Themed collection Developments in Ultrafast Spectroscopy

34 items
Perspective

Ultrafast processes: coordination chemistry and quantum theory

The correlation between electronic densities and active molecular vibrations drives the spin–vibronic mechanism of ultrafast decays in coordination chemistry.

Graphical abstract: Ultrafast processes: coordination chemistry and quantum theory
From the themed collection: PCCP Perspectives
Paper

Intrachain photophysics of a donor–acceptor copolymer

Ultrafast photophysics in the single chain of a PM6 is studied. The time evolution of locally excited (LE) and charge-transfer (CT)/separated (CS) states depends on the chain length highlighting effects of chain foldings on generating carriers.

Graphical abstract: Intrachain photophysics of a donor–acceptor copolymer
From the themed collection: Developments in Ultrafast Spectroscopy
Open Access Paper

Role of conical intersection seam topography in the chemiexcitation of 1,2-dioxetanes

Chemiexcitation of 1,2-dioxetanes is initiated by the cleavage of the O–O bond, then the molecule enters a region where nonadiabatic transitions to excited states are feasible. Does the surface topography explain chemiexcitation yield differences?

Graphical abstract: Role of conical intersection seam topography in the chemiexcitation of 1,2-dioxetanes
From the themed collection: Developments in Ultrafast Spectroscopy
Paper

Vibrationally resolved absorption spectra and ultrafast exciton dynamics in α-phase and β-phase zinc phthalocyanine aggregates

Vibrationally resolved absorption spectra in α-phase and β-phase zinc phthalocyanine (ZnPc) aggregates.

Graphical abstract: Vibrationally resolved absorption spectra and ultrafast exciton dynamics in α-phase and β-phase zinc phthalocyanine aggregates
From the themed collection: Developments in Ultrafast Spectroscopy
Paper

Circularly polarized light-induced potentials and the demise of excited states

The alignment perpendicular to the field of the molecular axis in dissociative excited states of single electron molecules, prevents quantum control by bond hardening. However, using circularly polarized fields, one can circumvent this problem.

Graphical abstract: Circularly polarized light-induced potentials and the demise of excited states
From the themed collection: Developments in Ultrafast Spectroscopy
Paper

Ultrafast and efficient energy transfer in a one- and two-photon sensitized rhodamine-BODIPY dyad: a perspective for broadly absorbing photocages

A novel tandem design of sensitized BODIPY photolabile protecting groups is presented and characterized by combined spectroscopic and computational studies, paving the way for a new generation of functionalized photoactive compounds.

Graphical abstract: Ultrafast and efficient energy transfer in a one- and two-photon sensitized rhodamine-BODIPY dyad: a perspective for broadly absorbing photocages
From the themed collection: Developments in Ultrafast Spectroscopy
Paper

Electronic relaxation and dissociation dynamics in formaldehyde: pump wavelength dependence

The effect of the incident UV pump wavelength on the subsequent excited state dynamics, electronic relaxation, and ultimate dissociation of formaldehyde is studied using first principles simulation and Coulomb explosion imaging (CEI) experiments.

Graphical abstract: Electronic relaxation and dissociation dynamics in formaldehyde: pump wavelength dependence
From the themed collection: Developments in Ultrafast Spectroscopy
Paper

Modelling quenching mechanisms of disordered molecular systems in the presence of molecular aggregates

A macroscopic model of exciton density decays in disordered molecular systems, including contributions from molecular aggregate quenchers, is proposed. The model can be applied to ultrafast decays of dyes and for global fitting of experimental data.

Graphical abstract: Modelling quenching mechanisms of disordered molecular systems in the presence of molecular aggregates
From the themed collection: Developments in Ultrafast Spectroscopy
Accepted Manuscript - Paper

Effects of Oxygen Vacancy on the Photoexcited Carrier Lifetime in Rutile TiO2

From the themed collection: Developments in Ultrafast Spectroscopy
Paper

Terahertz pump–probe of liquid water at 12.3 THz

The excitation on the librational band of liquid water at 12.3 THz resonates with the rotationally-damped motion of water molecules.

