List of works - Wolfgang Domcke

A 'bottom up', ab initio computational approach to understanding fundamental photophysical processes in nitrogen containing heterocycles, DNA bases and base pairs.

scientific article

Ab Initio Study of Potential Ultrafast Internal Conversion Routes in Oxybenzone, Caffeic Acid, and Ferulic Acid: Implications for Sunscreens

scientific article published on 25 August 2014

Ab Initio Surface-Hopping Simulation of Femtosecond Transient-Absorption Pump–Probe Signals of Nonadiabatic Excited-State Dynamics Using the Doorway–Window Representation

scientific article published on 23 March 2021

Ab initio characterization of the conical intersections involved in the photochemistry of phenol.

scientific article

Ab initio studies on the photophysics of guanine tautomers: out-of-plane deformation and NH dissociation pathways to conical intersections

scientific article published on 10 July 2008

Ab initio studies on the radiationless decay mechanisms of the lowest excited singlet states of 9H-adenine

scientific article

Ab initio study of dynamical E × e Jahn-Teller and spin-orbit coupling effects in the transition-metal trifluorides TiF3, CrF3, and NiF3

scientific article published on 01 February 2012

Accuracy of trajectory surface-hopping methods: Test for a two-dimensional model of the photodissociation of phenol

scientific article

Alternative view of two-dimensional spectroscopy

scientific article

Analysis of cross peaks in two-dimensional electronic photon-echo spectroscopy for simple models with vibrations and dissipation

scientific article published on 01 February 2007

Analysis of transient-absorption pump-probe signals of nonadiabatic dissipative systems: "Ideal" and "real" spectra

scientific article published on 01 May 2019

Assessing the performance of trajectory surface hopping methods: Ultrafast internal conversion in pyrazine

scientific article published on 01 April 2019

Bath-induced correlations and relaxation of vibronic dimers

scientific article published in January 2012

Calculation of the vibronic structure of the X̃Π2 photoelectron spectra of XCN,X=F, Cl, and Br

scientific article published on 01 January 2006

Calculation of the vibronic structure of the photodetachment spectra of CCCl− and CCBr−

scientific article published on 01 October 2006

Characterization of theS1–S2conical intersection in pyrazine usingabinitiomulticonfiguration self‐consistent‐field and multireference configuration‐interaction methods

Chemical Reactivity in the Ground and the Excited State

Chemistry. Unraveling the molecular mechanisms of photoacidity

scientific article published on 01 December 2003

Combined Surface-Hopping, Dyson Orbital, and B-Spline Approach for the Computation of Time-Resolved Photoelectron Spectroscopy Signals: The Internal Conversion in Pyrazine

scientific article published on 16 July 2021

Comparison of the non-radiative decay mechanisms of 4-pyrimidinone and uracil: an ab initio study

scientific article published in May 2010

Computational investigation of the photoinduced homolytic dissociation of water in the pyridine-water complex.

scientific article

Computational model of photocatalytic water splitting.

scientific article published on 22 July 2008

Computational studies of aqueous-phase photochemistry and the hydrated electron in finite-size clusters

scientific article published on 29 May 2007

Computational studies of the photophysics of hydrogen-bonded molecular systems

scientific article published on 17 October 2007

Computational studies of the photophysics of neutral and zwitterionic amino acids in an aqueous environment: tyrosine-(H(2)O)(2) and tryptophan-(H(2)O)(2) clusters.

scientific article

Conical intersections in thymine

scientific article published on 01 December 2006

Conical intersections involving the dissociative 1pisigma* state in 9H-adenine: a quantum chemical ab initio study

scientific article published on 26 February 2007

Conical-Intersection Topographies Suggest That Ribose Exhibits Enhanced UV Photostability

scientific article published on 07 October 2016

Cover Feature: Solar Energy Harvesting with Carbon Nitrides and N‐Heterocyclic Frameworks: Do We Understand the Mechanism? (ChemPhotoChem 1/2019)

scholarly article

Dissipative dynamics at conical intersections: simulations with the hierarchy equations of motion method

scientific article published on 20 September 2016

Domain of validity of the perturbative approach to femtosecond optical spectroscopy

scientific article

Effects of high pulse intensity and chirp in two-dimensional electronic spectroscopy of an atomic vapor

scientific article published on 01 August 2020

Effects of intense femtosecond pumping on ultrafast electronic-vibrational dynamics in molecular systems with relaxation

scientific article

Efficient and accurate simulations of two-dimensional electronic photon-echo signals: Illustration for a simple model of the Fenna-Matthews-Olson complex

scientific article published in January 2010

Efficient calculation of the polarization induced by N coherent laser pulses

scientific article

Efficient calculation of time- and frequency-resolved four-wave-mixing signals

scientific article published on September 2009

Efficient deactivation of a model base pair via excited-state hydrogen transfer.

