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Newton-X

Review

Excited-state dynamics with machine learning

Book chapter discusses practical aspects of how to use ML for exited-state dynamics.

(more…)

By Mario Barbatti, 3 years ago
Methods and Software

Surface hopping with polarizable force fields

Newton-X, G16, and Tinker together for TDDFT/LR-AMOEBA dynamics.

(more…)

By Mario Barbatti, 3 years ago
Photochemistry and photophysics

H-bond’s role in adenosine’s photophysics

H-bond promotes ring-puckering in adenosine.

(more…)

By Mario Barbatti, 3 years ago
Methods and Software

Simulations of molecular photodynamics in long timescales

Step-by-step, everything we need for nanosecond simulations.

(more…)

By Mario Barbatti, 3 years ago
Photochemistry and photophysics

Photodissociation of cyclohexadiene with CASPT2 dynamics

Paper sets a new gold-standard for surface hopping.

(more…)

By Mario Barbatti, 6 years ago
Organic photodevices

Dynamics of Benzene Excimer Formation

Bezene excimers are formed within 1 ps and die after 0.3 ps.

(more…)

By Mario Barbatti, 6 yearsDecember 21, 2018 ago
Review

Advances in Nonadiabatic Mixed Quantum-Classical Dynamics

Paper reviews the last ten years of developments in nonadiabatic dynamics.

(more…)

By Mario Barbatti, 7 yearsMay 17, 2018 ago
Methods and Software

Nuclear Ensemble with Importance Sampling

Mapping between probability distributions can save a lot of time in dynamics and spectrum simulations.

(more…)

By Mario Barbatti, 7 yearsMay 4, 2018 ago
Methods and Software

Surface Hopping with TD-DFTB

Interface between Newton-X, DFTB+, and TheoDORE enables nonadiabatic dynamics at nanoscale.

(more…)

By Mario Barbatti, 7 yearsDecember 2, 2017 ago
Quantum chemistry

What’s the Biggest System We Can Do Dynamics?

Want to do dynamics? This is how much it’ll cost.

By Mario Barbatti, 8 yearsMarch 13, 2017 ago
Methods and Software

Photoelectron Spectrum Simulations

Methods based on nuclear ensembles allow to simulate steady and time-resolved photoelectron spectra with absolute intensities.

By Mario Barbatti, 9 yearsSeptember 15, 2016 ago
Excited state proton transfer

Excited-state proton transfer in solvated 7-azaindole

Excited state proton transfer in 7-azaindole in water takes place through the first solvation shell. (more…)

By Mario Barbatti, 11 yearsApril 4, 2014 ago
Photobiology

Benchmark of Dynamics Simulations: Adenine

Benchmark of excited-state nonadiabatic dynamics simulations for adenine shows the limits of quantum chemical methods.  (more…)

By Mario Barbatti, 11 yearsMarch 14, 2014 ago

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