Optimizing conical intersections of solvated molecules: The combined spin-flip density functional theory/effective fragment potential method

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

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

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

Nonadiabatic Events and Conical Intersections

(2011) Spiridoula Matsika et al.   Annual Review of Physical Chemistry

Nonadiabatic molecular dynamics with solvent effects: A LR-TDDFT QM/MM study of ruthenium (II) tris (bipyridine) in water

(2011) Ivano Tavernelli et al.   CHEMICAL PHYSICS

Time-dependent density functional theory excited state nonadiabatic dynamics combined with quantum mechanical/molecular mechanical approach: Photodynamics of indole in water

(2011) Matthias Wohlgemuth et al.   JOURNAL OF CHEMICAL PHYSICS

Conical intersections in solution: Formulation, algorithm, and implementation with combined quantum mechanics/molecular mechanics method

(2011) Ganglong Cui et al.   JOURNAL OF CHEMICAL PHYSICS

Effect of microhydration on the electronic structure of the chromophores of the photoactive yellow and green fluorescent proteins

(2011) Dmitry Zuev et al.   JOURNAL OF CHEMICAL PHYSICS

Density functional study of multiplicity-changing valence and Rydberg excitations of p-block elements: Delta self-consistent field, collinear spin-flip time-dependent density functional theory (DFT), and conventional time-dependent DFT

(2011) Ke Yang et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient time-dependent density functional theory approximations for hybrid density functionals: Analytical gradients and parallelization

(2011) Taras Petrenko et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

(2011) Nuwan De Silva et al.   JOURNAL OF CHEMICAL PHYSICS

Bathochromic Shift in Green Fluorescent Protein: A Puzzle for QM/MM Approaches

(2011) Claudia Filippi et al.   Journal of Chemical Theory and Computation

Introduction of a New Theory for the Calculation of Magnetic Coupling Based on Spin–Flip Constricted Variational Density Functional Theory. Application to Trinuclear Copper Complexes which Model the Native Intermediate in Multicopper Oxidases

(2011) Hristina Zhekova et al.   Journal of Chemical Theory and Computation

Solvent Tuning of a Conical Intersection: Direct Experimental Verification of a Theoretical Prediction

(2011) Anat Kahan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Excited State Relaxation Dynamics of Model Green Fluorescent Protein Chromophore Analogs: Evidence forCis–TransIsomerism

(2011) Shahnawaz Rafiq et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Solvent-Induced Shift of the Lowest Singlet π → π* Charge-Transfer Excited State ofp-Nitroaniline in Water: An Application of the TDDFT/EFP1 Method

(2011) Sarom Sok et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Solvent-Induced Shifts in Electronic Spectra of Uracil

(2011) Albert DeFusco et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Photoisomerization of Stilbene: A Spin-Flip Density Functional Theory Approach

(2011) Noriyuki Minezawa et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Effect of Protein Environment on Electronically Excited and Ionized States of the Green Fluorescent Protein Chromophore

(2011) Ksenia B. Bravaya et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Modeling Solvent Effects on Electronic Excited States

(2011) Albert DeFusco et al.   Journal of Physical Chemistry Letters

Scrutinizing the effects of polarization in QM/MM excited state calculations

(2011) Kristian Sneskov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Unravelling the details of vitamin D photosynthesis by non-adiabatic molecular dynamics simulations

(2011) Enrico Tapavicza et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The effect of hydration on the photo-deactivation pathways of 4-aminopyrimidine

(2010) Jaroslaw J. Szymczak et al.   CHEMICAL PHYSICS

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

(2010) Zilvinas Rinkevicius et al.   CHEMICAL PHYSICS LETTERS

Conical intersections of free energy surfaces in solution: Effect of electron correlation on a protonated Schiff base in methanol solution

(2010) Toshifumi Mori et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum-classical description of environmental effects on electronic dynamics at conical intersections

(2010) Aaron Kelly et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Conical intersections using constrained density functional theory–configuration interaction

(2010) Benjamin Kaduk et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

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

Simulation of time resolved photoelectron spectra with Stieltjes imaging illustrated on ultrafast internal conversion in pyrazine

(2010) Ute Werner 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

Potential Energy Landscape of the Electronic States of the GFP Chromophore in Different Protonation Forms: Electronic Transition Energies and Conical Intersections

(2010) I. V. Polyakov et al.   Journal of Chemical Theory and Computation

Updated Branching Plane for Finding Conical Intersections without Coupling Derivative Vectors

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

Photodynamics of Azomethane: A Nonadiabatic Surface-Hopping Study†

(2010) Bernhard Sellner et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Azomethane: Nonadiabatic Photodynamical Simulations in Solution

(2010) Matthias Ruckenbauer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Nonadiabatic Excited-State Dynamics with Hybrid ab Initio Quantum-Mechanical/Molecular-Mechanical Methods: Solvation of the Pentadieniminium Cation in Apolar Media

(2010) Matthias Ruckenbauer et al.   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

Protonic Gating of Excited-State Twisting and Charge Localization in GFP Chromophores: A Mechanistic Hypothesis for Reversible Photoswitching

(2010) Seth Olsen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Time-dependent density functional theory gradients in the Amsterdam density functional package: geometry optimizations of spin-flip excitations

(2010) Michael Seth et al.   THEORETICAL CHEMISTRY ACCOUNTS

Excited state reactions in fluorescent proteins

(2009) Stephen R. Meech   CHEMICAL SOCIETY REVIEWS

Absorption Spectrum of the Green Fluorescent Protein Chromophore: A Difficult Case for ab Initio Methods?

(2009) Claudia Filippi et al.   Journal of Chemical Theory and Computation

Quantum Chemical Benchmark Studies of the Electronic Properties of the Green Fluorescent Protein Chromophore: 2.Cis−TransIsomerization in Water

(2009) Igor Polyakov et al.   Journal of Chemical Theory and Computation

Time-dependent density-functional theory for molecules and molecular solids

(2009) Mark E. Casida   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Photoreactivity of a Push−Pull Merocyanine in Static Electric Fields: A Three-State Model of Isomerization Reactions Involving Conical Intersections

(2009) X. F. Xu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Nonadiabatic Dynamics within Time-Dependent Density Functional Tight Binding Method†

(2009) Roland Mitrić 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

Photoabsorption studies of neutral green fluorescent protein model chromophores in vacuo

(2009) J. Rajput et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A time-dependent density-functional approach to nonadiabatic electron-nucleus dynamics: formulation and photochemical application

(2009) Hirotoshi Hirai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The Green Fluorescent Protein: A Key Tool to Study Chemical Processes in Living Cells

(2008) G. Ulrich Nienhaus   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

DNA Excited-State Dynamics: From Single Bases to the Double Helix

(2008) Chris T. Middleton et al.   Annual Review of Physical Chemistry

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

(2008) Ute Werner et al.   CHEMICAL PHYSICS

2-Aminopurine non-radiative decay and emission in aqueous solution: A theoretical study

(2008) Valdemir Ludwig et al.   CHEMICAL PHYSICS LETTERS

The spin-flip extended single excitation configuration interaction method

(2008) David Casanova 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

Searching for Conical Intersections of Potential Energy Surfaces with the ONIOM Method: Application to Previtamin D

(2008) Michael J. Bearpark et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

Bond Selection in the Photoisomerization Reaction of Anionic Green Fluorescent Protein and Kindling Fluorescent Protein Chromophore Models

(2008) Seth Olsen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Solvent Effects on Internal Conversions and Intersystem Crossings:  The Radiationless De-Excitation of Acrolein in Water

(2007) Aurora Muñoz Losa et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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