Results 271 to 280 of about 20,004,569 (303)
Some of the next articles are maybe not open access.
Excited-State Properties and Dynamics
2012Structures and dynamics of electronically excited states of molecules play a central role in our understanding and modeling of molecular photophysics and photochemistry. Given the enormous success of density functional based methods for molecular ground-state properties, it is desirable to have methods at our disposal for computing excited-state forces
Dmitrij Rappoport, Jürg Hutter
openaire +1 more source
Deep Learning for Nonadiabatic Excited-State Dynamics
The Journal of Physical Chemistry Letters, 2018In this work we show that deep learning (DL) can be used for exploring complex and highly nonlinear multistate potential energy surfaces of polyatomic molecules and related nonadiabatic dynamics. Our DL is based on deep neural networks (DNNs), which are used as accurate representations of the CASSCF ground- and excited-state potential energy surfaces ...
Wen-Kai Chen +4 more
openaire +3 more sources
Ultrafast Dynamics of the Excited States of Curcumin in Solution
The Journal of Physical Chemistry B, 2010Dynamics of the excited singlet (S(1)) state of curcumin has been investigated in a wide varieties of solvents using subpicosecond time-resolved fluorescence and absorption spectroscopic techniques. As a consequence of extra stability of the cis-enol conformer due to the presence of an intramolecular hydrogen bond, it is the major form existing in the ...
Rajib, Ghosh +2 more
openaire +2 more sources
Dynamics of excited states in GaN
Materials Science and Engineering: B, 1997Abstract We report a review of the optical properties of GaN epilayers. Photoluminescence, time-resolved and photoluminescence excitation measurements on hexagonal and cubic GaN heterostructures from the band edge region down to the near infrared spectral region provide information about excitonic properties as well as the influence of point and ...
openaire +1 more source
Protein-Induced Excited-State Dynamics of Protochlorophyllide
The Journal of Physical Chemistry A, 2011The light-driven NADPH:protochlorophyllide oxidoreductase (POR) is a key enzyme of chlorophyll biosynthesis in angiosperms. POR's unique requirement for light to become catalytically active makes the enzyme an attractive model to study the dynamics of enzymatic reactions in real time.
Robert, Hanf +7 more
openaire +2 more sources
Ultrafast excited-state dynamics of 2,4-dimethylpyrrole
Physical Chemistry Chemical Physics, 2017Ultrafast excited-state dynamics of 2,4-dimethylpyrrole are studied in detail following deep UV excitation.
Dongyuan Yang +8 more
openaire +2 more sources
Surface Hopping Dynamics with DFT Excited States
2014Nonadiabatic dynamics simulation of electronically-excited states has been a research area of fundamental importance, providing support for spectroscopy, explaining photoinduced processes, and predicting new phenomena in a variety of specialties, from basic physical-chemistry, through molecular biology, to materials engineering.
Barbatti, Mario, Crespo-Otero, Rachel
openaire +5 more sources
Photophysical Characterization and Excited State Dynamics of Decamethylruthenocenium
The Journal of Physical Chemistry AUnderstanding the landscape of molecular photocatalysis is vital to enable efficient conversion of feedstock molecules to targeted products and inhibit off-cycle reactivity. In this study, the light-promoted reactivity of [RuCp*2]+ was explored via electronic structure, photophysical, and photostability studies and the reactivity of [RuCp*2]+ within a ...
Ann Marie May +6 more
openaire +2 more sources
Optical Properties and Excited-State Dynamics of Atomically Precise Gold Nanoclusters
Annual Review of Physical Chemistry, 2021Meng Zhou, Rongchao Jin
exaly