scientific article published in December 2004

Efficient excited-state deactivation of the Gly-Phe-Ala tripeptide via an electron-driven proton-transfer process

scientific article published on 01 February 2009

Efficient method for the calculation of time- and frequency-resolved four-wave mixing signals and its application to photon-echo spectroscopy

scientific article published in October 2005

Efficient orientational averaging of nonlinear optical signals in multi-chromophore systems.

scientific article

Electronically excited states and photochemical reaction mechanisms of β-glucose.

scientific article published in January 2014

Excited-State Deactivation of Adenine by Electron-Driven Proton-Transfer Reactions in Adenine-Water Clusters: A Computational Study

scientific article published on 23 February 2016

Excited-state deactivation in 8-oxo-deoxyguanosine: comparison between anionic and neutral forms

scientific article

Femtosecond stimulated Raman spectroscopy as a tool to detect molecular vibrations in ground and excited electronic states

scientific article

Geometric phase effects in the coherent control of the branching ratio of photodissociation products of phenol

scientific article published on 01 June 2006

High-order expansion of T(2)xt(2) Jahn-Teller potential-energy surfaces in tetrahedral molecules

scientific article

Importance of Spin-Orbit Coupling for the Assignment of the Photodetachment Spectra of AuX2− (X=Cl, Br, and I)

scientific article published on 01 March 2006

Infrared Absorption Spectra of Jahn-Teller Systems: Application to the Transition-Metal Trifluorides MnF3 and NiF3

scientific article published on 14 May 2014

Interpolation of multi-sheeted multi-dimensional potential-energy surfaces via a linear optimization procedure ⬇️

scientific article published on June 14, 2013

Jahn-Teller, pseudo-Jahn-Teller, and spin-orbit coupling Hamiltonian of a d electron in an octahedral environment

scientific article published on 01 September 2012

Manipulating electronic couplings and nonadiabatic nuclear dynamics with strong laser pulses

scientific article

Mapping of Wave Packet Dynamics at Conical Intersections by Time- and Frequency-Resolved Fluorescence Spectroscopy: A Computational Study

scientific article published on 19 September 2019

Mechanism of Photocatalytic Water Oxidation by Graphitic Carbon Nitride

scientific article published on 03 August 2018

Mechanism of Photocatalytic Water Splitting with Graphitic Carbon Nitride: Photochemistry of the Heptazine-Water Complex.

scientific article published on 7 June 2017

Mechanism of photocatalytic water splitting with triazine-based carbon nitrides: insights from ab initio calculations for the triazine-water complex

scientific article published on 01 May 2018

Mechanisms of photoreactivity in hydrogen-bonded adenine-H2O complexes

scientific article published on 01 July 2019

Mechanisms of photostability in kynurenines: a joint electronic-structure and dynamics study

scientific article published on 01 August 2014

Mechanisms of ultrafast excited-state deactivation in adenosine.

scientific article published on 18 December 2013

Molecular Design of Heptazine-based Photocatalysts: Effect of Substituents on Photocatalytic Efficiency and Photostability

scientific article published on 21 April 2020

Molecular mechanisms of the photostability of life

scientific article published on 01 May 2010

Molecular mechanisms of the photostability of indigo

scientific article published on 09 December 2010

Monitoring of Nonadiabatic Effects in Individual Chromophores by Femtosecond Double-Pump Single-Molecule Spectroscopy: A Model Study

scientific article published on 09 January 2019

Multi-faceted spectroscopic mapping of ultrafast nonadiabatic dynamics near conical intersections: A computational study

scientific article published on 01 November 2020

Multimode quantum dynamics with multiple Davydov D2 trial states: Application to a 24-dimensional conical intersection model

scientific article published on 01 January 2019

Nonperturbative response functions: A tool for the interpretation of four-wave-mixing signals beyond third order.