Graphical abstract: Terahertz pump–probe of liquid water at 12.3 THz
From the themed collection: 2021 PCCP HOT Articles
Paper

The states that hide in the shadows: the potential role of conical intersections in the ground state unimolecular decay of a Criegee intermediate

The ground state unimolecular decay of Criegee intermediates may potentially be influenced by conical intersections.

Graphical abstract: The states that hide in the shadows: the potential role of conical intersections in the ground state unimolecular decay of a Criegee intermediate
From the themed collection: Developments in Ultrafast Spectroscopy
Paper

Ultrafast molecular dynamics in ionized 1- and 2-propanol: from simple fragmentation to complex isomerization and roaming mechanisms

Photoexcitation of 1- and 2-propanol initiates a variety of molecular dynamics such as fragmentation, hydrogen migration, and even possible methyl roaming (only in 2-propanol).

Graphical abstract: Ultrafast molecular dynamics in ionized 1- and 2-propanol: from simple fragmentation to complex isomerization and roaming mechanisms
From the themed collection: Developments in Ultrafast Spectroscopy
Paper

Time-resolved relaxation and cage opening in diamondoids following XUV ultrafast ionization

Ultrafast vibrational dynamics induced by XUV excitation was investigated in diamondoids using HHG light source.

Graphical abstract: Time-resolved relaxation and cage opening in diamondoids following XUV ultrafast ionization
From the themed collection: Developments in Ultrafast Spectroscopy
Paper

Ballistic ΔS = 2 intersystem crossing in a cobalt cubane following ligand-field excitation probed by extreme ultraviolet spectroscopy

Time resolved M2,3-edge XANES spectroscopy of the Co4O4 cubane reveals ultrafast intersystem crossing into a quintet state within 38 fs.

Graphical abstract: Ballistic ΔS = 2 intersystem crossing in a cobalt cubane following ligand-field excitation probed by extreme ultraviolet spectroscopy
From the themed collection: Developments in Ultrafast Spectroscopy
Paper

Time- and momentum-resolved image-potential states of 2H-MoS2 surface

Rydberg-like image potential states (IPSs) form special series surface states on metal and semiconducting surfaces.

Graphical abstract: Time- and momentum-resolved image-potential states of 2H-MoS2 surface
From the themed collection: Developments in Ultrafast Spectroscopy
Paper

Femtosecond photodecarbonylation of photo-ODIBO studied by stimulated Raman spectroscopy and density functional theory

Photo-oxa-dibenzocyclooctyne (Photo-ODIBO) undergoes photodecarbonylation under UV excitation to its bright S2 state, forming a highly reactive alkyne, ODIBO.

Graphical abstract: Femtosecond photodecarbonylation of photo-ODIBO studied by stimulated Raman spectroscopy and density functional theory
From the themed collection: Developments in Ultrafast Spectroscopy
Paper

Understanding the mechanism of plasmon-driven water splitting: hot electron injection and a near field enhancement effect

Both hot electron injection and a near field enhancement effects on water splitting reaction at the nanoscale are investigated by the hybird FDTD/TDDFT approach.

Graphical abstract: Understanding the mechanism of plasmon-driven water splitting: hot electron injection and a near field enhancement effect
From the themed collection: Developments in Ultrafast Spectroscopy
Paper

Ultrafast relaxation investigated by photoelectron circular dichroism: an isomeric comparison of camphor and fenchone

We study the isomeric effects using time resolved photoelectron circular dichroism (TR-PECD).

Graphical abstract: Ultrafast relaxation investigated by photoelectron circular dichroism: an isomeric comparison of camphor and fenchone
From the themed collection: 2021 PCCP HOT Articles
Paper

Investigation of nonadiabatic dynamics in the photolysis of methyl nitrate (CH3ONO2) by on-the-fly surface hopping simulation

Photolysis reaction channels of CH3ONO2 are obtained in the nonadiabatic dynamics simulations.

