How Electronic Excitation Can be Used to Inhibit Some Mechanisms Associated to Substituent Effects

Difluorodiazirine (CF2N2): a quantum mechanical study of the electron density and of the electrostatic potential in the ground and excited electronic states

(2016) Luiz Alberto Terrabuio et al.   THEORETICAL CHEMISTRY ACCOUNTS

Nanoparticles in Photodynamic Therapy

(2015) Sasidharan Swarnalatha Lucky et al.   CHEMICAL REVIEWS

Revisiting the carbonyl n → π* electronic excitation through topological eyes: expanding, enriching and enhancing the chemical language using electron number distribution functions and domain averaged Fermi holes

(2015) David Ferro-Costas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ultrafast excited state hydrogen atom transfer in salicylideneaniline driven by changes in aromaticity

(2015) Luis Gutiérrez-Arzaluz et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electron density analysis of aromatic complexes in excited electronic states: The benzene and naphthalene excimers

(2015) Jesús Jara-Cortés et al.   Computational and Theoretical Chemistry

Stilbene photoisomerization driving force as revealed by the topology of the electron density and QTAIM properties

(2015) Luis Gutiérrez-Arzaluz et al.   Computational and Theoretical Chemistry

Six questions on topology in theoretical chemistry

(2015) Paul L. Ayers et al.   Computational and Theoretical Chemistry

Electron number distribution functions from molecular wavefunctions. Version 2

(2014) E. Francisco et al.   COMPUTER PHYSICS COMMUNICATIONS

Properties of atoms in electronically excited molecules within the formalism of TDDFT

(2014) Eric Iván Sánchez-Flores et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Beyond the molecular orbital conception of electronically excited states through the quantum theory of atoms in molecules

(2014) David Ferro-Costas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On the use of Bader’s atomic charges for the evaluation of charge transfers between ground and excited states

(2012) Vincent Tognetti et al.   CHEMICAL PHYSICS LETTERS

Control of Nuclear Dynamics with Strong Ultrashort Laser Pulses

(2012) Dominik Geißler et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Progress and Challenges in the Calculation of Electronic Excited States

(2011) Leticia González et al.   CHEMPHYSCHEM

Quantum Molecular Dynamics of the Topological Properties of the Electron Density: Charge Transfer in H3+and LiF

(2011) Rodrigo Chávez-Calvillo et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Electron delocalization and aromaticity in low-lying excited states of archetypal organic compounds

(2011) Ferran Feixas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Toward Understanding the Photochemistry of Photoactive Yellow Protein: A CASPT2/CASSCF and Quantum Theory of Atoms in Molecules Combined Study of a Model Chromophore in Vacuo

(2009) P. B. Coto et al.   Journal of Chemical Theory and Computation

MOLCAS 7: The Next Generation

(2009) Francesco Aquilante et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Nanoparticles in photodynamic therapy: An emerging paradigm

(2008) Dev Kumar Chatterjee et al.   ADVANCED DRUG DELIVERY REVIEWS