scientific article published in December 2017

Nonradiative decay mechanisms of the biologically relevant tautomer of guanine.

scientific article published in November 2008

Onset of the Electronic Absorption Spectra of Isolated and π-Stacked Oligomers of 5,6-Dihydroxyindole: An Ab Initio Study of the Building Blocks of Eumelanin

scientific article published on 22 March 2016

Optical N-wave-mixing spectroscopy with strong and temporally well-separated pulses: the doorway-window representation

scientific article published on 22 March 2011

Orientational relaxation of a quantum linear rotor in a dissipative environment: Simulations with the hierarchical equations-of-motion method

scientific article published on 01 July 2019

Origin of Unexpectedly Simple Oscillatory Responses in the Excited-State Dynamics of Disordered Molecular Aggregates

scientific article published on 15 May 2019

Peptide deactivation: Spectroscopy meets theory

scientific article published on 01 April 2013

Photocatalytic Water Splitting with the Acridine Chromophore: A Computational Study.

scientific article

Photochemical mechanisms of radiationless deactivation processes in urocanic acid

scientific article

Photochemistry of 2-Aminooxazole, a Hypothetical Prebiotic Precursor of RNA Nucleotides

scientific article published on 6 August 2013

Photochemistry of Mcl(H2O)4, M = H, Li, Na clusters: finite-size models of the photodetachment of the chloride anion in salt solutions.

scientific article published in March 2005

Photochemistry of hydrogen-bonded aromatic pairs: Quantum dynamical calculations for the pyrrole-pyridine complex

scholarly article

Photochemistry of pyrrole: time-dependent quantum wave-packet description of the dynamics at the 1pi sigma*-S0 conical intersections

scientific article published in October 2005

Photochemistry of water: the (H2O)5 cluster

scientific article published on 01 May 2005

Photodissociation dynamics of the pyridinyl radical: Time-dependent quantum wave-packet calculations.

scientific article

Photoinduced Electron and Proton Transfer in the Hydrogen-Bonded Pyridine−Pyrrole System

scientific article published on 16 May 2007

Photoinduced Proton Transfer as a Possible Mechanism for Highly Efficient Excited-State Deactivation in Proteins

Photoinduced dynamics of ethene in the N, V, and Z valence states: A six-dimensional nonadiabatic quantum dynamics investigation

scientific article published on 15 June 2004

Photoinduced dynamics of the valence states of ethene: A six-dimensional potential-energy surface of three electronic states with several conical intersections

scientific article published on 15 July 2003

Photoinduced electron-driven proton transfer from water to an N-heterocyclic chromophore: nonadiabatic dynamics studies for pyridine-water clusters

scientific article published on 24 January 2019

Photoinduced multi-mode quantum dynamics of pyrrole at the – conical intersections

Photoinduced oxidation of water in the pyridine-water complex: comparison of the singlet and triplet photochemistries

scientific article published on 28 August 2014

Photoinduced water oxidation in pyrimidine-water clusters: a combined experimental and theoretical study

scientific article published on 26 May 2020

Photoinduced water splitting via benzoquinone and semiquinone sensitisation

scientific article published on 21 October 2015

Photoinduced water splitting with oxotitanium porphyrin: a computational study

scientific article published on 01 October 2012

Photoionization-induced dynamics of ammonia:Ab initiopotential energy surfaces and time-dependent wave packet calculations for the ammonia cation

scientific article published on 7 June 2006

Photooxidation of water with heptazine-based molecular photocatalysts: Insights from spectroscopy and computational chemistry

scientific article published on 01 September 2020

Photophysics of eumelanin: ab initio studies on the electronic spectroscopy and photochemistry of 5,6-dihydroxyindole

scientific article published on 01 April 2007

Photophysics of intramolecularly hydrogen-bonded aromatic systems: ab initio exploration of the excited-state deactivation mechanisms of salicylic acid

scientific article published on 15 June 2006

Photophysics of organic photostabilizers. Ab initio study of the excited-state deactivation mechanisms of 2-(2'-hydroxyphenyl)benzotriazole

scientific article published on 01 May 2006

Photophysics of xanthine: computational study of the radiationless decay mechanisms

scientific article published on 21 September 2009

Proton-Coupled Electron Transfer from Water to a Model Heptazine-Based Molecular Photocatalyst

scientific article published on 18 October 2018

Relativistic E x T Jahn-Teller effect in tetrahedral systems

scientific article

Relativistic Jahn-Teller effects in the photoelectron spectra of tetrahedral P4, As4, Sb4, and Bi4 ⬇️

scientific article published on September 14, 2011

Relativistic theory of the Jahn-Teller effect: p-orbitals in tetrahedral and trigonal systems

scientific article

Relevance of electron-driven proton-transfer processes for the photostability of proteins.

