List of works - Andreas Dreuw

A red-shifted two-photon-only caging group for three-dimensional photorelease.

scientific article

Advances in methods and algorithms in a modern quantum chemistry program package.

scientific article

Algebraic-diagrammatic construction scheme for the polarization propagator including ground-state coupled-cluster amplitudes. I. Excitation energies

scientific article published on 01 May 2019

Algebraic-diagrammatic construction scheme for the polarization propagator including ground-state coupled-cluster amplitudes. II. Static polarizabilities

scientific article published on 01 May 2019

Analytic nuclear gradients of the algebraic-diagrammatic construction scheme for the polarization propagator up to third order of perturbation theory

scientific article published on 01 May 2019

Benchmark of Excitation Energy Shifts from Frozen-Density Embedding Theory: Introduction of a Density-Overlap-Based Applicability Threshold

scientific article published on 02 July 2018

Benchmark of the Extension of Frozen-Density Embedding Theory to Nonvariational Correlated Methods: The Embedded-MP2 Case

scientific article published on 17 June 2021

Benchmarking Excited-State Calculations Using Exciton Properties.

scientific article published on 11 January 2018

CPPE: An Open-Source C++ and Python Library for Polarizable Embedding

scientific article published on 17 October 2019

Carotenoid radical cations as a probe for the molecular mechanism of nonphotochemical quenching in oxygenic photosynthesis

scientific article published on 15 March 2007

Characterizing Bonding Patterns in Diradicals and Triradicals by Density-Based Wave Function Analysis: A Uniform Approach

scientific article published on 21 December 2017

Complex excited state polarizabilities in the ADC/ISR framework

scientific article published on 01 August 2020

Computational design of a molecular triple photoswitch for wavelength-selective control

scientific article published on 21 September 2018

Crystal structure of plant light-harvesting complex shows the active, energy-transmitting state

scientific article

Deciphering excited state properties utilizing algebraic diagrammatic construction schemes of decreasing order

scientific article published on 20 February 2021

Detailed Wave Function Analysis for Multireference Methods: Implementation in the Molcas Program Package and Applications to Tetracene

scientific article published on 3 October 2017

Efficient Open-Source Implementations of Linear-Scaling Polarizable Embedding: Use Octrees to Save the Trees

scientific article published on 05 May 2021

Efficient implementation of the non-Dyson third-order algebraic diagrammatic construction approximation for the electron propagator for closed- and open-shell molecules

scientific article published on 01 February 2019

Electron-Hole Correlation as Unambiguous and Universal Classification for the Nature of Low-Lying ππ* States of Nitrogen Heterocycles

scientific article published on 01 October 2019

Evaluation of the restricted virtual space approximation in the algebraic-diagrammatic construction scheme for the polarization propagator to speed-up excited-state calculations.

scientific article published on 27 March 2017

Excited state dynamics of the s-trans-1, 3-butadiene cation: An ab initio quantum dynamical analysis

scientific article published on 01 September 2019

Extension of frozen-density embedding theory for non-variational embedded wavefunctions

scientific article published on 01 March 2019

Force-induced retro-click reaction of triazoles competes with adjacent single-bond rupture

scientific article published on 13 June 2017

Gator: A Python‐driven program for spectroscopy simulations using correlated wave functions

scientific article published in 2021

Geometry dependence of excitonic couplings and the consequences for configuration‐space sampling

scientific article published on 16 May 2021

Homoconjugation and Intramolecular Charge Transfer in Extended Aromatic Triptycenes with Different π-Planes

scientific article published on 04 November 2020

Interatomic and Intermolecular Coulombic Decay

scientific article published on 09 October 2020

Intermediate state representation approach to physical properties of molecular electron-detached states. I. Theory and implementation

scientific article published on 01 January 2020

Intermediate state representation approach to physical properties of molecular electron-detached states. II. Benchmarking

scientific article published on 01 January 2020

Lewis Acid Catalyzed Enantioselective Photochemical Rearrangements on the Singlet Potential Energy Surface

scientific article published on 16 December 2019

Mechanism and cis/trans Selectivity of Vinylogous Nazarov-type [6π] Photocyclizations †.

scientific article published on 22 December 2017

Meltdown! Local Heating by Decaying Excited Host Positive Polarons Triggers Aggregation Quenching in Blue PhOLEDs

scientific article published on 04 September 2018

Modeling Molecules under Pressure with Gaussian Potentials

scientific article published on 22 December 2020

Molecular Mechanism of Flavin Photoprotection by Archaeal Dodecin: Photoinduced Electron Transfer and Mg2+-Promoted Proton Transfer.

