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Themed collection Quantum effects in complex systems

19 items
Open Access Paper

Limits of exciton delocalization in molecular aggregates

Limits for exciton delocalization and comparison to the Kuramoto model of coupled phase oscillators.

Graphical abstract: Limits of exciton delocalization in molecular aggregates
From the themed collection: Quantum effects in complex systems
Open Access Paper

An experimental and computational study of the effect of aqueous solution on the multiphoton ionisation photoelectron spectrum of phenol

We revisit the photoelectron spectroscopy of aqueous phenol in an effort to improve our understanding of the impact of inhomogeneous broadening and inelastic scattering on solution-phase photoelectron spectra.

Graphical abstract: An experimental and computational study of the effect of aqueous solution on the multiphoton ionisation photoelectron spectrum of phenol
From the themed collection: Quantum effects in complex systems
Paper

Quantum proton tunneling in multi-electron/-proton transfer electrode processes

Quantum proton tunneling in multi-electron/-proton transfer electrode processes were investigated in order to understand their possible microscopic mechanisms.

Graphical abstract: Quantum proton tunneling in multi-electron/-proton transfer electrode processes
From the themed collection: Quantum effects in complex systems
Paper

Exciton dissociation and charge separation at donor–acceptor interfaces from quantum-classical dynamics simulations

Nonadiabatic dynamics simulations based on the quantum-classical Liouville equation are employed to study the real-time dynamics of exciton dissociation and charge separation at a model donor–acceptor interface.

Graphical abstract: Exciton dissociation and charge separation at donor–acceptor interfaces from quantum-classical dynamics simulations
From the themed collection: Quantum effects in complex systems
Open Access Paper

How quantum is radical pair magnetoreception?

Semiclassical methods cannot accurately simulate magnetic field effects relevant to avian magnetoreception, which may therefore deserve the label “quantum biology”.

Graphical abstract: How quantum is radical pair magnetoreception?
From the themed collection: Quantum effects in complex systems
Paper

Using spectroscopy to probe relaxation, decoherence, and localization of photoexcited states in π-conjugated polymers

We use the coarse-grained Frenkel–Holstein model to simulate the relaxation, decoherence, and localization of photoexcited states in conformationally disordered π-conjugated polymers.

Graphical abstract: Using spectroscopy to probe relaxation, decoherence, and localization of photoexcited states in π-conjugated polymers
From the themed collection: Quantum effects in complex systems
Paper

Nonadiabatic dynamics with quantum nuclei: simulating charge transfer with ring polymer surface hopping

Exploring effects of quantizing nuclei in non-adiabatic dynamics for simulating charge transfer in a dimer of “ethylene-like-molecules” at different temperatures.

Graphical abstract: Nonadiabatic dynamics with quantum nuclei: simulating charge transfer with ring polymer surface hopping
From the themed collection: Quantum effects in complex systems
Paper

Towards a spectroscopic protocol for unambiguous detection of quantum coherence in excitonic energy transport

We propose a witness for quantum coherence in EET that can be extracted directly from two-pulse pump–probe spectroscopy experimental data.

Graphical abstract: Towards a spectroscopic protocol for unambiguous detection of quantum coherence in excitonic energy transport
From the themed collection: Quantum effects in complex systems
Accepted Manuscript - Paper

Variety, the spice of life and essential for robustness in excitation energy transfer in light-harvesting complexes

From the themed collection: Quantum effects in complex systems
Accepted Manuscript - Paper

On the arrangement of chromophores in light harvesting complexes: chance versus design

From the themed collection: Quantum effects in complex systems
Accepted Manuscript - Paper

Challenges in constructing accurate methods for hydrogen transfer reactions in large biological assemblies: rare events sampling for mechanistic discovery and tensor networks for quantum nuclear dynamics

From the themed collection: Quantum effects in complex systems
Accepted Manuscript - Paper

Time-resolved spectra of I2 in a krypton crystal by G-MCTDH simulations: Nonadiabatic dynamics, dissipation and environment driven decoherence

From the themed collection: Quantum effects in complex systems
Open Access Accepted Manuscript - Paper

Temperature Dependence of the Vibrational Spectrum of Porphycene: A Qualitative Failure of Classical-Nuclei Molecular Dynamics

From the themed collection: Quantum effects in complex systems
Accepted Manuscript - Paper

Modeling Multidimensional Spectral Lineshapes from First Principles: Application to Water-Solvated Adenine

From the themed collection: Quantum effects in complex systems
Accepted Manuscript - Paper

First-principles quantum simulations of exciton diffusion on a minimal oligothiophene chain at finite temperature

From the themed collection: Quantum effects in complex systems
Accepted Manuscript - Paper

Which quantum statistics–classical dynamics method is best for water?

From the themed collection: Quantum effects in complex systems
Accepted Manuscript - Paper

Vibrational coherence and quantum yield of retinal-chromophore-inspired molecular switches

From the themed collection: Quantum effects in complex systems
Accepted Manuscript - Paper

Classical and nonclassical effects in surface hopping methodology for simulating coupled electronic-nuclear dynamics

From the themed collection: Quantum effects in complex systems
Accepted Manuscript - Paper

What are the signatures of tunnelling in enzyme-catalysed reactions?

From the themed collection: Quantum effects in complex systems
19 items

About this collection

We are delighted to share with you a selection of the papers which will be presented at our Faraday Discussion on Quantum effects in complex systems taking place in Coventry, UK in September 2019. More information about the event may be found here: http://rsc.li/quantumeffects-fd2019. Additional articles will be added to the collection as they are published. The final versions of all the articles presented and a record of the live discussions will be published after the event.

The challenge of understanding nuclear quantum effects in complex, many-particle systems has led to rapid growth in the development of new theoretical and experimental tools aimed at providing an atomic-level view of quantum effects. New simulation methods, such as centroid molecular dynamics, ring-polymer molecular dynamics and the linearized semi-classical initial value representation provide computationally-efficient routes to calculating quantum-dynamical properties in complex systems. Meanwhile new experimental methods such as time-resolved, 2-dimensional spectroscopy provide increasingly sophisticated insights into the subtle role of quantum coherence in system sizes that reach into the realms of biological complexes and conjugated polymers. These coupled developments in both theory and experiment will undoubtedly lead to new insights into chemical processes in which quantum effects play an important role, including:

  • Biological and artificial photosynthesis
  • Hydrogen storage materials
  • Proton transfer in fuel cell materials
  • Animal magnetoreception
  • Tunnelling in enzyme-catalyzed reactions
  • Chemical reactivity at low temperatures
  • Electron transport in organic polymers

This Faraday Discussion aims to provide a snapshot of the current state-of-the-art, while simultaneously acting as a forum to discuss ideas which span the experimental/theoretical domains.

Bringing together researchers who are interested in developing and applying methods that can be used to understand the role of quantum effects in complex systems, the meeting will appeal to those focussed on “many-particle” systems, including liquids, solids, biological complexes, and nanoparticles.

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