Spin-restricted ensemble-referenced Kohn-Sham method: basic principles and application to strongly correlated ground and excited states of molecules

Excitation energies with linear response density matrix functional theory along the dissociation coordinate of an electron-pair bond in N-electron systems

(2014) R. van Meer et al.   JOURNAL OF CHEMICAL PHYSICS

Introducing constricted variational density functional theory in its relaxed self-consistent formulation (RSCF-CV-DFT) as an alternative to adiabatic time dependent density functional theory for studies of charge transfer transitions

(2014) Mykhaylo Krykunov et al.   JOURNAL OF CHEMICAL PHYSICS

Description of electron transfer in the ground and excited states of organic donor–acceptor systems by single-reference and multi-reference density functional methods

(2014) Michael Filatov   JOURNAL OF CHEMICAL PHYSICS

Static correlation beyond the random phase approximation: Dissociating H2 with the Bethe-Salpeter equation and time-dependent GW

(2014) Thomas Olsen et al.   JOURNAL OF CHEMICAL PHYSICS

Assessment of approximate computational methods for conical intersections and branching plane vectors in organic molecules

(2014) Alexander Nikiforov et al.   JOURNAL OF CHEMICAL PHYSICS

Assessment of density functional theory based ΔSCF (self-consistent field) and linear response methods for longest wavelength excited states of extended π-conjugated molecular systems

(2014) Michael Filatov et al.   JOURNAL OF CHEMICAL PHYSICS

Applications of Time Dependent and Time Independent Density Functional Theory to the First π to π* Transition in Cyanine Dyes

(2014) Hristina Zhekova et al.   Journal of Chemical Theory and Computation

Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection

(2014) Samer Gozem et al.   Journal of Chemical Theory and Computation

Designing Conical Intersections for Light-Driven Single Molecule Rotary Motors: From Precessional to Axial Motion

(2014) Michael Filatov et al.   JOURNAL OF ORGANIC CHEMISTRY

Assessment of Density Functional Theory for Describing the Correlation Effects on the Ground and Excited State Potential Energy Surfaces of a Retinal Chromophore Model

(2013) Miquel Huix-Rotllant et al.   Journal of Chemical Theory and Computation

Assessment of Density Functional Methods for Obtaining Geometries at Conical Intersections in Organic Molecules

(2013) Michael Filatov   Journal of Chemical Theory and Computation

Generalised adiabatic connection in ensemble density-functional theory for excited states: example of the H2 molecule

(2013) Odile Franck et al.   MOLECULAR PHYSICS

Progress in Time-Dependent Density-Functional Theory

(2012) M.E. Casida et al.   Annual Review of Physical Chemistry

Assessment of dressed time-dependent density-functional theory for the low-lying valence states of 28 organic chromophores

(2011) Miquel Huix-Rotllant et al.   CHEMICAL PHYSICS

Theoretical Study of the Photochemistry of a Reversible Three-State Bis-Thiaxanthylidene Molecular Switch

(2011) Michael Filatov   CHEMPHYSCHEM

Surface Hopping Excited-State Dynamics Study of the Photoisomerization of a Light-Driven Fluorene Molecular Rotary Motor

(2011) Andranik Kazaryan et al.   Journal of Chemical Theory and Computation

Antiferromagnetic interactions in the quarter-filled organic conductor (EDO-TTF)2PF6

(2011) Michael Filatov   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The synergy between qualitative theory, quantitative calculations, and direct experiments in understanding, calculating, and measuring the energy differences between the lowest singlet and triplet states of organic diradicals

(2011) W. Carl Lineberger et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Aufbau derived from a unified treatment of occupation numbers in Hartree–Fock, Kohn–Sham, and natural orbital theories with the Karush–Kuhn–Tucker conditions for the inequality constraints ni≤1 and ni≥0

(2010) K. J. H. Giesbertz et al.   JOURNAL OF CHEMICAL PHYSICS

Nonlocal van der Waals density functional: The simpler the better

(2010) Oleg A. Vydrov et al.   JOURNAL OF CHEMICAL PHYSICS

Understanding the Dynamics Behind the Photoisomerization of a Light-Driven Fluorene Molecular Rotary Motor

(2010) Andranik Kazaryan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

On multiferroicity of TTF-CA molecular crystal

(2010) Michael Filatov   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Obtaining stable solutions of the optimized-effective-potential method in the basis set representation

(2010) Julio J. Fernandez et al.   PHYSICAL REVIEW A

Density Functional Study of the Ground and Excited State Potential Energy Surfaces of a Light-Driven Rotary Molecular Motor (3R,3′R)-(P,P)-trans-1,1′,2,2′,3,3′,4,4′-Octahydro-3,3′-dimethyl-4,4′-biphenanthrylidene†

(2009) Andranik Kazaryan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory

(2009) Tamar Stein et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electronic structure of organic diradicals: Evaluation of the performance of coupled-cluster methods

(2008) Xiangzhu Li et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction

(2008) Mario R. Silva-Junior et al.   JOURNAL OF CHEMICAL PHYSICS

Excitation Energies from Spin-Restricted Ensemble-Referenced Kohn−Sham Method: A State-Average Approach†

(2008) Andranik Kazaryan et al.   JOURNAL OF PHYSICAL CHEMISTRY A