List of works - Hans Lischka

A Multireference Ab Initio Study of the Diradical Isomers of Pyrazine

scientific article published on 04 March 2019

A multireference configuration interaction investigation of the excited-state energy surfaces of fluoroethylene (C2H3F)

scientific article published on 01 June 2005

Absorption and fluorescence spectra of poly(p-phenylenevinylene) (PPV) oligomers: an ab initio simulation.

scientific article

An Ab Initio Study of the Excited States, Isomerization Energy Profiles and Conical Intersections of a Chiral Cyclohexylidene Derivative

scientific article published on 01 January 2007

Automerization reaction of cyclobutadiene and its barrier height: an ab initio benchmark multireference average-quadratic coupled cluster study

scientific article published in August 2006

Azomethane: nonadiabatic photodynamical simulations in solution

scientific article published on 11 November 2010

Benchmark ab initio calculations on intermolecular structures and the exciton character of poly(p-phenylenevinylene) dimers

scientific article published on 01 January 2020

Can the nonadiabatic photodynamics of aminopyrimidine be a model for the ultrafast deactivation of adenine?

scientific article published on 24 March 2007

Characterization of Charge Transfer in Excited States of Extended Clusters of π-Stacked Donor and Acceptor Complexes in Lock-Arm Supramolecular Ordering

scientific article published on 16 May 2019

Critical appraisal of excited state nonadiabatic dynamics simulations of 9H-adenine.

scientific article published in December 2012

Cycloaddition of Strained Cyclic Alkenes and Ortho-Quinones: A Distortion/Interaction Analysis

scientific article published on 26 October 2020

Does stacking restrain the photodynamics of individual nucleobases?

scientific article published in June 2010

Doping Capabilities of Fluorine on the UV Absorption and Emission Spectra of Pyrene-Based Graphene Quantum Dots

scientific article published on 16 December 2020

Dynamics of Pyrene-Dimer Association and Ensuing Pyrene-Dimer Dissociation

scientific article published on 16 October 2020

Dynamics of benzene excimer formation from the parallel-displaced dimer

scientific article published on 20 December 2018

Dynamics starting at a conical intersection: application to the photochemistry of pyrrole

scientific article published in July 2009

Effect of substituents on the excited-state dynamics of the modified DNA bases 2,4-diaminopyrimidine and 2,6-diaminopurine

scientific article

Electronic structure theory gives insights into the higher efficiency of the PTB electron-donor polymers for organic photovoltaics in comparison with prototypical P3HT

scientific article published on 01 November 2018

Emission Energies and Stokes Shifts for Single Polycyclic Aromatic Hydrocarbon Sheets in Comparison to the Effect of Excimer Formation

scientific article published on 06 September 2019

Evaluation of the quasi correlated tight-binding (QCTB) model for describing polyradical character in polycyclic hydrocarbons.

scientific article published in February 2017

Excited-state diproton transfer in [2,2'-bipyridyl]-3,3'-diol: the mechanism is sequential, not concerted.

scientific article published in July 2009

Excited-state intermolecular proton transfer reactions of 7-azaindole(MeOH)(n) (n = 1-3) clusters in the gas phase: on-the-fly dynamics simulation

scientific article published on 11 November 2011

Excited-state properties and environmental effects for protonated schiff bases: a theoretical study

scientific article published on 01 October 2006

High-level theoretical benchmark investigations of the UV-vis absorption spectra of paradigmatic polycyclic aromatic hydrocarbons as models for graphene quantum dots

scientific article published on 01 March 2019

How to efficiently tune the biradicaloid nature of acenes by chemical doping with boron and nitrogen.

scientific article published on 12 July 2017

Interplay between Aromaticity and Radicaloid Character in Nitrogen-Doped Oligoacenes Revealed by High-Level Multireference Methods

scientific article published on 29 November 2018

Interplay of Biradicaloid Character and Singlet/Triplet Energy Splitting for cis-/trans-Diindenoacenes and Related Benzothiophene-Capped Oligomers as Revealed by Extended Multireference Calculations

scientific article published on 28 January 2020

Investigation of the ozone formation reaction pathway: Comparisons of full configuration interaction quantum Monte Carlo and fixed-node diffusion Monte Carlo with contracted and uncontracted MRCI.

