Derivation of spin-orbit couplings in collinear linear-response TDDFT: A rigorous formulation

Trajectory-Based Nonadiabatic Dynamics with Time-Dependent Density Functional Theory

(2013) Basile F. E. Curchod et al.   CHEMPHYSCHEM

On trajectory-based nonadiabatic dynamics: Bohmian dynamics versus trajectory surface hopping

(2013) Basile F. E. Curchod et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic Relaxation in Benzaldehyde Evaluated via TD-DFT and Localized Diabatization: Intersystem Crossings, Conical Intersections, and Phosphorescence

(2013) Qi Ou et al.   Journal of Physical Chemistry C

Competing ultrafast intersystem crossing and internal conversion: a time resolved picture for the deactivation of 6-thioguanine

(2013) Lara Martínez-Fernández et al.   Chemical Science

Relativistic Effects in Chemistry: More Common Than You Thought

(2012) Pekka Pyykkö   Annual Review of Physical Chemistry

Perspective: Relativistic effects

(2012) Jochen Autschbach   JOURNAL OF CHEMICAL PHYSICS

Surface hopping trajectory simulations with spin-orbit and dynamical couplings

(2012) Giovanni Granucci et al.   JOURNAL OF CHEMICAL PHYSICS

Relativistic Hamiltonians for Chemistry: A Primer

(2011) Trond Saue   CHEMPHYSCHEM

Nonadiabatic ab initio molecular dynamics including spin–orbit coupling and laser fields

(2011) Philipp Marquetand et al.   FARADAY DISCUSSIONS

SHARC:ab InitioMolecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings

(2011) Martin Richter et al.   Journal of Chemical Theory and Computation

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

(2011) Basile F. E. Curchod et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

DFT spin–orbit coupling between singlet and triplet excited states: A case of psoralen compounds

(2010) Sandro G. Chiodo et al.   CHEMICAL PHYSICS LETTERS

Nonadiabatic coupling vectors for excited states within time-dependent density functional theory in the Tamm–Dancoff approximation and beyond

(2010) Ivano Tavernelli et al.   JOURNAL OF CHEMICAL PHYSICS

On nonadiabatic coupling vectors in time-dependent density functional theory

(2009) Ivano Tavernelli et al.   JOURNAL OF CHEMICAL PHYSICS

Nonadiabatic coupling vectors within linear response time-dependent density functional theory

(2009) Ivano Tavernelli et al.   JOURNAL OF CHEMICAL PHYSICS

Non-adiabatic dynamics using time-dependent density functional theory: Assessing the coupling strengths

(2009) Ivano Tavernelli et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM