62 citations · 289 across the 20 of their papers we have counts for
20 papers
Limitations of MRSF-TDDFT for Applications in Photochemistry
Jiří Janoš, Andrew J. Orr-Ewing, Basile F. E. Curchod +1
Mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT) has recently emerged as an attractive electronic-structure method for studying photochemical process…
Perspective on a challenge: predicting the photochemistry of cyclobutanone
Jiří Janoš, Nanna Holmgaard List, Andrew J. Orr-Ewing +37
This Perspective is part of a Special Topic that explored the maturity of nonadiabatic molecular dynamics for predicting photochemical processes. In 2023, a prediction challenge wa…
On the interpretation of molecular photoexcitation with long and ultrashort laser pulses
Jiří Janoš, Federica Agostini, Petr Slavíček +1
Photoexcitation is an inherent part of any photochemical or spectroscopic experiment, yet its impact on the excited-state dynamics is often overlooked. However, it is the excited m…
Benchmarking electronic-structure methods for the description of dark transitions in carbonyls at and beyond the Franck-Condon point
Jasmine Bone, Javier Carmona-García, Daniel Hollas +1
Herein, we propose a comprehensive benchmark of electronic-structure methods to describe dark transitions, that is, transitions to excited electronic states characterized by a near…
Best practices for nonadiabatic molecular dynamics simulations
Antonio Prlj, Jack T. Taylor, Jiří Janoš +5
Nonadiabatic molecular dynamics simulations aim to describe the coupled electron-nuclear dynamics of molecules in excited electronic states. These simulations have been applied to…
Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics
Léon E. Cigrang, Basile F. E. Curchod, Rebecca A. Ingle +42
Simulating the coupled electronic and nuclear response of a molecule to light excitation requires the application of nonadiabatic molecular dynamics. However, when faced with a spe…
Including photoexcitation explicitly in trajectory-based nonadiabatic dynamics at no cost
Jiří Janoš, Petr Slavíček, Basile F. E. Curchod
Over the last decades, theoretical photochemistry has produced multiple techniques to simulate the nonadiabatic dynamics of molecules. Surprisingly, much less effort has been devot…
AtmoSpec -- A Tool to Calculate Photoabsorption Cross-Sections for Atmospheric Volatile Organic Compounds
Daniel Hollas, Basile F. E. Curchod
Characterizing the photolysis processes undergone by transient volatile organic compounds in the troposphere requires the knowledge of their photoabsorption cross-section - quantit…
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
Jiří Janoš, Joao Pedro Figueira Nunes, Daniel Hollas +2
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…
Monitoring the evolution of relative product populations at early times during a photochemical reaction
Joao Pedro Figueira Nunes, Lea Maria Ibele, Shashank Pathak +31
Identifying multiple rival reaction products and transient species formed during ultrafast photochemical reactions and determining their time-evolving relative populations are key…
A Theoretical Perspective on the Photochemistry of Boron-Nitrogen Lewis Adducts
Emanuele Marsili, Basile F. E. Curchod
Boron-Nitrogen (B-N) Lewis adducts form a versatile family of compounds with numerous applications in functional molecules. Despite the growing interest in this family of compounds…
On the description of conical intersections between excited electronic states with LR-TDDFT and ADC(2)
Jack T. Taylor, David J. Tozer, Basile F. E. Curchod
Conical intersections constitute the conceptual bedrock of our working understanding of ultrafast, nonadiabatic processes within photochemistry (and photophysics). Accurate calcula…
Deciphering the Influence of Ground-State Distributions on the Calculation of Photolysis Observables
Antonio Prlj, Daniel Hollas, Basile F. E. Curchod
Nonadiabatic molecular dynamics offers a powerful tool for studying the photochemistry of molecular systems. Key to any nonadiabatic molecular dynamics simulation is the definition…
A study of the decoherence correction derived from the exact factorization approach for non-adiabatic dynamics
Patricia Vindel-Zandbergen, Lea M. Ibele, Jong-Kwon Ha +3
We present a detailed study of the decoherence correction to surface-hopping that was recently derived from the exact factorization approach. Ab initio multiple spawning calculatio…
Nonadiabatic kinetics in the intermediate coupling regime: comparing molecular dynamics to an energy grained master equation
Darya Shchepanovska, Robin J. Shannon, Basile F. E. Curchod +1
Here we outline and test an extension of the energy grained master equation (EGME) for treating nonadiabatic (NA) hopping between different potential energy surfaces, which enables…
Tracking the Ultraviolet Photochemistry of Thiophenone During and Beyond the Initial Ultrafast Ring Opening
Shashank Pathak, Lea M. Ibele, Rebecca Boll +19
Photoinduced isomerization reactions, including ring-opening reactions, lie at the heart of many processes in nature. The mechanisms of such reactions are determined by a delicate…
A Walk Through the Approximations of Ab Initio Multiple Spawning
Benoit Mignolet, Basile F. E. Curchod
Full Multiple Spawning offers an in principle exact framework for excited-state dynamics, where nuclear wavefunctions in different electronic states are represented by a set of cou…
Ultrafast Isomerization in Acetylene Dication: To Be or Not To Be
Zheng Li, Ludger Inhester, Chelsea Liekhus-Schmaltz +9
Experimental evidence has pointed toward the existence of ultrafast proton migration and isomerization as a key process for acetylene and its ions, however the actual mechanism for…
An Exact Factorization Perspective on Quantum Interferences in Nonadiabatic Dynamics
Basile F. E. Curchod, Federica Agostini, E. K. U. Gross
Nonadiabatic quantum interferences emerge whenever nuclear wavefunctions in different electronic states meet and interact in a nonadiabatic region. In this work, we analyze how non…
Valence and conduction bands engineering in halide perovskites for solar cell applica- tions
Simone Meloni, Giulia Palermo, Negar Ashari Astani +3
We performed ab initio simulations aimed at identifying the atomistic and electronic structure origin of the high valence and conduction band, and band gap tunability of halide per…