scientific article published in September 2017

Is the photoinduced isomerization in retinal protonated Schiff bases a single- or double-torsional process?

scientific article published in October 2009

Kinetics of the Strain-Promoted Oxidation-Controlled Cycloalkyne-1,2-quinone Cycloaddition: Experimental and Theoretical Studies.

scientific article published on 20 December 2017

Local Electron Correlation Treatment in Extended Multireference Calculations: Effect of Acceptor-Donor Substituents on the Biradical Character of the Polycyclic Aromatic Hydrocarbon Heptazethrene.

scientific article published on 25 April 2017

Matrix-controlled photofragmentation of formamide: dynamics simulation in argon by nonadiabatic QM/MM method

scientific article published on 25 August 2010

Mechanism of Ultrafast Photodecay in Restricted Motions in Protonated Schiff Bases: The Pentadieniminium Cation

scientific article published on 01 August 2008

Memorial Viewpoint for William L. Hase

scientific article published on 01 May 2020

Microhydration of Polymer Electrolyte Membranes: A Comparison of Hydrogen-Bonding Networks and Spectral Properties of Nafion and Bis[(perfluoroalkyl)sulfonyl] Imide

scientific article published on 07 November 2019

Multireference Approaches for Excited States of Molecules

scientific article published on 24 July 2018

New Insights into the State Trapping of UV-Excited Thymine.

scientific article published on 23 November 2016

Nonadiabatic Dynamics of Charge-Transfer States Using the Anthracene-Tetracyanoethylene Complex as a Prototype

scientific article published on 03 April 2020

Nonadiabatic Dynamics of Uracil: Population Split among Different Decay Mechanisms

article

Nonadiabatic deactivation of 9H-adenine: a comprehensive picture based on mixed quantum-classical dynamics

scientific article published on 30 April 2008

Nonadiabatic excited-state dynamics of polar pi-systems and related model compounds of biological relevance.

scientific article published on 12 September 2007

Nonadiabatic excited-state dynamics with hybrid ab initio quantum-mechanical/molecular-mechanical methods: solvation of the pentadieniminium cation in apolar media

scientific article published in July 2010

Nonadiabatic molecular dynamics study of the cis-trans photoisomerization of azobenzene excited to the S1 state

scientific article published on 20 June 2011

Nonadiabatic photodynamics of a retinal model in polar and nonpolar environment

scientific article published on 21 March 2013

Photodynamical simulations of cytosine: characterization of the ultrafast bi-exponential UV deactivation

scientific article published on 24 February 2011

Photodynamics of azomethane: a nonadiabatic surface-hopping study

scientific article published in August 2010

Photodynamics simulations of thymine: relaxation into the first excited singlet state

scientific article published in November 2009

Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases

scientific article

Simulation of the photodeactivation of formamide in the nO-pi* and pi-pi* states: an ab initio on-the-fly surface-hopping dynamics study

scientific article published in December 2007

Singlet La and Lb Bands for N-Acenes (N = 2-7): A CASSCF/CASPT2 Study

scientific article published on 18 July 2017

Structure and electronic states of a graphene double vacancy with an embedded Si dopant

scientific article published in November 2017

Surface Hopping Dynamics with Correlated Single-Reference Methods: 9H-Adenine as a Case Study

article

Surface hopping dynamics using a locally diabatic formalism: charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimer

scientific article published on 01 December 2012

The OpenMolcas <i>Web</i>: A Community-Driven Approach to Advancing Computational Chemistry

scientific article published in 2023

The UV absorption of nucleobases: semi-classical ab initio spectra simulations

scientific article published on 29 March 2010

The decay mechanism of photoexcited guanine - a nonadiabatic dynamics study

scientific article published on 01 January 2011

The effect of C5 substitution on the photochemistry of uracil

scientific article published on 27 March 2010

The effect of hydrogen bonding on the excited-state proton transfer in 2-(2'-hydroxyphenyl)benzothiazole: a TDDFT molecular dynamics study

scientific article published on 12 April 2012

The electronic transitions of analogs of red wine pyranoanthocyanin pigments

scientific article published on 21 November 2018

The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry

scientific article published on 01 April 2020

The nonadiabatic deactivation paths of pyrrole

scientific article published on 01 October 2006

The photodynamics of 2,4-diaminopyrimidine in comparison with 4-aminopyrimidine: The effect of amino-substitution