scientific article published in March 2006

Renner-Teller and spin-orbit vibronic coupling effects in linear triatomic molecules with a half-filled pi shell

scientific article published on 01 March 2008

Resonance Raman spectrum of the solvated electron in methanol: simulation within a cluster model

scientific article published on May 2006

Resonant Femtosecond Stimulated Raman Spectra: Theory and Simulations

scientific article

Resonant femtosecond stimulated Raman spectroscopy with an intense actinic pump pulse: Application to conical intersections.

scientific article

Role of Electron-Driven Proton-Transfer Processes in the Ultrafast Deactivation of Photoexcited Anionic 8-oxoGuanine-Adenine and 8-oxoGuanine-Cytosine Base Pairs

scientific article published on 14 January 2017

Role of electron-driven proton-transfer processes in the excited-state deactivation of the adenine-thymine base pair

scientific article published on 01 July 2006

Role of excited-state hydrogen detachment and hydrogen-transfer processes for the excited-state deactivation of an aromatic dipeptide: N-acetyl tryptophan methyl amide.

scientific article published in March 2010

Role of the Pyridinyl Radical in the Light-Driven Reduction of Carbon Dioxide: A First-Principles Study

scientific article published on 18 April 2019

Simulation of Femtosecond Phase-Locked Double-Pump Signals of Individual Light-Harvesting Complexes LH2

scientific article published on 27 July 2018

Simulation of femtosecond two-dimensional electronic spectra of conical intersections

scientific article published in August 2015

Singlet-Triplet Inversion in Heptazine and in Polymeric Carbon Nitrides

scientific article published on 12 September 2019

Solar Energy Harvesting with Carbon Nitrides: Do We Understand the Mechanism?

Spectroscopic effects of first-order relativistic vibronic coupling in linear triatomic molecules

scientific article published on 01 September 2005

Spin-orbit vibronic coupling in 3Pi states of linear triatomic molecules

scientific article published on 01 April 2007

Spin-orbit vibronic coupling in Π4 states of linear triatomic molecules

scientific article published on 01 October 2019

State-specific tunneling lifetimes from classical trajectories: H-atom dissociation in electronically excited pyrrole

scientific article published on 01 March 2016

Strong and Long Makes Short: Strong-Pump Strong-Probe Spectroscopy

scientific article published on 04 January 2011

Strong-pump strong-probe spectroscopy: effects of higher excited electronic states ⬇️

scientific article published on April 16, 2013

Tautomeric selectivity of the excited-state lifetime of guanine/cytosine base pairs: the role of electron-driven proton-transfer processes.

scientific article

The (E + A) × (e + a) Jahn-Teller and pseudo-Jahn-Teller Hamiltonian including spin-orbit coupling for trigonal systems

scientific article published on 07 October 2014

The Sudden-Polarization Effect and its Role in the Ultrafast Photochemistry of Ethene

scientific article published on 28 July 2003

Theoretical aspects of femtosecond double-pump single-molecule spectroscopy. I. Weak-field regime

scientific article published on 27 November 2017

Theoretical aspects of femtosecond double-pump single-molecule spectroscopy. II. Strong-field regime

scientific article published on 4 December 2017

Theory of femtosecond coherent double-pump single-molecule spectroscopy: Application to light harvesting complexes

scientific article published on 01 April 2015

Time- and frequency-resolved fluorescence spectra of nonadiabatic dissipative systems: what photons can tell us

scientific article published on 01 April 2005

Time-dependent quantum wave-packet description of the 1pi sigma* photochemistry of phenol

scientific article published in June 2005

Time-dependent quantum wave-packet description of the 1pi sigma* photochemistry of pyrrole.

scientific article published in January 2004

Tracking both ultrafast electrons and nuclei

scientific article

Transient Phenomena in Time- and Frequency-Gated Spontaneous Emission

scientific article published on 01 April 2005

UV absorption spectra of DNA bases in the 350-190 nm range: assignment and state specific analysis of solvation effects

scientific article published on 01 October 2019

List of works by Wolfgang Domcke

A 'bottom up', ab initio computational approach to understanding fundamental photophysical processes in nitrogen containing heterocycles, DNA bases and base pairs.

