List of works - Stephan Irle

A Study of the Reaction of N+with O2: Experimental Quantification of NO+(a3∑+) Production (298−500 K) and Computational Study of the Overall Reaction Pathways†

scientific article published on 01 March 2006

A femtomolar-range suicide germination stimulant for the parasitic plant Striga hermonthica

scientific article published on 01 December 2018

A strap strategy for construction of an excited-state intramolecular proton transfer (ESIPT) system with dual fluorescence

scientific article published on 16 June 2014

A π-conjugated system with flexibility and rigidity that shows environment-dependent RGB luminescence

scientific article published on 5 June 2013

Accurate Free Energies for Complex Condensed-Phase Reactions Using an Artificial Neural Network Corrected DFTB/MM Methodology

scientific article published on 03 January 2022

An Ambipolar Conducting Covalent Organic Framework with Self-Sorted and Periodic Electron Donor-Acceptor Ordering

article

Analytical second-order geometrical derivatives of energy for the self-consistent-charge density-functional tight-binding method.

scientific article published in September 2004

Ann-Channel Two-Dimensional Covalent Organic Framework

article

Carbon Spiral Helix: A Nanoarchitecture Derived from Monovacancy Defects in Graphene

scientific article published on 01 April 2010

Catalytic covalent organic frameworks via pore surface engineering.

scientific article published in February 2014

Charge Dynamics in A Donor-Acceptor Covalent Organic Framework with Periodically Ordered Bicontinuous Heterojunctions

article

Chiral-selective etching effects on carbon nanotube growth at edge carbon atoms

scientific article published on 01 January 2019

Collision-induced fusion of twoC60fullerenes: Quantum chemical molecular dynamics simulations

article

Combined experimental and theoretical studies on the photophysical properties of cycloparaphenylenes

scientific article published on 23 March 2012

Comparison of Geometric, Electronic, and Vibrational Properties for Isomers of Small Fullerenes C20−C36†

article

Comparison of Interfacial Electron Transfer through Carboxylate and Phosphonate Anchoring Groups†

scientific article published on 23 May 2007

Comparison of geometric, electronic, and vibrational properties for all pentagon/hexagon-bearing isomers of fullerenes C38, C40, and C42

article

Conjugated organic framework with three-dimensionally ordered stable structure and delocalized π clouds

scientific article published on January 2013

Control of crystallinity and porosity of covalent organic frameworks by managing interlayer interactions based on self-complementary π-electronic force

scientific article published on 31 December 2012

Convergence in the evolution of nanodiamond Raman spectra with particle size: a theoretical investigation.

scientific article published on August 2010

Coupled Cluster and Density Functional Theory Calculations of Atomic Hydrogen Chemisorption on Pyrene and Coronene as Model Systems for Graphene Hydrogenation

scientific article published on 21 June 2012

Critical interpretation of CH– and OH– stretching regions for infrared spectra of methanol clusters (CH3OH)n (n = 2–5) using self-consistent-charge density functional tight-binding molecular dynamics simulations

scientific article published on 01 September 2014

Cryptic bioactivity capacitated by synthetic hybrid plant peptides

scientific article published on 6 February 2017

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

scientific article published on 01 March 2020

Decoding Oxyanion Aqueous Solvation Structure: A Potassium Nitrate Example at Saturation

scientific article published on 19 July 2018

Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method

scientific article published on 17 October 2014

Determination of Local Chirality in Irregular Single-Walled Carbon Nanotubes Based on Individual Hexagons

scientific article published on 18 October 2011

Dramatic Reduction of IR Vibrational Cross Sections of Molecules Encapsulated in Carbon Nanotubes

scientific article published on 11 May 2011

Dynamics of Local Chirality during SWCNT Growth: Armchair versus Zigzag Nanotubes

scientific article published on 22 May 2012

Effects of Molecular Dynamics Thermostats on Descriptions of Chemical Nonequilibrium.

scientific article published on 17 October 2012

Electrical switching behavior of a [60]fullerene-based molecular wire encapsulated in a syndiotactic poly(methyl methacrylate) helical cavity.

scientific article published on 13 December 2012

Electronic Structure and Properties of Trihalogen Cations X3+and XY2+(X, Y = F, Cl, Br, I)

scientific article published on 01 January 1996

Electronic properties of hydrogenated quasi-free-standing graphene

scientific article published on 5 October 2011

Elucidating the structural basis of diphenyl ether derivatives as highly potent enoyl-ACP reductase inhibitors through molecular dynamics simulations and 3D-QSAR study

scientific article

Er3+ Photoluminescence in Er2@C82 and Er2C2@C82 Metallofullerenes Elucidated by Density Functional Theory.