Theoretical study of the excitation spectrum of azomethane

Torsional potentials and full-dimensional simulation of electronic absorption and fluorescence spectra of para-phenylene oligomers using the semiempirical self-consistent charge density-functional tight binding approach.

scientific article

Tuning the Biradicaloid Nature of Polycyclic Aromatic Hydrocarbons: The Effect of Graphitic Nitrogen Doping in Zethrenes

scientific article published on 21 August 2018

Tuning the UV spectrum of PAHs by means of different N-doping types taking pyrene as paradigmatic example: categorization via valence bond theory and high-level computational approaches

scientific article published on 25 September 2020

UV excitation and radiationless deactivation of imidazole

scientific article published in January 2009

Ultrafast internal conversion pathway and mechanism in 2-(2'-hydroxyphenyl)benzothiazole: a case study for excited-state intramolecular proton transfer systems.

scientific article published on 13 January 2009

Why water makes 2-aminopurine fluorescent?

scientific article published on 01 June 2015

List of works by Hans Lischka

A Multireference Ab Initio Study of the Diradical Isomers of Pyrazine

A multireference configuration interaction investigation of the excited-state energy surfaces of fluoroethylene (C2H3F)

Absorption and fluorescence spectra of poly(p-phenylenevinylene) (PPV) oligomers: an ab initio simulation.

An Ab Initio Study of the Excited States, Isomerization Energy Profiles and Conical Intersections of a Chiral Cyclohexylidene Derivative

Automerization reaction of cyclobutadiene and its barrier height: an ab initio benchmark multireference average-quadratic coupled cluster study

Azomethane: nonadiabatic photodynamical simulations in solution

Benchmark ab initio calculations on intermolecular structures and the exciton character of poly(p-phenylenevinylene) dimers

Can the nonadiabatic photodynamics of aminopyrimidine be a model for the ultrafast deactivation of adenine?

Characterization of Charge Transfer in Excited States of Extended Clusters of π-Stacked Donor and Acceptor Complexes in Lock-Arm Supramolecular Ordering

Critical appraisal of excited state nonadiabatic dynamics simulations of 9H-adenine.

Cycloaddition of Strained Cyclic Alkenes and Ortho-Quinones: A Distortion/Interaction Analysis

Does stacking restrain the photodynamics of individual nucleobases?

Doping Capabilities of Fluorine on the UV Absorption and Emission Spectra of Pyrene-Based Graphene Quantum Dots

Dynamics of Pyrene-Dimer Association and Ensuing Pyrene-Dimer Dissociation

Dynamics of benzene excimer formation from the parallel-displaced dimer

Dynamics starting at a conical intersection: application to the photochemistry of pyrrole

Effect of substituents on the excited-state dynamics of the modified DNA bases 2,4-diaminopyrimidine and 2,6-diaminopurine

Electronic structure theory gives insights into the higher efficiency of the PTB electron-donor polymers for organic photovoltaics in comparison with prototypical P3HT

Emission Energies and Stokes Shifts for Single Polycyclic Aromatic Hydrocarbon Sheets in Comparison to the Effect of Excimer Formation

Evaluation of the quasi correlated tight-binding (QCTB) model for describing polyradical character in polycyclic hydrocarbons.

Excited-state diproton transfer in [2,2'-bipyridyl]-3,3'-diol: the mechanism is sequential, not concerted.

Excited-state intermolecular proton transfer reactions of 7-azaindole(MeOH)(n) (n = 1-3) clusters in the gas phase: on-the-fly dynamics simulation

Excited-state properties and environmental effects for protonated schiff bases: a theoretical study

High-level theoretical benchmark investigations of the UV-vis absorption spectra of paradigmatic polycyclic aromatic hydrocarbons as models for graphene quantum dots

How to efficiently tune the biradicaloid nature of acenes by chemical doping with boron and nitrogen.

Interplay between Aromaticity and Radicaloid Character in Nitrogen-Doped Oligoacenes Revealed by High-Level Multireference Methods

Interplay of Biradicaloid Character and Singlet/Triplet Energy Splitting for cis-/trans-Diindenoacenes and Related Benzothiophene-Capped Oligomers as Revealed by Extended Multireference Calculations

Investigation of the ozone formation reaction pathway: Comparisons of full configuration interaction quantum Monte Carlo and fixed-node diffusion Monte Carlo with contracted and uncontracted MRCI.

