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View article: Tracking photophysical relaxation in spiropyran with simulated time-resolved X-ray absorption spectroscopy
Tracking photophysical relaxation in spiropyran with simulated time-resolved X-ray absorption spectroscopy Open
Spiropyran is a prototype photoswitch that undergoes photoinduced ring-opening via C-O bond fission. The quantum yield for this photochemical reaction is low, with photophysical relaxation being the dominant process. Previous theoretical s…
View article: Attochemical Control of Nuclear Motion despite Fast Electronic Decoherence
Attochemical Control of Nuclear Motion despite Fast Electronic Decoherence Open
Short-in-time, broad-in-energy attosecond or few-femtosecond pulses can excite coherent superpositions of several electronic states in molecules. This results in ultrafast charge oscillations known as charge migration. A key open question …
View article: Ultrafast probing of isotope-induced explicit symmetry breaking in ethylene
Ultrafast probing of isotope-induced explicit symmetry breaking in ethylene Open
Symmetry governs nature's laws, yet many of the natural phenomena occur due to the breakdown of symmetry. Here, we show how isotope-induced inversion symmetry breaking influences ultrafast photoisomerization processes in ethylene. Using ex…
View article: Automated Selection of Nuclear Coordinates for Reduced Dimensionality Nonadiabatic Dynamics
Automated Selection of Nuclear Coordinates for Reduced Dimensionality Nonadiabatic Dynamics Open
Poor scaling of dynamics simulations with number of dimensions is currently a major limiting factor in the simulation of photochemical processes. In this work, we investigate ways to reduce the dimensionality of many-atom systems with a vi…
View article: Tracking photophysical relaxation in spiropyran with simulated time-resolved X-ray absorption spectroscopy
Tracking photophysical relaxation in spiropyran with simulated time-resolved X-ray absorption spectroscopy Open
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View article: Photodissociation of Cr(CO)4bpy$$ \mathrm{Cr}{\left(\mathrm{CO}\right)}_4\mathrm{bpy} $$: A Non‐Adiabatic Dynamics Investigation
Photodissociation of Cr(CO)4bpy$$ \mathrm{Cr}{\left(\mathrm{CO}\right)}_4\mathrm{bpy} $$: A Non‐Adiabatic Dynamics Investigation Open
Carbonyl complexes of metals with an α‐diimine ligand exhibit both emission and ligand‐selective photodissociation from MLCT states. Studying this photodissociative mechanism is challenging for experimental approaches due to an ultrafast f…
View article: Signature of Attochemical Quantum Interference upon Ionization and Excitation of an Electronic Wave Packet in Fluorobenzene
Signature of Attochemical Quantum Interference upon Ionization and Excitation of an Electronic Wave Packet in Fluorobenzene Open
Ultrashort pulses can excite or ionize molecules and populate coherent electronic wave packets, inducing complex dynamics. In this Letter, we simulate the coupled electron-nuclear dynamics upon ionization to different electronic wave packe…
View article: Simulating Attochemistry: Which Dynamics Method to Use?
Simulating Attochemistry: Which Dynamics Method to Use? Open
Attochemistry aims to exploit the properties of coherent electronic wavepackets excited via attosecond pulses to control the formation of photoproducts. Such molecular processes can, in principle, be simulated with various nonadiabatic dyn…
View article: Dissociation and Isomerization Following Ionization of Ethylene: Insights from Nonadiabatic Dynamics Simulations
Dissociation and Isomerization Following Ionization of Ethylene: Insights from Nonadiabatic Dynamics Simulations Open
Photoionized and electronically excited ethylene C2H4+ can undergo H-loss, H2-loss, and ethylene-ethylidene isomerization, where the latter entails a hydrogen migration. Recent pioneering experiments with few-femtosecond extreme ultraviole…
View article: Which Electronic Structure Method to Choose in Trajectory Surface Hopping Dynamics Simulations? Azomethane as a Case Study
Which Electronic Structure Method to Choose in Trajectory Surface Hopping Dynamics Simulations? Azomethane as a Case Study Open
Nonadiabatic dynamics simulations have become a standard approach to explore photochemical reactions. Such simulations require underlying potential energy surfaces and couplings between them, calculated at a chosen level of theory, yet thi…
View article: How to actively learn chemical reaction yields in real-time using stopping criteria
How to actively learn chemical reaction yields in real-time using stopping criteria Open
Chemical reactions are central for the creation of new materials, drug design and many more fields.