scientific article

Erratum: “DFTB+, a software package for efficient approximate density functional theory based atomistic simulations” [J. Chem. Phys. 152, 124101 (2020)]

correction of a scholarly article

Evidence for a New Two-Dimensional C4H-Type Polymer Based on Hydrogenated Graphene

scientific article published on 31 August 2011

Fe/C interactions during SWNT growth with C2 feedstock molecules: A quantum chemical molecular dynamics study.

scientific article published in May 2006

Fullerenes: formation, stability, and reactivity

Gene Expression Programming for Quantum Computing

scientific article published on 28 August 2023

Growth of Linear Carbon Chains inside Thin Double-Wall Carbon Nanotubes

Growth of carbon nanotubes via twisted graphene nanoribbons

scientific article

High-Rate Charge-Carrier Transport in Porphyrin Covalent Organic Frameworks: Switching from Hole to Electron to Ambipolar Conduction

article

High-temperature transformation of Fe-decorated single-wall carbon nanohorns to nanooysters: a combined experimental and theoretical study

scientific article published on 01 March 2013

Hybridization of a flexible cyclooctatetraene core and rigid aceneimide wings for multiluminescent flapping π systems.

scientific article

In Operando X-ray Absorption Fine Structure Studies of Polyoxometalate Molecular Cluster Batteries: Polyoxometalates as Electron Sponges

scientific article published on 05 March 2012

Indirect Intersystem Crossing (S1 → T3/T2 → T1) Promoted by the Jahn-Teller Effect in Cycloparaphenylenes

scientific article published on 11 September 2017

Interaction of acetone with single wall carbon nanotubes at cryogenic temperatures: a combined temperature programmed desorption and theoretical study.

scientific article published on 10 July 2008

Investigating the Accuracy of Water Models through the Van Hove Correlation Function

scientific article published on 13 September 2021

Kinetic Isotope Effect in the Hydrogenation and Deuteration of Graphene

Large pore donor–acceptor covalent organic frameworks

article

Light-Emitting Covalent Organic Frameworks: Fluorescence Improving via Pinpoint Surgery and Selective Switch-On Sensing of Anions

scientific article published on 20 September 2018

Light-melt adhesive based on dynamic carbon frameworks in a columnar liquid-crystal phase

scientific article (publication date: 2016)

Mechanisms of the reactions of W AND W+ with H2O: computational studies.

scientific article published in April 2006

Mechanisms of the reactions of W and W+ with NOx (x=1, 2): a computational study.

scientific article published in February 2007

Modeling Charge Transfer in Fullerene Collisions via Real-Time Electron Dynamics

article

Modeling carbon nanostructures with the self-consistent charge density-functional tight-binding method: Vibrational spectra and electronic structure of C28, C60, and C70

scientific article published on 01 December 2006

Nature of Reactive Hydrogen for Ammonia Synthesis over a Ru/C12A7 Electride Catalyst

scientific article published on 04 April 2020

Near infrared two-photon-excited and -emissive dyes based on a strapped excited-state intramolecular proton-transfer (ESIPT) scaffold.

scientific article

Nearly exclusive growth of small diameter semiconducting single-wall carbon nanotubes from organic chemistry synthetic end-cap molecules

scientific article published on 18 December 2014

Nonadiabatic excited-state intramolecular proton transfer in 3-hydroxyflavone: S2 state involvement via multi-mode effect

scientific article published on 01 December 2019

Optimization of a Genetic Algorithm for the Functionalization of Fullerenes

scientific article published on 24 April 2012

Origin of the linear relationship between CH2/NH/O-SWNT reaction energies and sidewall curvature: armchair nanotubes.

scientific article published in November 2006

Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni.

scientific article published in July 2007

Parametrization and Benchmark of Long-Range Corrected DFTB2 for Organic Molecules

scientific article published on 12 December 2017

Photochemical double 5-exo cyclization of alkenyl-substituted dithienylacetylenes: efficient synthesis of diarylated dithienofulvalenes.

scientific article

QM/MD simulation of SWNT nucleation on transition-metal carbide nanoparticles.

