DFT potential-energy curves for weakly interacting systems

scientific article published on June 2015

Subsystem-based theoretical spectroscopy of biomolecules and biomolecular assemblies

scientific article published on December 2009

Synthesis and Reactivity of Intramolecularly NHC-Stabilized Germylenes and Stannylenes

The "invisible" 13C NMR chemical shift of the central carbon atom in [(Ph3PAu)6C]2+: a theoretical investigation

scientific article published in February 2005

The First Photoexcitation Step of Ruthenium-Based Models for Artificial Photosynthesis Highlighted by Resonance Raman Spectroscopy

article

The electronic structure of the primary electron donor of reaction centers of purple bacteria at atomic resolution as observed by photo-CIDNP 13C NMR.

scientific article

The ketene intermediate in the photochemistry of ortho-nitrobenzaldehyde

scientific article published on 15 May 2008

The merits of the frozen-density embedding scheme to model solvatochromic shifts

scientific article published in March 2005

The resonance Raman spectra of spheroidene revisited with a first-principles approach

scientific article

Theoretical Study on the Spin-State Energy Splittings and Local Spin in Cationic [Re]−Cn−[Re] Complexes

Theoretical spectroscopy of astaxanthin in crustacyanin proteins: absorption, circular dichroism, and nuclear magnetic resonance

scientific article published on 10 March 2011

Topological analysis of electron densities from Kohn-Sham and subsystem density functional theory

article

Towards reliable references for electron paramagnetic resonance parameters based on quantum chemistry: the case of verdazyl radicals

scientific article published on 2 March 2018

Vibrational center-ligand couplings in transition metal complexes

scientific article

Vibronic Structure of the Permanganate Absorption Spectrum from Time-Dependent Density Functional Calculations

scientific article published on 01 February 2005

Vibronic coupling and double excitations in linear response time-dependent density functional calculations: Dipole-allowed states of N2

article

Vibronic-structure tracking: a shortcut for vibrationally resolved UV/Vis-spectra calculations

scientific article published in October 2014

Wavefunction in Density Functional Theory Embedding for Excited States: Which Wavefunctions, which Densities?

article

List of works by Johannes Neugebauer

15N photo-CIDNP MAS NMR analysis of a bacterial photosynthetic reaction center of Rhodobacter sphaeroides wildtype

A Cyclometalated Ruthenium-NHC Precatalyst for the Asymmetric Hydrogenation of (Hetero)arenes and Its Activation Pathway

A Local Variant of the Conductor-Like Screening Model for Fragment-Based Electronic-Structure Methods

A Subsystem TDDFT Approach for Solvent Screening Effects on Excitation Energy Transfer Couplings

A flexible implementation of frozen-density embedding for use in multilevel simulations

A mode-selective quantum chemical method for tracking molecular vibrations applied to functionalized carbon nanotubes

A vibrational circular dichroism implementation within a Slater-type-orbital based density functional framework and its application to hexa- and hepta-helicenes

Accurate embedding through potential reconstruction: A comparison of different strategies

Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds

An Explicit Quantum Chemical Method for Modeling Large Solvation Shells Applied to Aminocoumarin C151

An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings

Analysis of electron density distributions from subsystem density functional theory applied to coordination bonds

Analysis of the asymptotic and short-range behavior of quasilocal Hartree-Fock and Dirac-Fock-Coulomb electron-electron interaction potentials

Analytical gradients for excitation energies from frozen-density embedding

Analytical gradients for subsystem density functional theory within the slater-function-based amsterdam density functional program.

Approximate versus Exact Embedding for Chiroptical Properties: Reconsidering Failures in Potential and Response

Assessment of a simple correction for the long-range charge-transfer problem in time-dependent density-functional theory

Automated Generation of Optimized Auxiliary Basis Sets for Long-Range-Corrected TDDFT Using the Cholesky Decomposition

Automatic basis-set adaptation in projection-based embedding

Benchmarking Electron Densities and Electrostatic Potentials of Proteins from the Three-Partition Frozen Density Embedding Method

Black-box determination of temperature-dependent susceptibilities for crystalline organic radicals with complex magnetic topologies

Calculation of Complex Bio- and Organic Systems: From Ground-State Reactivity and Spectroscopy to Excited-State Dynamics

Chromophore-specific theoretical spectroscopy: From subsystem density functional theory to mode-specific vibrational spectroscopy

Combined Theoretical and Experimental Deep-UV Resonance Raman Studies of Substituted Pyrenes

Comment on “Gradient-based direct normal-mode analysis” [J. Chem. Phys. 122, 184106 (2005)]

Comparison of frozen-density embedding and discrete reaction field solvent models for molecular properties

Convergence characteristics and efficiency of mode-tracking calculations on pre-selected molecular vibrations

Cooperative Magnetism in Crystalline N-Aryl-Substituted Verdazyl Radicals: First-Principles Predictions and Experimental Results

Coupled-cluster Raman intensities: Assessment and comparison with multiconfiguration and density functional methods

Couplings between electronic transitions in a subsystem formulation of time-dependent density functional theory

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?

