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An Ab Initio Description of the Excitonic Properties of LH2 and Their Temperature Dependence.

• Lorenzo Cupellini, Sandro Jurinovich, +6 authors Benedetta Mennucci
• The journal of physical chemistry. B
• 2016

The spectroscopic properties of light-harvesting (LH) antennae in photosyntehtic organisms represent a fingerprint that is unique for each specific pigment-protein complex. Because of that,… (More)

Structures and properties of electronically excited chromophores in solution from the polarizable continuum model coupled to the time-dependent density functional theory.

• Benedetta Mennucci, Chiara Cappelli, Ciro Achille Guido, Roberto Cammi, Jacopo Tomasi
• The journal of physical chemistry. A
• 2009

This paper provides an overview of recent research activities concerning the quantum-mechanical description of structures and properties of electronically excited chromophores in solution. The focus… (More)

On the Metric of Charge Transfer Molecular Excitations: A Simple Chemical Descriptor.

• Ciro Achille Guido, Pietro Cortona, Benedetta Mennucci, Carlo Adamo
• Journal of chemical theory and computation
• 2013

A new index is defined with the aim of further exploring the metric of excited electronic states in the framework of the time-dependent density functional theory. This descriptor, called Δr, is based… (More)

Excited State Dipole Moments in Solution: Comparison between State-Specific and Linear-Response TD-DFT Values.

• Ciro Achille Guido, Benedetta Mennucci, Giovanni Scalmani, Denis Jacquemin
• Journal of chemical theory and computation
• 2018

We compare different response schemes for coupling continuum solvation models to time-dependent density functional theory (TD-DFT) for the determination of solvent effects on the excited state dipole… (More)

On the TD-DFT accuracy in determining single and double bonds in excited-state structures of organic molecules.

• Ciro Achille Guido, Denis Jacquemin, Carlo Adamo, Benedetta Mennucci
• The journal of physical chemistry. A
• 2010

We present an analysis on the behavior of the TD-DFT approach in the determination of excited-state structures with particular attention to single and double bonds. The analysis is based on a direct… (More)

Density-Dependent Formulation of Dispersion-Repulsion Interactions in Hybrid Multiscale Quantum/Molecular Mechanics (QM/MM) Models.

• Carles Curutchet, Lorenzo Cupellini, +6 authors Benedetta Mennucci
• Journal of chemical theory and computation
• 2018

Mixed multiscale quantum/molecular mechanics (QM/MM) models are widely used to explore the structure, reactivity, and electronic properties of complex chemical systems. Whereas such models typically… (More)

Effective electron displacements: a tool for time-dependent density functional theory computational spectroscopy.

• Ciro Achille Guido, Pietro Cortona, Carlo Adamo
• The Journal of chemical physics
• 2014

We extend our previous definition of the metric Δr for electronic excitations in the framework of the time-dependent density functional theory [C. A. Guido, P. Cortona, B. Mennucci, and C. Adamo, J.… (More)

The role of magnetic-electric coupling in exciton-coupled ECD spectra: the case of bis-phenanthrenes.

• Sandro Jurinovich, Ciro Achille Guido, Torsten Bruhn, Gennaro Pescitelli, Benedetta Mennucci
• Chemical communications
• 2015

Apparent exceptions to the exciton chirality method may arise for chromophores undergoing transitions which are both electric- and magnetic-dipole allowed, for example bis-phenanthrenes. We present a… (More)

Circularly Polarized Luminescence from Axially Chiral BODIPY DYEmers: An Experimental and Computational Study.

• Francesco Zinna, Torsten Bruhn, +4 authors Gennaro Pescitelli
• Chemistry
• 2016

With our new home-built circularly polarized luminescence (CPL) instrument, we measured fluorescence and CPL spectra of the enantiomeric pairs of two quasi-isomeric BODIPY DYEmers 1 and 2, endowed… (More)

Communication: one third: a new recipe for the PBE0 paradigm.

• Ciro Achille Guido, Éric Brémond, Carlo Adamo, Pietro Cortona
• The Journal of chemical physics
• 2013

We analyze the performances of the parameter-free hybrid density functional PBE0-1/3 obtained combining the PBE generalized-gradient functional with a predefined amount of exact exchange of 1/3, as… (More)

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