scientific article published in November 2010

Quantum Chemical Molecular Dynamics Simulation of Single-Walled Carbon Nanotube Cap Nucleation on an Iron Particle

scientific article published on 01 November 2009

Quantum chemical investigation of epoxide and ether groups in graphene oxide and their vibrational spectra

scientific article published in March 2013

Quantum chemical molecular dynamics simulations of dynamic fullerene self-assembly in benzene combustion.

scientific article published in August 2009

Quantum chemical molecular dynamics study of "shrinking" of hot giant fullerenes.

scientific article published in April 2007

Quantum chemical prediction of reaction pathways and rate constants for dissociative adsorption of CO(x) and NO(x) on the graphite (0001) surface.

scientific article published in October 2006

Rapid Growth of a Single-Walled Carbon Nanotube on an Iron Cluster: Density-Functional Tight-Binding Molecular Dynamics Simulations

article

Reactive Molecular Dynamics Simulation of Fullerene Combustion Synthesis: ReaxFF vs DFTB Potentials

article

Recent developments in the general atomic and molecular electronic structure system

scientific article published on 01 April 2020

Regioselectivity control of graphene functionalization by ripples

scientific article published on 04 October 2011

Relative Isomer Abundance of Fullerenes and Carbon Nanotubes Correlates with Kinetic Stability

scientific article published on 20 October 2011

RhI-catalyzed aldol-type reaction of organonitriles under mild conditions

scientific article published on 26 March 2008

SWNT Nucleation from Carbon-Coated SiO2Nanoparticles via a Vapor−Solid−Solid Mechanism

scientific article published on 10 December 2010

Sensitivity of Ammonia Interaction with Single-Walled Carbon Nanotube Bundles to the Presence of Defect Sites and Functionalities

scientific article published on 01 August 2005

Simulations of the synthesis of boron-nitride nanostructures in a hot, high pressure gas volume.

scientific article

Single-walled Carbon Nanotube Growth from Chiral Carbon Nanorings: Prediction of Chirality and Diameter Influence on Growth Rates

scientific article published on 14 September 2012

Statistical Mechanics-Based Theoretical Investigation of Solvation Effects on Glucose Anomer Preferences

scientific article published on 22 December 2017

Step-edge self-assembly during graphene nucleation on a nickel surface: QM/MD simulations.

scientific article

Stochastic Search of Molecular Cluster Interaction Energy Surfaces with Coupled Cluster Quality Prediction. The Phenylacetylene Dimer.

scientific article published on 25 July 2013

Stochastic structure determination for conformationally flexible heterogenous molecular clusters: application to ionic liquids

scientific article published on 26 August 2013

Structural transformations of graphene exposed to nitrogen plasma: quantum chemical molecular dynamics simulations

scientific article published on 01 June 2019

Sub-surface nucleation of graphene precursors near a Ni(111) step-edge

scientific article published on 05 July 2012

Substituent effects on twisted internal charge transfer excited states of N-borylated carbazoles and (diphenylamino)boranes

scientific article published on 24 January 2012

Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19

scientific article published on 29 July 2020

Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19

scientific article published on 16 December 2020

Synthesis of 1-Phospha-2-boraacenaphthenes: Reductive 1,2-Aryl Migration of 1-Diarylboryl-8-dichlorophosphinonaphthalenes

scientific article published on 21 September 2011

TICT fluorescence of N-borylated 2,5-diarylpyrroles: a gear like dual motion in the excited state.

scientific article

Template Effect in the Competition between Haeckelite and Graphene Growth on Ni(111): Quantum Chemical Molecular Dynamics Simulations

article

The C60 formation puzzle "solved": QM/MD simulations reveal the shrinking hot giant road of the dynamic fullerene self-assembly mechanism

scientific article

The Fragment Molecular Orbital Method Based on Long-Range Corrected Density-Functional Tight-Binding

scientific article published on 30 April 2019

The helix-inversion mechanism in double-stranded helical oligomers bridged by rotary cyclic boronate esters

scientific article published on 16 May 2019

The mechanisms of the reactions of W and W+ with COx (x=1, 2): a computational study.

scientific article published on 22 March 2007

Theoretical Elucidation of Potential Enantioselectivity in a Pd-Catalyzed Aromatic C-H Coupling Reaction.

scientific article

Theoretical Insights into Chirality-Controlled SWCNT Growth from a Cycloparaphenylene Template

scientific article published on 05 March 2012

Theoretical Investigation of Molecular and Electronic Structures of Buckminsterfullerene-Silicon Quantum Dot Systems.