Graphical abstract: Investigation of nonadiabatic dynamics in the photolysis of methyl nitrate (CH3ONO2) by on-the-fly surface hopping simulation
From the themed collection: 2021 PCCP HOT Articles
Paper

Ultrafast photoelectron spectroscopy of photoexcited aqueous ferrioxalate

The photochemistry of metal–organic compounds in solution is determined by both intra- and inter-molecular relaxation processes after photoexcitation.

Graphical abstract: Ultrafast photoelectron spectroscopy of photoexcited aqueous ferrioxalate
From the themed collection: Developments in Ultrafast Spectroscopy
Paper

Coherent internal conversion from high lying electronic states to S1 in boron-dipyrromethene derivatives

Coherent internal conversion between higher electronic excited states is observed directly by excitation of molecules to Sn (n ≥ 2) state and detection of fluorescence from S1 state by wave-packet-resolved time-resolved fluorescence.

Graphical abstract: Coherent internal conversion from high lying electronic states to S1 in boron-dipyrromethene derivatives
From the themed collection: Developments in Ultrafast Spectroscopy
Open Access Paper

Determining the photostability of avobenzone in sunscreen formulation models using ultrafast spectroscopy

We explore how ultrafast spectroscopy can be utilised to predict the longer-term efficacy of avobenzone in sunscreen formulation models.

Graphical abstract: Determining the photostability of avobenzone in sunscreen formulation models using ultrafast spectroscopy
From the themed collection: Developments in Ultrafast Spectroscopy
Paper

Ultrafast photochemistry of a molybdenum carbonyl–nitrosyl complex with a triazacyclononane coligand

The photochemistry of a molybdenum complex bearing both carbonyl and nitrosyl ligands is investigated by ultrafast spectroscopy and quantum-chemical calculations with the goal to elucidate possibilities of photoinduced ligand release.

Graphical abstract: Ultrafast photochemistry of a molybdenum carbonyl–nitrosyl complex with a triazacyclononane coligand
From the themed collection: 2021 PCCP HOT Articles
Paper

Exciton delocalization length in chlorosomes investigated by lineshape dynamics of two-dimensional electronic spectra

The spectral and temporal profiles of exciton delocalization length in chlorosomes are determined with two-dimensional electronic spectroscopy.

Graphical abstract: Exciton delocalization length in chlorosomes investigated by lineshape dynamics of two-dimensional electronic spectra
From the themed collection: 2021 PCCP HOT Articles
Paper

Toward Å–fs–meV resolution in electron microscopy: systematic simulation of the temporal spread of single-electron packets

Effects of experimental parameters – including laser pulse duration, photon energy, aperture diameter, and cathode size – on single-electron temporal resolution are explored via particle-tracer simulations in ultrafast electron microscopy.

Graphical abstract: Toward Å–fs–meV resolution in electron microscopy: systematic simulation of the temporal spread of single-electron packets
From the themed collection: 2021 PCCP HOT Articles
Paper

Ellipticity controlled dissociative double ionization of ethane by strong fields

The ellipticity of a laser can control the dissociation pathways of ethane dications produced by strong fields.

Graphical abstract: Ellipticity controlled dissociative double ionization of ethane by strong fields
From the themed collection: 2021 PCCP HOT Articles
Paper

Trajectory surface hopping molecular dynamics simulations for retinal protonated Schiff-base photoisomerization

A global-switching trajectory surface hopping method on TDDFT potential energy surfaces has been used to simulate complex conical intersection networks and to predict photoproduct quantum yield distributions for a real RPSB system.

Graphical abstract: Trajectory surface hopping molecular dynamics simulations for retinal protonated Schiff-base photoisomerization
From the themed collection: Developments in Ultrafast Spectroscopy
Open Access Paper

Effects of substituent position on aminobenzoate relaxation pathways in solution

Transient absorption spectroscopy reveals the excited state dynamics of meta- and para-methyl anthranilate in solution. Implicit solvent computational methods insufficiently model these systems's behaviour, implying the need for explicit solvent models.

