Photochemistry and photophysics
Classification of Doubly Excited Molecular Electronic States
A physically motivated definition of doubly excited character based on density matrices is proposed.
Photochemistry and photophysics
Ultrafast photoisomerization dynamics in sinapate esters
Unexpected complex isomerization dynamics of ethyl sinapate.
Review
Excited-state dynamics with machine learning
Book chapter discusses practical aspects of how to use ML for exited-state dynamics.
Organic photodevices
Using π electrons to control doubly-excited states
Energetic stability of doubly-excited states depends on the number of π electrons.
Quantum chemistry
Ultrafast internal conversion without energy crossing
Theory shows conditions for having sub-ps lifetime without conical intersections.
Methods and Software
Surface hopping with polarizable force fields
Newton-X, G16, and Tinker together for TDDFT/LR-AMOEBA dynamics.
Photochemistry and photophysics
H-bond’s role in adenosine’s photophysics
H-bond promotes ring-puckering in adenosine.
Quantum chemistry
Is Boltzmann’s S = k log W right?
Boltzmann and Gibbs proposed different formulations for statistical physics. Which one is correct?
Photochemistry and photophysics
Ultrafast internal conversion at large energy gaps
Dynamics simulations show 100-fs internal conversion at 0.5-eV gaps.
Photochemistry and photophysics
Heating and cooling a chromophore after photoexcitation
How long does it take to transfer energy from a hot molecule to a solvent? We have the answer.
Methods and Software
Simulations of molecular photodynamics in long timescales
Step-by-step, everything we need for nanosecond simulations.
Organic photodevices
How Do Excitons’ Size and Density Depend on Heterojunction’s Architecture?
Simulations show how to control charge separation from hot or cold excitons.
Organic photodevices
Excitons and Charge Transfer in Tetracene Dimers
Stacked-excimer double excitation is the door for singlet fission.
Quantum chemistry Review
TDDFT: from the fundamentals to nonadiabatic dynamics
Book chapter delivers a “best-practice” guide on TDDFT.
Organic photodevices
Biazobenzene ring shows strong stereoselectivity upon photoexcitation
Cyclobiazobenzene twists clockwise in three out of four UV excitations.
Organic photodevices
High-Resolution NEXAFS for Condensed Polyacenes
Chemically different carbons cause dichroism in X-ray excitation of polyacenes.
Photochemistry and photophysics
Dynamics of UV-Excited Thymine-Water Cluster
UV radiation triggers water evaporation within 30 fs.
Review
Multireference Approaches for Excited States of Molecules
Paper reviews multireference methods and applications to molecular excited states.
Review
Advances in Nonadiabatic Mixed Quantum-Classical Dynamics
Paper reviews the last ten years of developments in nonadiabatic dynamics.
Methods and Software
Nuclear Ensemble with Importance Sampling
Mapping between probability distributions can save a lot of time in dynamics and spectrum simulations.
Quantum chemistry
How Many Trajectories Should I Run?
Want to do dynamics? This is how many trajectories you will need. (more…)
Methods and Software
Surface Hopping with TD-DFTB
Interface between Newton-X, DFTB+, and TheoDORE enables nonadiabatic dynamics at nanoscale.
Photochemistry and photophysics
Tailoring Schiff Bases Photoswitching
Dynamics reveals how to design chemical substitutions to control proton transfer efficiency.
Photochemistry and photophysics
Revisiting the Excited State Dynamics of Thymine
So far, the long lifetime of UV-excited thymine has been explained in terms of trapping in the second excited state. Simulations with electron correlation shows this hypothesis doesn’t hold.
Organic photodevices
Organic Photovoltaics: Make Light, Not Heat
A new approach based on dynamics simulations is proposed to boost the efficiency of organic photovoltaics.
Atmospheric photochemistry
Nonadiabatic Dynamics of HCFC-132b
HCFC-132b is an important industrial compound with strong environmental impact. Nonadiabatic dynamics explains how UV induces its photo-decomposition in the sub-picosecond scale.
Methods and Software
Sampling Initial Conditions for Dynamics and Spectrum
Wigner distribution or ground-state trajectories, what is the best way to sample initial conditions for excited-state dynamics? (more…)
Atmospheric photochemistry
Photochemistry of Methyl Hypobromite
Excited states of bromites are true challenges for theoretical chemistry. It’s time to face them. (more…)
Photochemistry and photophysics
Why One Water Molecule Makes Aminopurine Fluorescent
Using computational simulations of 2-aminopurine-water clusters, we show why a single water may turn the fluorescence of this molecule on.
Review
Photoinduced Processes in Nucleic Acids – Book Chapter
Work reviews what happens to DNA after UV excitations. (more…)
Organic photodevices
High-electron mobility naphthalene diimide copolymers prepared by direct arylation
Synthesis and characterization of organic materials with high electron mobility. (more…)
Photobiology
Photostablity of Peptide Bonds
Simulations and experiments show that hydrogen bonds play an important role for the stability of peptide bonds against UV radiation. (more…)
Methods and Software
Dynamics with MCSCF
An interface between GAMESS and Newton-X is available for surface hopping simulations. (more…)