scientific article

New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations

scientific article

OpenMolcas: From Source Code to Insight

scientific article published on 01 October 2019

Polarizable Embedding Combined with the Algebraic Diagrammatic Construction: Tackling Excited States in Biomolecular Systems

scientific article published on 22 August 2018

Properties of zeaxanthin and its radical cation bound to the minor light-harvesting complexes CP24, CP26 and CP29.

scientific article published on 24 February 2009

Quantum Chemical Strain Analysis For Mechanochemical Processes

scientific article

Regular Fluorescence of 4-Fluoro-N,N-dimethylaniline: No Charge Transfer and No Twisting.

scientific article published on 20 July 2017

Resonant Inelastic X-ray Scattering Amplitudes and Cross Sections in the Algebraic Diagrammatic Construction/Intermediate State Representation (ADC/ISR) Approach.

scientific article published on 22 September 2017

Similarities and differences of the Lagrange formalism and the intermediate state representation in the treatment of molecular properties

scientific article published on 01 April 2019

Simulating X-ray Emission Spectroscopy with Algebraic Diagrammatic Construction Schemes for the Polarization Propagator

scientific article published on 23 December 2018

Simulating X-ray Spectroscopies and Calculating Core-Excited States of Molecules

scientific article published on 12 June 2018

Singlet Fission in Tetraaza-TIPS-Pentacene Oligomers: From fs Excitation to μs Triplet Decay via the Biexcitonic State

scientific article published on 05 December 2019

Substituting Coumarins for Quinolinones: Altering the Cycloreversion Potential Energy Landscape

scientific article published on 18 September 2018

Tailoring Ultrafast Singlet Fission by the Chemical Modification of Phenazinothiadiazoles

scientific article published on 22 May 2019

The All-Seeing Eye of Resonant Auger Electron Spectroscopy: A Study on Aqueous Solution Using Tender X-rays

scientific article published on 18 July 2018

The Spin-Flip Variant of the Algebraic-Diagrammatic Construction Yields the Correct Topology of S1/S0 Conical Intersections

scientific article published on 25 July 2017

Thiophenylazobenzene: An Alternative Photoisomerization Controlled by Lone-Pair⋅⋅⋅π Interaction

scientific article published on 18 November 2019

Toward quantum-chemical method development for arbitrary basis functions

scientific article published on 01 August 2018

Twist and Return−Induced Ring Strain Triggers Quick Relaxation of a (Z)-Stabilized Cyclobisazobenzene

scientific article published on 08 August 2018

Twisting and bending photo-excited phenylethynylbenzenes - a theoretical analysis

scientific article published on 01 May 2020

Unitary coupled cluster ground- and excited-state molecular properties

scientific article published on 01 August 2020

Universal Exciton Size in Organic Polymers is Determined by Nonlocal Orbital Exchange in Time-Dependent Density Functional Theory.

scientific article published on 23 February 2017

Vertical ionization potential benchmark for unitary coupled-cluster and algebraic-diagrammatic construction methods

scientific article published in 2022

XABOOM: An X-ray Absorption Benchmark of Organic Molecules Based on Carbon, Nitrogen, and Oxygen 1s → π* Transitions

scientific article published on 06 February 2021

[6π] Photocyclization to cis-Hexahydrocarbazol-4-ones: Substrate Modification, Mechanism, and Scope

scientific article published in February 2019

List of works by Andreas Dreuw

A red-shifted two-photon-only caging group for three-dimensional photorelease.

Advances in methods and algorithms in a modern quantum chemistry program package.

Algebraic-diagrammatic construction scheme for the polarization propagator including ground-state coupled-cluster amplitudes. I. Excitation energies

Algebraic-diagrammatic construction scheme for the polarization propagator including ground-state coupled-cluster amplitudes. II. Static polarizabilities

Analytic nuclear gradients of the algebraic-diagrammatic construction scheme for the polarization propagator up to third order of perturbation theory

Benchmark of Excitation Energy Shifts from Frozen-Density Embedding Theory: Introduction of a Density-Overlap-Based Applicability Threshold

Benchmark of the Extension of Frozen-Density Embedding Theory to Nonvariational Correlated Methods: The Embedded-MP2 Case

Benchmarking Excited-State Calculations Using Exciton Properties.

