Spectral Fingerprint of Excited-State Energy Transfer in Dendrimers through Polarization-Sensitive Transient-Absorption Pump–Probe Signals: On-the-Fly Nonadiabatic Dynamics Simulations

Ab Initio Surface-Hopping Simulation of Femtosecond Transient-Absorption Pump–Probe Signals of Nonadiabatic Excited-State Dynamics Using the Doorway–Window Representation

(2021) Maxim F. Gelin et al.   Journal of Chemical Theory and Computation

Non-adiabatic Excited-State Molecular Dynamics: Theory and Applications for Modeling Photophysics in Extended Molecular Materials

(2020) Tammie R. Nelson et al.   CHEMICAL REVIEWS

Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems

(2020) Nicolas Tancogne-Dejean et al.   JOURNAL OF CHEMICAL PHYSICS

Understanding real-time time-dependent density-functional theory simulations of ultrafast laser-induced dynamics in organic molecules

(2020) Jannis Krumland et al.   JOURNAL OF CHEMICAL PHYSICS

NEXMD Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations

(2020) Walter Malone et al.   Journal of Chemical Theory and Computation

Ultrafast Spectroscopy of Photoactive Molecular Systems from First Principles: Where We Stand Today and Where We Are Going

(2020) Irene Conti et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Photoinduced non-adiabatic energy transfer pathways in dendrimer building blocks

(2019) V. M. Freixas et al.   JOURNAL OF CHEMICAL PHYSICS

Analysis of transient-absorption pump-probe signals of nonadiabatic dissipative systems: “Ideal” and “real” spectra

(2019) Elisa Palacino-González et al.   JOURNAL OF CHEMICAL PHYSICS

Pyrene, a Test Case for DeepUV Molecular Photophysics

(2019) Alessandra Picchiotti et al.   Journal of Physical Chemistry Letters

5-Methoxyquinoline Photobasicity Is Mediated by Water Oxidation

(2019) Saswata Roy et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Multidimensional Potential Energy Surfaces Resolved at the RASPT2 Level for Accurate Photoinduced Isomerization Dynamics of Azobenzene

(2019) Flavia Aleotti et al.   Journal of Chemical Theory and Computation

First-Principles Characterization of the Elusive I Fluorescent State and the Structural Evolution of Retinal Protonated Schiff Base in Bacteriorhodopsin

(2019) Jimmy K. Yu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics

(2018) Rachel Crespo-Otero et al.   CHEMICAL REVIEWS

Ab Initio Nonadiabatic Quantum Molecular Dynamics

(2018) Basile F. E. Curchod et al.   CHEMICAL REVIEWS

UV-Light-Induced Vibrational Coherences: The Key to Understand Kasha Rule Violation in trans-Azobenzene

(2018) Artur Nenov et al.   Journal of Physical Chemistry Letters

Fully Atomistic Real-Time Simulations of Transient Absorption Spectroscopy

(2018) Franco P. Bonafé et al.   Journal of Physical Chemistry Letters

Nonadiabatic dynamics: The SHARC approach

(2018) Sebastian Mai et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

On-the-fly ab initio semiclassical evaluation of time-resolved electronic spectra

(2018) Tomislav Begušić et al.   JOURNAL OF CHEMICAL PHYSICS

Observation of the Sub-100 Femtosecond Population of a Dark State in a Thiobase Mediating Intersystem Crossing

(2018) Rocío Borrego-Varillas et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Nonadiabatic dynamics simulation of keto isocytosine: a comparison of dynamical performance of different electronic-structure methods

(2017) Deping Hu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Interference of Interchromophoric Energy-Transfer Pathways in π-Conjugated Macrocycles

(2016) Laura Alfonso Hernandez et al.   Journal of Physical Chemistry Letters

Recent Progress in Surface Hopping: 2011–2015

(2016) Linjun Wang et al.   Journal of Physical Chemistry Letters

Black-Box, Real-Time Simulations of Transient Absorption Spectroscopy

(2016) Triet S. Nguyen et al.   Journal of Physical Chemistry Letters

Ultrafast electronic energy relaxation in a conjugated dendrimer leading to inter-branch energy redistribution

(2016) D. Ondarse-Alvarez et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Non-adiabatic excited state molecular dynamics of phenylene ethynylene dendrimer using a multiconfigurational Ehrenfest approach

(2016) Sebastian Fernandez-Alberti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Light-Driven and Phonon-Assisted Dynamics in Organic and Semiconductor Nanostructures

(2015) Svetlana Kilina et al.   CHEMICAL REVIEWS

An On-the-Fly Surface-Hopping Program JADE for Nonadiabatic Molecular Dynamics of Polyatomic Systems: Implementation and Applications

(2015) Likai Du et al.   Journal of Chemical Theory and Computation

Dynamics of Energy Transfer in a Conjugated Dendrimer Driven by Ultrafast Localization of Excitations

(2015) Johan F. Galindo et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Nonadiabatic Excited-State Molecular Dynamics: Modeling Photophysics in Organic Conjugated Materials

(2014) Tammie Nelson et al.   ACCOUNTS OF CHEMICAL RESEARCH

Efficient on-the-fly ab initio semiclassical method for computing time-resolved nonadiabatic electronic spectra with surface hopping or Ehrenfest dynamics

(2014) Tomáš Zimmermann et al.   JOURNAL OF CHEMICAL PHYSICS

Derivative couplings between TDDFT excited states obtained by direct differentiation in the Tamm-Dancoff approximation

(2014) Qi Ou et al.   JOURNAL OF CHEMICAL PHYSICS

Analytic derivative couplings for spin-flip configuration interaction singles and spin-flip time-dependent density functional theory

(2014) Xing Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical analysis of excited states and energy transfer mechanism in conjugated dendrimers

(2014) Jing Huang et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

(2014) Yihan Shao et al.   MOLECULAR PHYSICS

An overview of nonadiabatic dynamics simulations methods, with focus on the direct approach versus the fitting of potential energy surfaces

(2014) Maurizio Persico et al.   THEORETICAL CHEMISTRY ACCOUNTS

Simple Recipes for Separating Excited-State Absorption and Cascading Signals by Polarization-Sensitive Measurements

(2013) Maxim F. Gelin et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Shishiodoshi unidirectional energy transfer mechanism in phenylene ethynylene dendrimers

(2012) S. Fernandez-Alberti et al.   JOURNAL OF CHEMICAL PHYSICS

Nonadiabatic Decay Dynamics of a Benzylidene Malononitrile

(2012) Zhenggang Lan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Non-adiabatic excited state dynamics of riboflavin after photoexcitation

(2012) Bastian Klaumünzer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Photodynamics and Time-Resolved Fluorescence of Azobenzene in Solution: A Mixed Quantum-Classical Simulation

(2011) Teresa Cusati et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Conical intersection dynamics of the primary photoisomerization event in vision

(2010) Dario Polli et al.   NATURE

Nonadiabatic Molecular Dynamics Simulations of the Energy Transfer between Building Blocks in a Phenylene Ethynylene Dendrimer†

(2009) Sebastian Fernandez-Alberti et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Excited-State Dynamics of Cytosine Reveal Multiple Intrinsic Subpicosecond Pathways

(2008) Hanneli R. Hudock et al.   CHEMPHYSCHEM

Phenylene−Ethynylene Macrocycles as Model Systems of Interchromophoric Interactions in π-Conjugated Macromolecules

(2008) K. Becker et al.   JOURNAL OF PHYSICAL CHEMISTRY B