Publications de Ivano Tavernelli

Chattez avec Graph Search

Posez n’importe quelle question sur les cours, conférences, exercices, recherches, actualités, etc. de l’EPFL ou essayez les exemples de questions ci-dessous.

AVERTISSEMENT : Le chatbot Graph n'est pas programmé pour fournir des réponses explicites ou catégoriques à vos questions. Il transforme plutôt vos questions en demandes API qui sont distribuées aux différents services informatiques officiellement administrés par l'EPFL. Son but est uniquement de collecter et de recommander des références pertinentes à des contenus que vous pouvez explorer pour vous aider à répondre à vos questions.

A simple scheme for the evaluation of the core spin-polarization contribution within pseudopotential electronic structure methods is proposed. The method uses a reconstruction of the all-electron wave functions and the frozen valence spin-d. approxn. to so ...

We perform a replica exchange molecular dynamics simulation corresponding to a 2.8 mu s total time for the extensive enhanced sampling of the conformational space of the C-terminal part (residues 124-226) of the mouse prion protein (PrP); 1.3% of the confo ...

The non-relativistic quantum dynamics of nuclei and electrons is solved within the framework of quantum hydrodynamics using the adiabatic representation of the electronic states. An on-the-fly trajectory-based nonadiabatic molecular dynamics algorithm is d ...

A thorough theoretical description of ultrafast phenomena that occur in complex systems constitutes a formidable challenge. It not only necessitates the use of quantum mechanical methods that can describe ground and possibly even electronically excited sta ...

In this paper, we extend the implementation of nonadiabatic molecular dynamics within the framework of time-dependent density-functional theory in an external field described in Tavernelli et al. [Phys. Rev. A 81, 052508 (2010)] by calculating on-the-fly p ...

Light-driven reactions constitute an important class of processes in physics, chemistry, and biology. The development of accurate and efficient computational tools for the study of excited states dynamics has thus become of primary importance. Recently, we ...

Steady-state and picosecond time-resolved X-ray absorption spectroscopy is used to study the ground and lowest triplet states of ReX(CO)(3)(bpy), X = Etpy (n = 1), Cl, or Br (n = 0). We demonstrate that the transient spectra at both the Re L3- and Br ...

We propose to express corrections to the standard approximations of the exchange-correlation functionals in the form of multiatom-centered functionals that can be related to the atoms-in-molecules theory of Bader and a multicenter density expansion. Unlike ...

Performing molecular dynamics in electronically excited states requires the inclusion of nonadiabatic effects to properly describe phenomena beyond the Born-Oppenheimer approximation. This article provides a survey of selected nonadiabatic methods based on ...

The ultrafast nonadiabatic dynamics of a prototypical Cu(I)phenanthroline complex, Cu(dmp)(2) (dmp = 2,9-dimethyl-1,10-phenanthroline), initiated after photoexcitation into the optically bright metal-to-ligand charge-transfer (MLCT) state (S-3) is inv ...

While phosphorescent cyclometalated iridium(III) complexes have been widely studied, only correlations between oxidation potential EOX and Hammett constant sigma, and between the redox gap (Delta E-REDOX = E-OX-E-RED) and emission or absorption wavelength ...

In this note, we show that the development for the calculation of nonadiabatic coupling vectors in the framework of TDDFT introduced by the authors in the series of recent publications [E. Tapavicza , Phys. Rev. Lett.98, 023001 (2007); I. Tavernelli , J. C ...

The previously derived trajectory-based nonadiabatic molecular dynamics scheme [E. Tapavicza, I. Tavernelli, U. Rothlisberger, Phys. Rev. Lett. 98 (2007) 023001] is extended to include the coupling of the quantum system with a classically described environ ...

Ivano Tavernelli

Chattez avec Graph Search

Core spin-polarization correction in pseudopotential-based electronic structure calculations

Enhanced Sampling Molecular Dynamics Identifies PrPSc Structures Harboring a C-Terminal beta-Core

A Simple Approach to Room Temperature Phosphorescent Allenylidene Complexes

Trajectory-based solution of the nonadiabatic quantum dynamics equations: an on-the-fly approach for molecular dynamics simulations

Mixed Quantum Mechanical/Molecular Mechanical (QM/MM) simulations of Adiabatic and Nonadiabatic Ultrafast Phenomena

Predicting noncovalent interactions between aromatic biomolecules with London-dispersion-corrected DFT

Local control theory in trajectory-based nonadiabatic dynamics

Role of protein frame and solvent for the redox properties of azurin from Pseudomonas Aeruginosa

Non-adiabatic Dynamics Using Time-Dependent Density Functional Theory: assessing the Coupling Strengths

Study of weakly bonded carbon compounds using dispersion corrected density functional theory

X-ray Absorption Spectroscopy of Ground and Excited Rhenium–Carbonyl–Diimine Complexes: Evidence for a Two-Center Electron Transfer

Structural and energetic properties of organometallic ruthenium(II) diamine anticancer compounds and their interaction with nucleobases

Multicenter density functionals: revised expression of the standard approximations of exchange-correlation functional

Nonadiabatic Molecular Dynamics Based on Trajectories

A Quantum Dynamics Study of the Ultrafast Relaxation in a Prototypical Cu(I)-Phenanthroline

Structure-property relationships based on Hammett constants in cyclometalated iridium(III) complexes: their application to the design of a fluorine-free FIrPic-like emitter

On nonadiabatic coupling vectors in time-dependent density functional theory

Optical Spectra of Cu(II)-Azurin by Hybrid TDDFT-Molecular Dynamics Simulations

Computational Study of Thymine Dimer Radical Anion Splitting in the Self-Repair Process of Duplex DNA

Nonadiabatic Molecular Dynamics with Solvent Effects: a LR-TDDFT QM/MM Study of Ruthenium (II) Tris(bipyridine) in Water