Efficient implementations of analytic energy gradient for mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT)

Relativistic time-dependent density functional theories

(2018) Wenjian Liu et al.   CHEMICAL SOCIETY REVIEWS

A general spin-complete spin-flip configuration interaction method

(2018) Joani Mato et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Molecular rotary motors: Unidirectional motion around double bonds

(2018) Diederik Roke et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Theoretical Studies of Singlet Fission: Searching for Materials and Exploring Mechanisms

(2018) Achini Japahuge et al.   ChemPlusChem

Eliminating spin-contamination of spin-flip time dependent density functional theory within linear response formalism by the use of zeroth-order mixed-reference (MR) reduced density matrix

(2018) Seunghoon Lee et al.   JOURNAL OF CHEMICAL PHYSICS

Description of ground and excited electronic states by ensemble density functional method with extended active space

(2017) Michael Filatov et al.   JOURNAL OF CHEMICAL PHYSICS

Light Harvesting for Organic Photovoltaics

(2016) Gordon J. Hedley et al.   CHEMICAL REVIEWS

Perspective: Fundamental aspects of time-dependent density functional theory

(2016) Neepa T. Maitra   JOURNAL OF CHEMICAL PHYSICS

Spin-flip, tensor equation-of-motion configuration interaction with a density-functional correction: A spin-complete method for exploring excited-state potential energy surfaces

(2015) Xing Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

Spin-flip configuration interaction singles with exact spin-projection: Theory and applications to strongly correlated systems

(2015) Takashi Tsuchimochi   JOURNAL OF CHEMICAL PHYSICS

Quantum Monte Carlo Treatment of the Charge Transfer and Diradical Electronic Character in a Retinal Chromophore Minimal Model

(2015) Andrea Zen et al.   Journal of Chemical Theory and Computation

Nonlinear response time-dependent density functional theory combined with the effective fragment potential method

(2014) Federico Zahariev 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

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

Dynamics Simulations with Spin-Flip Time-Dependent Density Functional Theory: Photoisomerization and Photocyclization Mechanisms of cis-Stilbene in ππ* States

(2014) Yu Harabuchi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2014) Michael Filatov   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

Mapping the Excited State Potential Energy Surface of a Retinal Chromophore Model with Multireference and Equation-of-Motion Coupled-Cluster Methods

(2013) Samer Gozem et al.   Journal of Chemical Theory and Computation

The Kohn–Sham gap, the fundamental gap and the optical gap: the physical meaning of occupied and virtual Kohn–Sham orbital energies

(2013) E. J. Baerends et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Progress in Time-Dependent Density-Functional Theory

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

Determining the appropriate exchange-correlation functional for time-dependent density functional theory studies of charge-transfer excitations in organic dyes

(2012) Pratibha Dev et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical and numerical assessments of spin-flip time-dependent density functional theory

(2012) Zhendong Li et al.   JOURNAL OF CHEMICAL PHYSICS

Dynamic Electron Correlation Effects on the Ground State Potential Energy Surface of a Retinal Chromophore Model

(2012) Samer Gozem et al.   Journal of Chemical Theory and Computation

Spin-adapted open-shell time-dependent density functional theory. III. An even better and simpler formulation

(2011) Zhendong Li et al.   JOURNAL OF CHEMICAL PHYSICS

Spin-adapted open-shell time-dependent density functional theory. II. Theory and pilot application

(2011) Zhendong Li et al.   JOURNAL OF CHEMICAL PHYSICS

Spin-adapted open-shell random phase approximation and time-dependent density functional theory. I. Theory

(2010) Zhendong Li et al.   JOURNAL OF CHEMICAL PHYSICS

Conical intersection dynamics of the primary photoisomerization event in vision

(2010) Dario Polli et al.   NATURE

Excited-state spin-contamination in time-dependent density-functional theory for molecules with open-shell ground states

(2009) Andrei Ipatov et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Optimizing Conical Intersections by Spin−Flip Density Functional Theory: Application to Ethylene

(2009) Noriyuki Minezawa et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The spin-flip extended single excitation configuration interaction method

(2008) David Casanova et al.   JOURNAL OF CHEMICAL PHYSICS

Photodynamics in Complex Environments:Ab InitioMultiple Spawning Quantum Mechanical/Molecular Mechanical Dynamics†

(2008) Aaron M. Virshup et al.   JOURNAL OF PHYSICAL CHEMISTRY B