scientific article published on 6 December 2016

Theoretical Prediction and Analysis of the UV/Visible Absorption and Emission Spectra of Chiral Carbon Nanorings

scientific article published on 10 September 2018

Theory and experiment agree: single-walled carbon nanotube caps grow catalyst-free with chirality preference on a SiC surface.

scientific article published in July 2006

Thermal annealing of SiC nanoparticles induces SWNT nucleation: evidence for a catalyst-independent VSS mechanism

article

Time-dependent quantum dynamical simulations of C2condensation under extreme conditions

article published in 2012

Towards formation of buckminsterfullerene C60 in quantum chemical molecular dynamics

article

Water clusters on graphite: methodology for quantum chemical a priori prediction of reaction rate constants.

scientific article published in October 2005

List of works by Stephan Irle

A Study of the Reaction of N+with O2: Experimental Quantification of NO+(a3∑+) Production (298−500 K) and Computational Study of the Overall Reaction Pathways†

A femtomolar-range suicide germination stimulant for the parasitic plant Striga hermonthica

A strap strategy for construction of an excited-state intramolecular proton transfer (ESIPT) system with dual fluorescence

A π-conjugated system with flexibility and rigidity that shows environment-dependent RGB luminescence

Accurate Free Energies for Complex Condensed-Phase Reactions Using an Artificial Neural Network Corrected DFTB/MM Methodology

An Ambipolar Conducting Covalent Organic Framework with Self-Sorted and Periodic Electron Donor-Acceptor Ordering

Analytical second-order geometrical derivatives of energy for the self-consistent-charge density-functional tight-binding method.

Ann-Channel Two-Dimensional Covalent Organic Framework

Carbon Spiral Helix: A Nanoarchitecture Derived from Monovacancy Defects in Graphene

Catalytic covalent organic frameworks via pore surface engineering.

Charge Dynamics in A Donor-Acceptor Covalent Organic Framework with Periodically Ordered Bicontinuous Heterojunctions

Chiral-selective etching effects on carbon nanotube growth at edge carbon atoms

Collision-induced fusion of twoC60fullerenes: Quantum chemical molecular dynamics simulations

Combined experimental and theoretical studies on the photophysical properties of cycloparaphenylenes

Comparison of Geometric, Electronic, and Vibrational Properties for Isomers of Small Fullerenes C20−C36†

Comparison of Interfacial Electron Transfer through Carboxylate and Phosphonate Anchoring Groups†

Comparison of geometric, electronic, and vibrational properties for all pentagon/hexagon-bearing isomers of fullerenes C38, C40, and C42

Conjugated organic framework with three-dimensionally ordered stable structure and delocalized π clouds

Control of crystallinity and porosity of covalent organic frameworks by managing interlayer interactions based on self-complementary π-electronic force

Convergence in the evolution of nanodiamond Raman spectra with particle size: a theoretical investigation.

Coupled Cluster and Density Functional Theory Calculations of Atomic Hydrogen Chemisorption on Pyrene and Coronene as Model Systems for Graphene Hydrogenation

Critical interpretation of CH– and OH– stretching regions for infrared spectra of methanol clusters (CH3OH)n (n = 2–5) using self-consistent-charge density functional tight-binding molecular dynamics simulations

Cryptic bioactivity capacitated by synthetic hybrid plant peptides

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

Decoding Oxyanion Aqueous Solvation Structure: A Potassium Nitrate Example at Saturation

Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method

Determination of Local Chirality in Irregular Single-Walled Carbon Nanotubes Based on Individual Hexagons

Dramatic Reduction of IR Vibrational Cross Sections of Molecules Encapsulated in Carbon Nanotubes

Dynamics of Local Chirality during SWCNT Growth: Armchair versus Zigzag Nanotubes

Effects of Molecular Dynamics Thermostats on Descriptions of Chemical Nonequilibrium.

Electrical switching behavior of a [60]fullerene-based molecular wire encapsulated in a syndiotactic poly(methyl methacrylate) helical cavity.

Electronic Structure and Properties of Trihalogen Cations X3+and XY2+(X, Y = F, Cl, Br, I)

Electronic properties of hydrogenated quasi-free-standing graphene

Elucidating the structural basis of diphenyl ether derivatives as highly potent enoyl-ACP reductase inhibitors through molecular dynamics simulations and 3D-QSAR study

Er3+ Photoluminescence in Er2@C82 and Er2C2@C82 Metallofullerenes Elucidated by Density Functional Theory.