Ab Initio Study of Potential Ultrafast Internal Conversion Routes in Oxybenzone, Caffeic Acid, and Ferulic Acid: Implications for Sunscreens

Ab Initio Surface-Hopping Simulation of Femtosecond Transient-Absorption Pump–Probe Signals of Nonadiabatic Excited-State Dynamics Using the Doorway–Window Representation

Ab initio characterization of the conical intersections involved in the photochemistry of phenol.

Ab initio studies on the photophysics of guanine tautomers: out-of-plane deformation and NH dissociation pathways to conical intersections

Ab initio studies on the radiationless decay mechanisms of the lowest excited singlet states of 9H-adenine

Ab initio study of dynamical E × e Jahn-Teller and spin-orbit coupling effects in the transition-metal trifluorides TiF3, CrF3, and NiF3

Accuracy of trajectory surface-hopping methods: Test for a two-dimensional model of the photodissociation of phenol

Alternative view of two-dimensional spectroscopy

Analysis of cross peaks in two-dimensional electronic photon-echo spectroscopy for simple models with vibrations and dissipation

Analysis of transient-absorption pump-probe signals of nonadiabatic dissipative systems: "Ideal" and "real" spectra

Assessing the performance of trajectory surface hopping methods: Ultrafast internal conversion in pyrazine

Bath-induced correlations and relaxation of vibronic dimers

Calculation of the vibronic structure of the X̃Π2 photoelectron spectra of XCN,X=F, Cl, and Br

Calculation of the vibronic structure of the photodetachment spectra of CCCl− and CCBr−

Characterization of theS1–S2conical intersection in pyrazine usingabinitiomulticonfiguration self‐consistent‐field and multireference configuration‐interaction methods

Chemical Reactivity in the Ground and the Excited State

Chemistry. Unraveling the molecular mechanisms of photoacidity

Combined Surface-Hopping, Dyson Orbital, and B-Spline Approach for the Computation of Time-Resolved Photoelectron Spectroscopy Signals: The Internal Conversion in Pyrazine

Comparison of the non-radiative decay mechanisms of 4-pyrimidinone and uracil: an ab initio study

Computational investigation of the photoinduced homolytic dissociation of water in the pyridine-water complex.

Computational model of photocatalytic water splitting.

Computational studies of aqueous-phase photochemistry and the hydrated electron in finite-size clusters

Computational studies of the photophysics of hydrogen-bonded molecular systems

Computational studies of the photophysics of neutral and zwitterionic amino acids in an aqueous environment: tyrosine-(H(2)O)(2) and tryptophan-(H(2)O)(2) clusters.

Conical intersections in thymine

Conical intersections involving the dissociative 1pisigma* state in 9H-adenine: a quantum chemical ab initio study

Conical-Intersection Topographies Suggest That Ribose Exhibits Enhanced UV Photostability

Cover Feature: Solar Energy Harvesting with Carbon Nitrides and N‐Heterocyclic Frameworks: Do We Understand the Mechanism? (ChemPhotoChem 1/2019)

Dissipative dynamics at conical intersections: simulations with the hierarchy equations of motion method

Domain of validity of the perturbative approach to femtosecond optical spectroscopy

Effects of high pulse intensity and chirp in two-dimensional electronic spectroscopy of an atomic vapor

Effects of intense femtosecond pumping on ultrafast electronic-vibrational dynamics in molecular systems with relaxation

Efficient and accurate simulations of two-dimensional electronic photon-echo signals: Illustration for a simple model of the Fenna-Matthews-Olson complex

Efficient calculation of the polarization induced by N coherent laser pulses

Efficient calculation of time- and frequency-resolved four-wave-mixing signals

Efficient deactivation of a model base pair via excited-state hydrogen transfer.

Efficient excited-state deactivation of the Gly-Phe-Ala tripeptide via an electron-driven proton-transfer process

Efficient method for the calculation of time- and frequency-resolved four-wave mixing signals and its application to photon-echo spectroscopy

Efficient orientational averaging of nonlinear optical signals in multi-chromophore systems.

