Optimization of Three State Conical Intersections by Adaptive Penalty Function Algorithm in Connection with the Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory Method (MRSF-TDDFT)

Diboron- and Diaza-Doped Anthracenes and Phenanthrenes: Their Electronic Structures for Being Singlet Fission Chromophores

(2020) Ekadashi Pradhan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Geodesic interpolation for reaction pathways

(2019) Xiaolei Zhu et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2019) Seunghoon Lee et al.   JOURNAL OF CHEMICAL PHYSICS

Design of singlet fission chromophores with cyclic (alkyl)(amino) carbene building blocks

(2019) Achini Japahuge et al.   JOURNAL OF CHEMICAL PHYSICS

Conical Intersections in Organic Molecules: Benchmarking Mixed-Reference Spin–Flip Time-Dependent DFT (MRSF-TD-DFT) vs Spin–Flip TD-DFT

(2019) Seunghoon Lee et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Performance Analysis and Optimization of Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory (MRSF-TDDFT) for Vertical Excitation Energies and Singlet–Triplet Energy Gaps

(2019) Yevhen Horbatenko et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A general spin-complete spin-flip configuration interaction method

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

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

Three-state conical intersection optimization methods: development and implementation at QM/MM level

(2016) Xiang-Yang Liu et al.   THEORETICAL CHEMISTRY ACCOUNTS

Molecular features in complex environment: Cooperative team players during excited state bond cleavage

(2016) Sebastian Thallmair et al.   Structural Dynamics

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

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

(2014) Federico Zahariev 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

Progress in Time-Dependent Density-Functional Theory

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

General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: Theory, implementation, and benchmarks

(2012) Yves A. Bernard et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: Nonadiabatic dynamics theory

(2012) John C. Tully   JOURNAL OF CHEMICAL PHYSICS

Ultrafast dynamics in the power stroke of a molecular rotary motor

(2012) Jamie Conyard et al.   Nature Chemistry

Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications

(2011) Péter G. Szalay et al.   CHEMICAL REVIEWS

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

A Time-Dependent Picture of the Ultrafast Deactivation of keto-Cytosine Including Three-State Conical Intersections

(2010) Jesús González-Vázquez et al.   CHEMPHYSCHEM

Spin-flip time dependent density functional theory applied to excited states with single, double, or mixed electron excitation character

(2010) Zilvinas Rinkevicius 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

Updated Branching Plane for Finding Conical Intersections without Coupling Derivative Vectors

(2010) Satoshi Maeda et al.   Journal of Chemical Theory and Computation

Conical intersection dynamics of the primary photoisomerization event in vision

(2010) Dario Polli et al.   NATURE

Three-state conical intersections in cytosine and pyrimidinone bases

(2008) Kurt A. Kistler et al.   JOURNAL OF CHEMICAL PHYSICS

The spin-flip extended single excitation configuration interaction method

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

On the Extent and Connectivity of Conical Intersection Seams and the Effects of Three-State Intersections

(2008) Joshua D. Coe et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Optimizing Conical Intersections without Derivative Coupling Vectors:  Application to Multistate Multireference Second-Order Perturbation Theory (MS-CASPT2)†

(2007) Benjamin G. Levine et al.   JOURNAL OF PHYSICAL CHEMISTRY B