Implementation of the analytic energy gradient for the combined time-dependent density functional theory/effective fragment potential method: Application to excited-state molecular dynamics simulations

Spin-flip time dependent density functional theory for singlet–triplet splittings in σ,σ-biradicals

(2010) Zilvinas Rinkevicius et al.   CHEMICAL PHYSICS LETTERS

Excited state geometry of photoactive yellow protein chromophore: A combined conductorlike polarizable continuum model and time-dependent density functional study

(2010) Yali Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Analytic energy gradient in combined time-dependent density functional theory and polarizable force field calculation

(2010) Dejun Si et al.   JOURNAL OF CHEMICAL PHYSICS

Solvation of the Excited States of Chromophores in Polarizable Environment: Orbital Relaxation versus Polarization†

(2010) Lyudmila V. Slipchenko   JOURNAL OF PHYSICAL CHEMISTRY A

Solvent-Induced Frequency Shifts: Configuration Interaction Singles Combined with the Effective Fragment Potential Method

(2010) Pooja Arora et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Assessment of noncollinear spin-flip Tamm–Dancoff approximation time-dependent density-functional theory for the photochemical ring-opening of oxirane

(2010) Miquel Huix-Rotllant et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Excited state geometry optimizations by time-dependent density functional theory based on the fragment molecular orbital method

(2009) Mahito Chiba et al.   CHEMICAL PHYSICS LETTERS

Structures and Properties of Electronically Excited Chromophores in Solution from the Polarizable Continuum Model Coupled to the Time-Dependent Density Functional Theory

(2009) Benedetta Mennucci et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

Nonadiabatic dynamics within the time dependent density functional theory: Ultrafast photodynamics in pyrazine

(2008) Ute Werner et al.   CHEMICAL PHYSICS

Pseudospectral time-dependent density functional theory

(2008) Chaehyuk Ko et al.   JOURNAL OF CHEMICAL PHYSICS

Mixed time-dependent density-functional theory/classical trajectory surface hopping study of oxirane photochemistry

(2008) Enrico Tapavicza et al.   JOURNAL OF CHEMICAL PHYSICS

Nonadiabatic dynamics and simulation of time resolved photoelectron spectra within time-dependent density functional theory: Ultrafast photoswitching in benzylideneaniline

(2008) Roland Mitrić et al.   JOURNAL OF CHEMICAL PHYSICS

Solvent effects on optical properties of molecules: A combined time-dependent density functional theory/effective fragment potential approach

(2008) Soohaeng Yoo et al.   JOURNAL OF CHEMICAL PHYSICS

Polarizable continuum model with the fragment molecular orbital-based time-dependent density functional theory

(2008) Mahito Chiba et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

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