Graphical abstract: Effects of substituent position on aminobenzoate relaxation pathways in solution
From the themed collection: Developments in Ultrafast Spectroscopy
Open Access Paper

Ultrafast evolution of the complex dielectric function of monolayer WS2 after photoexcitation

This study provides the basis for the reliable and quantitative comparison of experimentally determined exciton dynamics in TMDCs from independent femtosecond time-resolved optical spectroscopy experiments on different samples and substrates.

Graphical abstract: Ultrafast evolution of the complex dielectric function of monolayer WS2 after photoexcitation
From the themed collection: Developments in Ultrafast Spectroscopy
Paper

Selecting two-photon sequential ionization pathways in H2 through harmonic filtering

A frequency filter enhances ionization–excitation versus excitation–ionization, suppressing channels that prevent the extraction of the dynamical information in an experiment.

Graphical abstract: Selecting two-photon sequential ionization pathways in H2 through harmonic filtering
From the themed collection: 2021 PCCP HOT Articles
Paper

An efficient implementation of spin–orbit coupling within the framework of semiempirical orthogonalization-corrected methods for ultrafast intersystem crossing dynamics

We implement spin–orbit coupling (SOC) within the framework of the OMx/CIS method and then incorporate it into Tully's fewest switches surface hopping algorithm to enable excited-state nonadiabatic dynamics simulations.

Graphical abstract: An efficient implementation of spin–orbit coupling within the framework of semiempirical orthogonalization-corrected methods for ultrafast intersystem crossing dynamics
From the themed collection: 2021 PCCP HOT Articles
Paper

Ultrafast vibrational wave packet dynamics of the aqueous tyrosyl radical anion induced by photodetachment

Ultrafast vibrational wave packet dynamics of the tyrosyl radical anion provide insight into sub-picosecond structural rearrangements induced by ionizing radiation.

Graphical abstract: Ultrafast vibrational wave packet dynamics of the aqueous tyrosyl radical anion induced by photodetachment
From the themed collection: Developments in Ultrafast Spectroscopy
Paper

Ultrafast “end-on”-to-“side-on” binding-mode isomerization of an iron–carbon dioxide complex

Femtosecond UV/MIR spectroscopy reveals the binding mode isomerization of an iron–carbon dioxide complex following the impulsive photolysis of iron oxalate precursor.

Graphical abstract: Ultrafast “end-on”-to-“side-on” binding-mode isomerization of an iron–carbon dioxide complex
From the themed collection: 2021 PCCP HOT Articles
Paper

Interfacial photoinduced carrier dynamics tuned by polymerization of coronene molecules encapsulated in carbon nanotubes: bridging type-I and type-II heterojunctions

Theoretical studies demonstrate that the polymerization degree of molecules encapsulated in carbon nanotubes can be used to tune their interfacial and optoelectrical properties.

Graphical abstract: Interfacial photoinduced carrier dynamics tuned by polymerization of coronene molecules encapsulated in carbon nanotubes: bridging type-I and type-II heterojunctions
From the themed collection: 2021 PCCP HOT Articles
34 items

About this collection

This collection aims at promoting the ability of attosecond-to-picosecond laser pulses to decipher ultrafast dynamics of charge carriers, atoms and molecules in gas and condensed phases. The scope of this themed collection is designed to disseminate state-of-the-art theoretical and experimental developments, and to demonstrate their potential in the interpretation and prediction of a variety of processes at the physics-chemistry-biology-materials frontiers. By exploring the intimacy of matter, ultrafast spectroscopy not only provides detailed structural understanding but also in-depth knowledge of the processes that control primary functions, either at the atomic and molecular scale or in specific environments. Guest edited by Chantal Daniel (University of Strasbourg, France), Luis Banares (Universidad Complutense de Madrid, Spain), Spiridoula Matsika (Temple University, USA) and Jin Zhao (University of Science and Technology of China, Hefei).

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