CPPE: An Open-Source C++ and Python Library for Polarizable Embedding

Carotenoid radical cations as a probe for the molecular mechanism of nonphotochemical quenching in oxygenic photosynthesis

Characterizing Bonding Patterns in Diradicals and Triradicals by Density-Based Wave Function Analysis: A Uniform Approach

Complex excited state polarizabilities in the ADC/ISR framework

Computational design of a molecular triple photoswitch for wavelength-selective control

Crystal structure of plant light-harvesting complex shows the active, energy-transmitting state

Deciphering excited state properties utilizing algebraic diagrammatic construction schemes of decreasing order

Detailed Wave Function Analysis for Multireference Methods: Implementation in the Molcas Program Package and Applications to Tetracene

Efficient Open-Source Implementations of Linear-Scaling Polarizable Embedding: Use Octrees to Save the Trees

Efficient implementation of the non-Dyson third-order algebraic diagrammatic construction approximation for the electron propagator for closed- and open-shell molecules

Electron-Hole Correlation as Unambiguous and Universal Classification for the Nature of Low-Lying ππ* States of Nitrogen Heterocycles

Evaluation of the restricted virtual space approximation in the algebraic-diagrammatic construction scheme for the polarization propagator to speed-up excited-state calculations.

Excited state dynamics of the s-trans-1, 3-butadiene cation: An ab initio quantum dynamical analysis

Extension of frozen-density embedding theory for non-variational embedded wavefunctions

Force-induced retro-click reaction of triazoles competes with adjacent single-bond rupture

Gator: A Python‐driven program for spectroscopy simulations using correlated wave functions

Geometry dependence of excitonic couplings and the consequences for configuration‐space sampling

Homoconjugation and Intramolecular Charge Transfer in Extended Aromatic Triptycenes with Different π-Planes

Interatomic and Intermolecular Coulombic Decay

Intermediate state representation approach to physical properties of molecular electron-detached states. I. Theory and implementation

Intermediate state representation approach to physical properties of molecular electron-detached states. II. Benchmarking

Lewis Acid Catalyzed Enantioselective Photochemical Rearrangements on the Singlet Potential Energy Surface

Mechanism and cis/trans Selectivity of Vinylogous Nazarov-type [6π] Photocyclizations †.

Meltdown! Local Heating by Decaying Excited Host Positive Polarons Triggers Aggregation Quenching in Blue PhOLEDs

Modeling Molecules under Pressure with Gaussian Potentials

Molecular Mechanism of Flavin Photoprotection by Archaeal Dodecin: Photoinduced Electron Transfer and Mg2+-Promoted Proton Transfer.

New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations

OpenMolcas: From Source Code to Insight

Polarizable Embedding Combined with the Algebraic Diagrammatic Construction: Tackling Excited States in Biomolecular Systems

Properties of zeaxanthin and its radical cation bound to the minor light-harvesting complexes CP24, CP26 and CP29.

Quantum Chemical Strain Analysis For Mechanochemical Processes

Regular Fluorescence of 4-Fluoro-N,N-dimethylaniline: No Charge Transfer and No Twisting.

Resonant Inelastic X-ray Scattering Amplitudes and Cross Sections in the Algebraic Diagrammatic Construction/Intermediate State Representation (ADC/ISR) Approach.

Similarities and differences of the Lagrange formalism and the intermediate state representation in the treatment of molecular properties

Simulating X-ray Emission Spectroscopy with Algebraic Diagrammatic Construction Schemes for the Polarization Propagator

Simulating X-ray Spectroscopies and Calculating Core-Excited States of Molecules

Singlet Fission in Tetraaza-TIPS-Pentacene Oligomers: From fs Excitation to μs Triplet Decay via the Biexcitonic State

Substituting Coumarins for Quinolinones: Altering the Cycloreversion Potential Energy Landscape

Tailoring Ultrafast Singlet Fission by the Chemical Modification of Phenazinothiadiazoles

The All-Seeing Eye of Resonant Auger Electron Spectroscopy: A Study on Aqueous Solution Using Tender X-rays

The Spin-Flip Variant of the Algebraic-Diagrammatic Construction Yields the Correct Topology of S1/S0 Conical Intersections

Thiophenylazobenzene: An Alternative Photoisomerization Controlled by Lone-Pair⋅⋅⋅π Interaction

Toward quantum-chemical method development for arbitrary basis functions

Twist and Return−Induced Ring Strain Triggers Quick Relaxation of a (Z)-Stabilized Cyclobisazobenzene

Twisting and bending photo-excited phenylethynylbenzenes - a theoretical analysis

Unitary coupled cluster ground- and excited-state molecular properties

Universal Exciton Size in Organic Polymers is Determined by Nonlocal Orbital Exchange in Time-Dependent Density Functional Theory.

Vertical ionization potential benchmark for unitary coupled-cluster and algebraic-diagrammatic construction methods

XABOOM: An X-ray Absorption Benchmark of Organic Molecules Based on Carbon, Nitrogen, and Oxygen 1s → π* Transitions

[6π] Photocyclization to cis-Hexahydrocarbazol-4-ones: Substrate Modification, Mechanism, and Scope