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Defining the temperature of an isolated molecule

The Journal of chemical physics, 2022-05, Vol.156 (20), p.204304-204304

Barbatti, Mario

2022

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Molecular excited states through a machine learning lens

Nature reviews. Chemistry, 2021-06, Vol.5 (6), p.388-405

2021

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Effects of different initial condition samplings on photodynamics and spectrum of pyrrole

International journal of quantum chemistry, 2016-05, Vol.116 (10), p.762-771

2016

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Nonadiabatic Deactivation of 9H-Adenine: A Comprehensive Picture Based on Mixed Quantum−Classical Dynamics

Journal of the American Chemical Society, 2008-05, Vol.130 (21), p.6831-6839

2008

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Choosing the right molecular machine learning potential

Chemical science (Cambridge), 2021-11, Vol.12 (43), p.14396-14413

2021

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Newton-X: a surface-hopping program for nonadiabatic molecular dynamics

Wiley interdisciplinary reviews. Computational molecular science, 2014-01, Vol.4 (1), p.26-33

2014

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Surface hopping dynamics using a locally diabatic formalism: charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimer

The Journal of chemical physics, 2012-12, Vol.137 (22), p.22A514-22A514

2012

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Unveiling the Role of Hot Charge-Transfer States in Molecular Aggregates via Nonadiabatic Dynamics

Journal of the American Chemical Society, 2016-04, Vol.138 (13), p.4502-4511

2016

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Ultrafast Photoinduced Dynamics of 1,3-Cyclohexadiene Using XMS-CASPT2 Surface Hopping

Journal of chemical theory and computation, 2019-07, Vol.15 (7), p.3929-3940

2019

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Velocity Adjustment in Surface Hopping: Ethylene as a Case Study of the Maximum Error Caused by Direction Choice

Journal of chemical theory and computation, 2021-05, Vol.17 (5), p.3010-3018

Barbatti, Mario

2021

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On the short and long phosphorescence lifetimes of aromatic carbonyls

Theoretical chemistry accounts, 2023-09, Vol.142 (9), Article 85

2023

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Modeling ultrafast exciton deactivation in oligothiophenes via nonadiabatic dynamics

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (12), p.7787-7799

2015

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On the origin of the shift between vertical excitation and band maximum in molecular photoabsorption

Journal of molecular modeling, 2020-05, Vol.26 (5), p.107-107, Article 107

2020

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Nonadiabatic dynamics with trajectory surface hopping method

Wiley interdisciplinary reviews. Computational molecular science, 2011-07, Vol.1 (4), p.620-633

Barbatti, Mario

2011

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Intersystem crossing dynamics in singly substituted thiouracil studied by time-resolved photoelectron spectroscopy: Micro-environmental effects due to sulfur position

Chemical physics, 2018-11, Vol.515, p.572-579

2018

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Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases

Proceedings of the National Academy of Sciences - PNAS, 2010-12, Vol.107 (50), p.21453-21458

2010

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Photorelaxation Induced by Water–Chromophore Electron Transfer

Journal of the American Chemical Society, 2014-07, Vol.136 (29), p.10246-10249

Barbatti, Mario

2014

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Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics

Chemical reviews, 2018-08, Vol.118 (15), p.7026-7068

2018

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Simulation of Excitation by Sunlight in Mixed Quantum-Classical Dynamics

Journal of chemical theory and computation, 2020-08, Vol.16 (8), p.4849-4856

Barbatti, Mario

2020

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Ultrafast internal conversion without energy crossing

Results in Chemistry, 2022-01, Vol.4, p.100521, Article 100521

2022

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Nonadiabatic Photodynamics of a Retinal Model in Polar and Nonpolar Environment

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-04, Vol.117 (13), p.2790-2799

2013

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Structure–Function Relationships of High-Electron Mobility Naphthalene Diimide Copolymers Prepared Via Direct Arylation

Chemistry of materials, 2014-11, Vol.26 (21), p.6233-6240

2014

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Photophysics and Deactivation Pathways of Thymine

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-09, Vol.112 (36), p.8273-8279

2008

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Optimization of mixed quantum-classical dynamics: Time-derivative coupling terms and selected couplings

Chemical physics, 2009-02, Vol.356 (1-3), p.147-152

2009

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Excitonic and charge transfer interactions in tetracene stacked and T-shaped dimers

The Journal of chemical physics, 2021-01, Vol.154 (4), p.044306-044306

2021

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Defining the temperature of an isolated molecule

Molecular excited states through a machine learning lens

Effects of different initial condition samplings on photodynamics and spectrum of pyrrole

Nonadiabatic Deactivation of 9H-Adenine: A Comprehensive Picture Based on Mixed Quantum−Classical Dynamics

Choosing the right molecular machine learning potential

Newton-X: a surface-hopping program for nonadiabatic molecular dynamics

Surface hopping dynamics using a locally diabatic formalism: charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimer

Unveiling the Role of Hot Charge-Transfer States in Molecular Aggregates via Nonadiabatic Dynamics

Ultrafast Photoinduced Dynamics of 1,3-Cyclohexadiene Using XMS-CASPT2 Surface Hopping

Velocity Adjustment in Surface Hopping: Ethylene as a Case Study of the Maximum Error Caused by Direction Choice

On the short and long phosphorescence lifetimes of aromatic carbonyls

Modeling ultrafast exciton deactivation in oligothiophenes via nonadiabatic dynamics

On the origin of the shift between vertical excitation and band maximum in molecular photoabsorption

Nonadiabatic dynamics with trajectory surface hopping method

Intersystem crossing dynamics in singly substituted thiouracil studied by time-resolved photoelectron spectroscopy: Micro-environmental effects due to sulfur position

Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases

Photorelaxation Induced by Water–Chromophore Electron Transfer

Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics

Simulation of Excitation by Sunlight in Mixed Quantum-Classical Dynamics

Ultrafast internal conversion without energy crossing

Nonadiabatic Photodynamics of a Retinal Model in Polar and Nonpolar Environment

Structure–Function Relationships of High-Electron Mobility Naphthalene Diimide Copolymers Prepared Via Direct Arylation

Photophysics and Deactivation Pathways of Thymine

Optimization of mixed quantum-classical dynamics: Time-derivative coupling terms and selected couplings

Excitonic and charge transfer interactions in tetracene stacked and T-shaped dimers

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