Electronically excited states and photochemical reaction mechanisms of β-glucose.

Excited-State Deactivation of Adenine by Electron-Driven Proton-Transfer Reactions in Adenine-Water Clusters: A Computational Study

Excited-state deactivation in 8-oxo-deoxyguanosine: comparison between anionic and neutral forms

Femtosecond stimulated Raman spectroscopy as a tool to detect molecular vibrations in ground and excited electronic states

Geometric phase effects in the coherent control of the branching ratio of photodissociation products of phenol

High-order expansion of T(2)xt(2) Jahn-Teller potential-energy surfaces in tetrahedral molecules

Importance of Spin-Orbit Coupling for the Assignment of the Photodetachment Spectra of AuX2− (X=Cl, Br, and I)

Infrared Absorption Spectra of Jahn-Teller Systems: Application to the Transition-Metal Trifluorides MnF3 and NiF3

Interpolation of multi-sheeted multi-dimensional potential-energy surfaces via a linear optimization procedure ⬇️

Jahn-Teller, pseudo-Jahn-Teller, and spin-orbit coupling Hamiltonian of a d electron in an octahedral environment

Manipulating electronic couplings and nonadiabatic nuclear dynamics with strong laser pulses

Mapping of Wave Packet Dynamics at Conical Intersections by Time- and Frequency-Resolved Fluorescence Spectroscopy: A Computational Study

Mechanism of Photocatalytic Water Oxidation by Graphitic Carbon Nitride

Mechanism of Photocatalytic Water Splitting with Graphitic Carbon Nitride: Photochemistry of the Heptazine-Water Complex.

Mechanism of photocatalytic water splitting with triazine-based carbon nitrides: insights from ab initio calculations for the triazine-water complex

Mechanisms of photoreactivity in hydrogen-bonded adenine-H2O complexes

Mechanisms of photostability in kynurenines: a joint electronic-structure and dynamics study

Mechanisms of ultrafast excited-state deactivation in adenosine.

Molecular Design of Heptazine-based Photocatalysts: Effect of Substituents on Photocatalytic Efficiency and Photostability

Molecular mechanisms of the photostability of life

Molecular mechanisms of the photostability of indigo

Monitoring of Nonadiabatic Effects in Individual Chromophores by Femtosecond Double-Pump Single-Molecule Spectroscopy: A Model Study

Multi-faceted spectroscopic mapping of ultrafast nonadiabatic dynamics near conical intersections: A computational study

Multimode quantum dynamics with multiple Davydov D2 trial states: Application to a 24-dimensional conical intersection model

Nonperturbative response functions: A tool for the interpretation of four-wave-mixing signals beyond third order.

Nonradiative decay mechanisms of the biologically relevant tautomer of guanine.

Onset of the Electronic Absorption Spectra of Isolated and π-Stacked Oligomers of 5,6-Dihydroxyindole: An Ab Initio Study of the Building Blocks of Eumelanin

Optical N-wave-mixing spectroscopy with strong and temporally well-separated pulses: the doorway-window representation

Orientational relaxation of a quantum linear rotor in a dissipative environment: Simulations with the hierarchical equations-of-motion method

Origin of Unexpectedly Simple Oscillatory Responses in the Excited-State Dynamics of Disordered Molecular Aggregates

Peptide deactivation: Spectroscopy meets theory

Photocatalytic Water Splitting with the Acridine Chromophore: A Computational Study.

Photochemical mechanisms of radiationless deactivation processes in urocanic acid

Photochemistry of 2-Aminooxazole, a Hypothetical Prebiotic Precursor of RNA Nucleotides

Photochemistry of Mcl(H2O)4, M = H, Li, Na clusters: finite-size models of the photodetachment of the chloride anion in salt solutions.

Photochemistry of hydrogen-bonded aromatic pairs: Quantum dynamical calculations for the pyrrole-pyridine complex

Photochemistry of pyrrole: time-dependent quantum wave-packet description of the dynamics at the 1pi sigma*-S0 conical intersections

Photochemistry of water: the (H2O)5 cluster

Photodissociation dynamics of the pyridinyl radical: Time-dependent quantum wave-packet calculations.