Is the photoinduced isomerization in retinal protonated Schiff bases a single- or double-torsional process?

Kinetics of the Strain-Promoted Oxidation-Controlled Cycloalkyne-1,2-quinone Cycloaddition: Experimental and Theoretical Studies.

Local Electron Correlation Treatment in Extended Multireference Calculations: Effect of Acceptor-Donor Substituents on the Biradical Character of the Polycyclic Aromatic Hydrocarbon Heptazethrene.

Matrix-controlled photofragmentation of formamide: dynamics simulation in argon by nonadiabatic QM/MM method

Mechanism of Ultrafast Photodecay in Restricted Motions in Protonated Schiff Bases: The Pentadieniminium Cation

Memorial Viewpoint for William L. Hase

Microhydration of Polymer Electrolyte Membranes: A Comparison of Hydrogen-Bonding Networks and Spectral Properties of Nafion and Bis[(perfluoroalkyl)sulfonyl] Imide

Multireference Approaches for Excited States of Molecules

New Insights into the State Trapping of UV-Excited Thymine.

Nonadiabatic Dynamics of Charge-Transfer States Using the Anthracene-Tetracyanoethylene Complex as a Prototype

Nonadiabatic Dynamics of Uracil: Population Split among Different Decay Mechanisms

Nonadiabatic deactivation of 9H-adenine: a comprehensive picture based on mixed quantum-classical dynamics

Nonadiabatic excited-state dynamics of polar pi-systems and related model compounds of biological relevance.

Nonadiabatic excited-state dynamics with hybrid ab initio quantum-mechanical/molecular-mechanical methods: solvation of the pentadieniminium cation in apolar media

Nonadiabatic molecular dynamics study of the cis-trans photoisomerization of azobenzene excited to the S1 state

Nonadiabatic photodynamics of a retinal model in polar and nonpolar environment

Photodynamical simulations of cytosine: characterization of the ultrafast bi-exponential UV deactivation

Photodynamics of azomethane: a nonadiabatic surface-hopping study

Photodynamics simulations of thymine: relaxation into the first excited singlet state

Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases

Simulation of the photodeactivation of formamide in the nO-pi* and pi-pi* states: an ab initio on-the-fly surface-hopping dynamics study

Singlet La and Lb Bands for N-Acenes (N = 2-7): A CASSCF/CASPT2 Study

Structure and electronic states of a graphene double vacancy with an embedded Si dopant

Surface Hopping Dynamics with Correlated Single-Reference Methods: 9H-Adenine as a Case Study

Surface hopping dynamics using a locally diabatic formalism: charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimer

The OpenMolcas <i>Web</i>: A Community-Driven Approach to Advancing Computational Chemistry

The UV absorption of nucleobases: semi-classical ab initio spectra simulations

The decay mechanism of photoexcited guanine - a nonadiabatic dynamics study

The effect of C5 substitution on the photochemistry of uracil

The effect of hydrogen bonding on the excited-state proton transfer in 2-(2'-hydroxyphenyl)benzothiazole: a TDDFT molecular dynamics study

The electronic transitions of analogs of red wine pyranoanthocyanin pigments

The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry

The nonadiabatic deactivation paths of pyrrole

The photodynamics of 2,4-diaminopyrimidine in comparison with 4-aminopyrimidine: The effect of amino-substitution

Theoretical study of the excitation spectrum of azomethane

Torsional potentials and full-dimensional simulation of electronic absorption and fluorescence spectra of para-phenylene oligomers using the semiempirical self-consistent charge density-functional tight binding approach.

Tuning the Biradicaloid Nature of Polycyclic Aromatic Hydrocarbons: The Effect of Graphitic Nitrogen Doping in Zethrenes

Tuning the UV spectrum of PAHs by means of different N-doping types taking pyrene as paradigmatic example: categorization via valence bond theory and high-level computational approaches

UV excitation and radiationless deactivation of imidazole

Ultrafast internal conversion pathway and mechanism in 2-(2'-hydroxyphenyl)benzothiazole: a case study for excited-state intramolecular proton transfer systems.

Why water makes 2-aminopurine fluorescent?