Erratum: “DFTB+, a software package for efficient approximate density functional theory based atomistic simulations” [J. Chem. Phys. 152, 124101 (2020)]

Evidence for a New Two-Dimensional C4H-Type Polymer Based on Hydrogenated Graphene

Fe/C interactions during SWNT growth with C2 feedstock molecules: A quantum chemical molecular dynamics study.

Fullerenes: formation, stability, and reactivity

Gene Expression Programming for Quantum Computing

Growth of Linear Carbon Chains inside Thin Double-Wall Carbon Nanotubes

Growth of carbon nanotubes via twisted graphene nanoribbons

High-Rate Charge-Carrier Transport in Porphyrin Covalent Organic Frameworks: Switching from Hole to Electron to Ambipolar Conduction

High-temperature transformation of Fe-decorated single-wall carbon nanohorns to nanooysters: a combined experimental and theoretical study

Hybridization of a flexible cyclooctatetraene core and rigid aceneimide wings for multiluminescent flapping π systems.

In Operando X-ray Absorption Fine Structure Studies of Polyoxometalate Molecular Cluster Batteries: Polyoxometalates as Electron Sponges

Indirect Intersystem Crossing (S1 → T3/T2 → T1) Promoted by the Jahn-Teller Effect in Cycloparaphenylenes

Interaction of acetone with single wall carbon nanotubes at cryogenic temperatures: a combined temperature programmed desorption and theoretical study.

Investigating the Accuracy of Water Models through the Van Hove Correlation Function

Kinetic Isotope Effect in the Hydrogenation and Deuteration of Graphene

Large pore donor–acceptor covalent organic frameworks

Light-Emitting Covalent Organic Frameworks: Fluorescence Improving via Pinpoint Surgery and Selective Switch-On Sensing of Anions

Light-melt adhesive based on dynamic carbon frameworks in a columnar liquid-crystal phase

Mechanisms of the reactions of W AND W+ with H2O: computational studies.

Mechanisms of the reactions of W and W+ with NOx (x=1, 2): a computational study.

Modeling Charge Transfer in Fullerene Collisions via Real-Time Electron Dynamics

Modeling carbon nanostructures with the self-consistent charge density-functional tight-binding method: Vibrational spectra and electronic structure of C28, C60, and C70

Nature of Reactive Hydrogen for Ammonia Synthesis over a Ru/C12A7 Electride Catalyst

Near infrared two-photon-excited and -emissive dyes based on a strapped excited-state intramolecular proton-transfer (ESIPT) scaffold.

Nearly exclusive growth of small diameter semiconducting single-wall carbon nanotubes from organic chemistry synthetic end-cap molecules

Nonadiabatic excited-state intramolecular proton transfer in 3-hydroxyflavone: S2 state involvement via multi-mode effect

Optimization of a Genetic Algorithm for the Functionalization of Fullerenes

Origin of the linear relationship between CH2/NH/O-SWNT reaction energies and sidewall curvature: armchair nanotubes.

Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni.

Parametrization and Benchmark of Long-Range Corrected DFTB2 for Organic Molecules

Photochemical double 5-exo cyclization of alkenyl-substituted dithienylacetylenes: efficient synthesis of diarylated dithienofulvalenes.

QM/MD simulation of SWNT nucleation on transition-metal carbide nanoparticles.

Quantum Chemical Molecular Dynamics Simulation of Single-Walled Carbon Nanotube Cap Nucleation on an Iron Particle

Quantum chemical investigation of epoxide and ether groups in graphene oxide and their vibrational spectra

Quantum chemical molecular dynamics simulations of dynamic fullerene self-assembly in benzene combustion.

Quantum chemical molecular dynamics study of "shrinking" of hot giant fullerenes.

Quantum chemical prediction of reaction pathways and rate constants for dissociative adsorption of CO(x) and NO(x) on the graphite (0001) surface.

Rapid Growth of a Single-Walled Carbon Nanotube on an Iron Cluster: Density-Functional Tight-Binding Molecular Dynamics Simulations

Reactive Molecular Dynamics Simulation of Fullerene Combustion Synthesis: ReaxFF vs DFTB Potentials

Recent developments in the general atomic and molecular electronic structure system

Regioselectivity control of graphene functionalization by ripples

Relative Isomer Abundance of Fullerenes and Carbon Nanotubes Correlates with Kinetic Stability

RhI-catalyzed aldol-type reaction of organonitriles under mild conditions

SWNT Nucleation from Carbon-Coated SiO2Nanoparticles via a Vapor−Solid−Solid Mechanism