Decarboxylative polymerization of 2,6-naphthalenedicarboxylic acid at surfaces

Density functional theory based embedding approaches for transition-metal complexes

Describing long-range charge-separation processes with subsystem density-functional theory.

Design of Ru(II)-NHC-Diamine Precatalysts Directed by Ligand Cooperation: Applications and Mechanistic Investigations for Asymmetric Hydrogenation

Dioxygen Activation by an in situ Reduced CuIIHydrazone Complex

Direct determination of exciton couplings from subsystem time-dependent density-functional theory within the Tamm-Dancoff approximation

Direct orbital selection for projection-based embedding

Editorial for PCCP themed issue "Developments in Density Functional Theory".

Effects of complex formation on vibrational circular dichroism spectra

Electronic couplings for photo-induced processes from subsystem time-dependent density-functional theory: The role of the diabatization

Enantiospecific formation of a metal-mediated base pair inside a DNA duplex

Enhancement and de-enhancement effects in vibrational resonance Raman optical activity

Erratum: "Automatic basis-set adaptation in projection-based embedding" [J. Chem. Phys. 150, 184104 (2019)]

Erratum: "Self-consistent embedding of density-matrix renormalization group wavefunctions in a density functional environment" [J. Chem. Phys. 142, 044111 (2015)].

Exact subsystem time-dependent density-functional theory

Excitation energies from frozen-density embedding with accurate embedding potentials

Excitation energies of embedded open-shell systems: Unrestricted frozen-density-embedding time-dependent density-functional theory

Exciton Coupling Mechanisms Analyzed with Subsystem TDDFT: Direct vs Pseudo Exchange Effects

Exploring the Ability of Frozen-Density Embedding to Model Induced Circular Dichroism

Femtosecond spectroscopy on the photochemistry of ortho-nitrotoluene

Finding a needle in a haystack: direct determination of vibrational signatures in complex systems

First-principles calculation of electronic spectra of light-harvesting complex II.

Formation of Organometallic Intermediate States in On-Surface Ullmann Couplings

Frozen-density embedding as a quasi-diabatization tool: Charge-localized states for spin-density calculations

Fundamental vibrational frequencies of small polyatomic molecules from density-functional calculations and vibrational perturbation theory

Gas-phase C-H and N-H bond activation by a high valent nitrido-iron dication and NH-transfer to activated olefins

Geometry Optimizations in a Subsystem Density Functional Theory Formalism: A Benchmark Study

Importance of vibronic effects on the circular dichroism spectrum of dimethyloxirane

Including protein density relaxation effects in first-principles embedding calculations of cofactor excitation energies

Induced Chirality in Achiral Media—How Theory Unravels Mysterious Solvent Effects

Intensity Tracking for Vibrational Spectra of Large Molecules

Intensity tracking for theoretical infrared spectroscopy of large molecules

Inter-subsystem charge-transfer excitations in exact subsystem time-dependent density-functional theory

Intermolecular On-Surface σ-Bond Metathesis.

Intermolecular coupling and intramolecular cyclization of aryl nitriles on Au(111)

Linking the historical and chemical definitions of diabatic states for charge and excitation energy transfer reactions in condensed phase

M(O)V(I)P(AC): vibrational spectroscopy with a robust meta-program for massively parallel standard and inverse calculations

Mechanism and Reaction Coordinate of Directional Charge Separation in Bacterial Reaction Centers

Metal Hydride Vibrations: The Trans Effect of the Hydride

Mode Tracking of Preselected Vibrations of One-Dimensional Molecular Wires

Modeling environment effects on pigment site energies: Frozen density embedding with fully quantum-chemical protein densities

Modeling solvent effects on electron-spin-resonance hyperfine couplings by frozen-density embedding

Modelling charge transfer reactions with the frozen density embedding formalism

NHC-Catalyzed Enantioselective Dearomatizing Hydroacylation of Benzofurans and Benzothiophenes for the Synthesis of Spirocycles

No need for external orthogonality in subsystem density-functional theory

On the accuracy of orbital based multi-level approaches for closed-shell transition metal chemistry

On the calculation of general response properties in subsystem density functional theory

On-Surface Domino Reactions: Glaser Coupling and Dehydrogenative Coupling of a Biscarboxylic Acid To Form Polymeric Bisacylperoxides