View article: Nonadiabatic Coupling in Trajectory Surface Hopping: Accurate Time Derivative Couplings by the Curvature-Driven Approximation
Nonadiabatic Coupling in Trajectory Surface Hopping: Accurate Time Derivative Couplings by the Curvature-Driven Approximation Open
Trajectory surface hopping (TSH) is a widely used mixed quantum-classical dynamics method that is used to simulate molecular dynamics with multiple electronic states. In TSH, time-derivative coupling is employed to propagate the electronic…
View article: Signature of attochemical quantum interference upon ionization and excitation of an electronic wavepacket in fluoro-benzene
Signature of attochemical quantum interference upon ionization and excitation of an electronic wavepacket in fluoro-benzene Open
Ultrashort pulses can excite or ionize molecules and populate coherent electronic wavepackets, inducing complex dynamics. In this work, we simulate the coupled electron-nuclear dynamics upon ionization to different electronic wavepackets o…
View article: The OpenMolcas <i>Web</i> : A Community-Driven Approach to Advancing Computational Chemistry
The OpenMolcas <i>Web</i> : A Community-Driven Approach to Advancing Computational Chemistry Open
The developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages. Thes…
View article: The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry Open
In this article the recent developments of the open-source OpenMolcas chemistry software environment, since spring 2020, are described, with the main focus on novel functionalities that are accessible in the stable branch of the package an…
View article: Nonadiabatic Coupling in Trajectory Surface Hopping: How Approximations Impact Excited-State Reaction Dynamics
Nonadiabatic Coupling in Trajectory Surface Hopping: How Approximations Impact Excited-State Reaction Dynamics Open
Photochemical reactions are widely modeled using the popular trajectory surface hopping (TSH) method, an affordable mixed quantum-classical approximation to the full quantum dynamics of the system. TSH is able to account for nonadiabatic e…
View article: The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry Open
In this article the recent developments of the open-source OpenMolcas chemistry software environment, since spring 2020, are described, with the main focus on novel functionalities that are accessible in the stable branch of the package an…
View article: Sensitivity of Kβ mainline X-ray emission to structural dynamics in iron photosensitizer
Sensitivity of Kβ mainline X-ray emission to structural dynamics in iron photosensitizer Open
The sensitivity of metal K-edge X-ray emission spectroscopy to ultrafast structural dynamics is explained by a multiconfigurational wavefunction model. This provides a new path to interpret spectra of non-equilibrium structures in photoche…
View article: ESIPT in the pyrrol pyridine molecule: mechanism, timescale and yield revealed using dynamics simulations
ESIPT in the pyrrol pyridine molecule: mechanism, timescale and yield revealed using dynamics simulations Open
ESIPT rate, yield and mechanism are revealed in pyrrol pyridine using non-adiabatic dynamics simulations.
View article: Few-Femtosecond Isotope Effect in Polyatomic Molecules Ionized by Extreme Ultraviolet Attosecond Pulse Trains
Few-Femtosecond Isotope Effect in Polyatomic Molecules Ionized by Extreme Ultraviolet Attosecond Pulse Trains Open
Following ionization by an extreme ultraviolet (XUV) attosecond pulse train, a polyatomic molecule can be promoted to more-than-one excited states of the residual ion. The ensuing relaxation dynamics is often facilitated by several reactio…
View article: Role of conical intersection seam topography in the chemiexcitation of 1,2-dioxetanes
Role of conical intersection seam topography in the chemiexcitation of 1,2-dioxetanes Open
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 diff…
View article: Role of conical intersection seam topography in the chemiexcitation of 1,2-dioxetanes
Role of conical intersection seam topography in the chemiexcitation of 1,2-dioxetanes Open
Chemiexcitation, the generation of electronic excited states by a thermal reaction initiated on the ground state, is an essential step in chemiluminescence, and it is mediated by the presence of a conical intersection that allows a nonadia…
View article: Correlation-Driven Transient Hole Dynamics Resolved in Space and Time in the Isopropanol Molecule
Correlation-Driven Transient Hole Dynamics Resolved in Space and Time in the Isopropanol Molecule Open
The possibility of suddenly ionized molecules undergoing extremely fast electron hole dynamics prior to significant structural change was first recognized more than 20 years ago and termed charge migration. The accurate probing of ultrafas…
View article: Attochemistry: Is Controlling Electrons the Future of Photochemistry?
Attochemistry: Is Controlling Electrons the Future of Photochemistry? Open
Controlling matter with light has always been a great challenge, leading to the ever-expanding field of photochemistry. In addition, since the first generation of light pulses of attosecond (1 as = 10-18 s) duration, a great deal of effort…
View article: Correlation-driven transient hole dynamics resolved in space and time in the isopropanol molecule
Correlation-driven transient hole dynamics resolved in space and time in the isopropanol molecule Open
The possibility of suddenly ionized molecules undergoing extremely fast electron hole (or, hole) dynamics prior to significant structural change was first recognized more than 20 years ago and termed charge migration. The accurate probing …
View article: <i>cis</i> → <i>trans</i> photoisomerisation of azobenzene: a fresh theoretical look
<i>cis</i> → <i>trans</i> photoisomerisation of azobenzene: a fresh theoretical look Open
The cis → trans photo-isomerisation of azobenzene, after excitation to the nπ* and ππ* states, is revisited theoretically using non-adiabatic dynamics simulations in order to reproduce and rationalize the experimentally measured quantum yi…