Modeling solvation effects in real-space and real-time within density functional approaches

Time-dependent non-equilibrium dielectric response in QM/continuum approaches

(2015) Feizhi Ding et al.   JOURNAL OF CHEMICAL PHYSICS

Equation of Motion for the Solvent Polarization Apparent Charges in the Polarizable Continuum Model: Application to Real-Time TDDFT

(2014) Stefano Corni et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The cavity electromagnetic field within the polarizable continuum model of solvation: An application to the real-time time dependent density functional theory

(2014) Silvio Pipolo et al.   Computational and Theoretical Chemistry

Endohedral Fullerenes

(2013) Alexey A. Popov et al.   CHEMICAL REVIEWS

Modeling opto-electronic properties of a dye molecule in proximity of a semiconductor nanoparticle

(2013) Alain Delgado et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum coherence controls the charge separation in a prototypical artificial light-harvesting system

(2013) Carlo Andrea Rozzi et al.   Nature Communications

Revised self-consistent continuum solvation in electronic-structure calculations

(2012) Oliviero Andreussi et al.   JOURNAL OF CHEMICAL PHYSICS

Modeling Ultrafast Solvated Electronic Dynamics Using Time-Dependent Density Functional Theory and Polarizable Continuum Model

(2012) Wenkel Liang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Solvated First-Principles Excited-State Charge-Transfer Dynamics with Time-Dependent Polarizable Continuum Model and Solvent Dielectric Relaxation

(2012) Phu D. Nguyen et al.   Journal of Physical Chemistry Letters

Time-dependent density-functional theory in massively parallel computer architectures: the octopus project

(2012) Xavier Andrade et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Continuous surface charge polarizable continuum models of solvation. I. General formalism

(2010) Giovanni Scalmani et al.   JOURNAL OF CHEMICAL PHYSICS

Nanodrug applications in photodynamic therapy

(2010) Edyta Paszko et al.   Photodiagnosis and Photodynamic Therapy

Modified Ehrenfest Formalism for Efficient Large-Scale ab initio Molecular Dynamics

(2009) Xavier Andrade et al.   Journal of Chemical Theory and Computation

Wavelet formulation of the polarizable continuum model

(2009) Ville Weijo et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Generating relativistic pseudo-potentials with explicit incorporation of semi-core states using APE, the Atomic Pseudo-potentials Engine

(2007) Micael J.T. Oliveira et al.   COMPUTER PHYSICS COMMUNICATIONS