COSMOS Project

XFEL SASE pulses can enhance time-dependent observables

Abstract: X-ray free electron lasers (XFELs) have emerged as powerful sources of short and intense x-ray pulses.

Rigid and planar π-conjugated molecules leading to long-lived intramolecular charge-transfer states exhibiting thermally activated delayed fluorescence

Abstract: Intramolecular charge transfer (ICT) is a fundamental chemical process whereby excitation moves charge from an electron donor to an electron acceptor within the same molecule.

Integrated computational and experimental design of fluorescent heteroatom-functionalised maleimide derivatives

Abstract: The bottom-up design and synthesis of organic molecular species with tailored photophysical properties stands as an important challenge to both computational and experimental chemical science.

Including Photoexcitation Explicitly in Trajectory-Based Nonadiabatic Dynamics at No Cost

Abstract: Over the last decades, theoretical photochemistry has produced multiple techniques to simulate the nonadiabatic dynamics of molecules.

Conformational Control of Donor–Acceptor Molecules Using Non-covalent Interactions

Abstract: Controlling the architecture of organic molecules is an important aspect in tuning the functional properties of components in organic electronics.

Towards the accurate simulation of multi-resonance emitters using mixed-reference spin-flip time-dependent density functional theory

Abstract: Multi-resonant Thermally Activated Delayed Fluorescent (MR-TADF) materials have received significant research interest owing to their potential use as emitters in high-performance Organic Light Emitting Diodes (OLEDs).

Partial Density of States Representation for Accurate Deep Neural Network Predictions of X-ray Spectra

Abstract: The performance of a Machine Learning (ML) algorithm for chemistry is highly contingent upon the architect’s choice of input representation.

Modeling Photodissociation: Quantum Dynamics Simulations of Methanol

Abstract: A comprehensive computational study of the gas-phase photodissociation dynamics of methanol is presented.

Full wave function cloning for improving convergence of the multiconfigurational Ehrenfest method: Tests in the zero-temperature spin-boson model regime

Abstract: In this paper, we report a new algorithm for creating an adaptive basis set in the Multiconfigurational Ehrenfest (MCE) method, which is termed Full Cloning (FC), and test it together with the existing Multiple Cloning (MC) using the spin-boson model at zero-temperature as a benchmark.

Perspective on Theoretical and Experimental Advances in Atmospheric Photochemistry

Abstract: Research that explores the chemistry of Earth’s atmosphere is central to the current understanding of global challenges such as climate change, stratospheric ozone depletion, and poor air quality in urban areas.

On the Topological Phase around Conical Intersections with Tamm–Dancoff Linear-Response Time-Dependent Density Functional Theory

Abstract: Regions of nuclear-configuration space away from the Franck–Condon geometry can prove problematic for some electronic structure methods, given the propensity of such regions to possess conical intersections, i.

Ultrafast x-ray scattering and electronic coherence at avoided crossings: complete isotropic signals

Abstract: Nonadiabatic transitions at conical intersections and avoided crossings play a pivotal role in shaping the outcomes of photochemical reactions.

Machine-learning strategies for the accurate and efficient analysis of x-ray spectroscopy

Abstract: Computational spectroscopy has emerged as a critical tool for researchers looking to achieve both qualitative and quantitative interpretations of experimental spectra.

Synthesis, Photophysical and Electronic Properties of a D-π-A Julolidine-Like Pyrenyl-o-Carborane

Abstract: We synthesized 2-(1-1,2-dicarbadodecaboranyl(12))-6,6,12,12-tetramethyl-7,8,11,12-tetrahydro-6H,10H-phenaleno[1,9-fg]pyrido[3,2,1-ij]quinoline (4), a julolidine-like pyrenyl-o-carborane, with pyrene substituted at the 2,7-positions on the HOMO/LUMO nodal plane.

Prediction Through Quantum Dynamics Simulations: Photo-excited Cyclobutanone

Abstract: Quantum dynamics simulations are becoming a standard tool for simulating photo- excited molecular systems involving a manifold of coupled states, known as non- adiabatic dynamics.

Ultrafast electron diffraction of photoexcited gas-phase cyclobutanone predicted by ab initio multiple cloning simulations

Abstract: We present the result of our calculations of ultrafast electron diffraction (UED) for cyclobutanone excited into the S2 electronic state, which is based on the non-adiabatic dynamics simulations with the Ab Initio Multiple Cloning (AIMC) method with the electronic structure calculated at the SA(3)-CASSCF(12,12)/aug-cc-pVDZ level of theory.

The Photochemistry of Rydberg-Excited Cyclobutanone: Photoinduced Processes and Ground State Dynamics

Abstract: Owing to ring-strain, cyclic ketones exhibit complex excited-state dynamics with multiple competing photochemical channels active on the ultrafast timescale.

Predicting the photodynamics of cyclobutanone triggered by a laser pulse at 200 nm and its MeV-UED signals—A trajectory surface hopping and XMS-CASPT2 perspective

Abstract: This work is part of a prediction challenge that invited theoretical/computational chemists to predict the photochemistry of cyclobutanone in the gas phase, excited at 200 nm by a laser pulse, and the expected signal that will be recorded during a time-resolved megaelectronvolt ultrafast electron diffraction (MeV-UED).

Extracting the electronic structure signal from X-ray and electron scattering in the gas phase

Abstract: X-ray and electron scattering from free gas-phase molecules is examined using the independent atom model (IAM) and ab initio electronic structure calculations.

Valence shell electronically excited states of norbornadiene and quadricyclane

Abstract: The absolute photoabsorption cross sections of norbornadiene (NBD) and quadricyclane (QC), two isomers with chemical formula C7H8 that are attracting much interest for solar energy storage applications, have been measured from threshold up to 10.

Monitoring the Evolution of Relative Product Populations at Early Times during a Photochemical Reaction

Abstract: Identifying multiple rival reaction products and transient species formed during ultrafast photochemical reactions and determining their time-evolving relative populations are key steps toward understanding and predicting photochemical outcomes.

On the multiphoton ionisation photoelectron spectra of phenol

Abstract: The phenol molecule is a prototype for non-adiabatic dynamics and the excited-state photochemistry of biomolecules.

Publication