Concept

Vibronic coupling

Related publications (57)

High-order geometric integrators for nonadiabatic molecular quantum dynamics and their applications to explore conical intersections

Accurate simulations of molecular quantum dynamics are crucial for understanding numerous natural processes and experimental results. Yet, such high-accuracy simulations are challenging even for relatively simple systems where the Born-Oppenheimer approxim ...

EPFL2022

Passivating Defects of Perovskite Solar Cells with Functional Donor-Acceptor-Donor Type Hole Transporting Materials

Mohammad Khaja Nazeeruddin, Yi Zhang, Jianxing Xia, Kasparas Rakstys

In this study, a series of donor-acceptor-donor (D-A-D) type small molecules based on the fluorene and diphenylethenyl enamine units, which are distinguished by different acceptors, as holetransporting materials (HTMs) for perovskite solar cells is present ...

WILEY-V C H VERLAG GMBH2022

How important are the residual nonadiabatic couplings for an accurate simulation of nonadiabatic quantum dynamics in a quasidiabatic representation?

Jiri Vanicek, Seonghoon Choi

Diabatization of the molecular Hamiltonian is a standard approach to remove the singularities of nonadiabatic couplings at conical intersections of adiabatic potential energy surfaces. In general, it is impossible to eliminate the nonadiabatic couplings en ...

2021

Quantum vibronic effects on the electronic properties of solid and molecular carbon

Michele Ceriotti, François Gygi, Han Yang

We study the effect of quantum vibronic coupling on the electronic properties of carbon allotropes, including molecules and solids, by combining path integral first principles molecular dynamics (FPMD) with a colored noise thermostat. In addition to avoidi ...

AMER PHYSICAL SOC2021

Which form of the molecular Hamiltonian is the most suitable for simulating the nonadiabatic quantum dynamics at a conical intersection?

Jiri Vanicek, Seonghoon Choi

Choosing an appropriate representation of the molecular Hamiltonian is one of the challenges faced by simulations of the nonadiabatic quantum dynamics around a conical intersection. The adiabatic, exact quasidiabatic, and strictly diabatic representations ...

2020

Direct Observation of Aggregation-Induced Emission Mechanism

Antonio Prlj, Kun-Han Lin, Han Han

The mechanism of aggregation-induced emission, which overcomes the common aggregation-caused quenching problem in organic optoelectronics, is revealed by monitoring the real time structural evolution and dynamics of electronic excited state with frequency ...

WILEY-V C H VERLAG GMBH2020

Vibrationally inelastic scattering of HCl from Ag(111)

Using molecular beam cooled samples and quantum state-selective detection, we observe v = 0 -> 1 vibrational transitions when HCl (v = 0) collides with an Ag(111) surface and derive both the incidence energy and surface temperature dependence of the transi ...

AMER INST PHYSICS2020

Scattering HCl Molecules from Au(111) and Ag(111) Surfaces

Jan Daniel Geweke

In this thesis, I present an experimental molecular beam surface scattering study of dynamical processes involved when HCl molecules are scattered from Au(111) and Ag(111) surfaces. I investigated vibrational excitation, translational inelasticity and diss ...

EPFL2019

Efficient geometric integrators for nonadiabatic quantum dynamics. II. The diabatic representation

Jiri Vanicek, Seonghoon Choi, Julien Roulet

Exact nonadiabatic quantum evolution preserves many geometric properties of the molecular Hilbert space. In the first paper of this series ["Paper I," S. Choi and J. Vaníček, J. Chem. Phys. 150, 204112 (2019)], we presented numerical integrators of arbitra ...

2019

Mechanisms of fluorescence quenching in prototypical aggregation-induced emission systems: excited state dynamics with TD-DFTB

Antonio Prlj, Kun-Han Lin, Daniel Hollas, Thierry Tran

A recent implementation of time-dependent tight-binding density functional theory is employed in excited state molecular dynamics for the investigation of the fluorescence quenching mechanism in 3 prototypical aggregation-induced emission systems. An asses ...

ROYAL SOC CHEMISTRY2019

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