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Highly entangled polyradical nanographene with coexisting strong correlation and topological frustration
Open-shell nanographenes exhibit unconventional π-magnetism arising from topological frustration or strong electron–electron interaction. However,...
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An Improved Fragmentation Modeling of Aminoacids Under Ionizing Radiation. I. L-Threonine
This work resulted from our observations on the effect of ionizing radiationIonizing radiation on amino acids that was widely debated and interpreted...
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Theoretical investigation of copper clusters using the electron propagator theory
Different decouplings of the Electron Propagator Theory (EPT) have been applied to many organic/inorganic compounds to get their vertical ionization...
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Broadband photomultiplication-type polymer photodetectors and its application in light-controlled circuit
Photomultiplication-type polymer photodetectors (PM-PPDs) were achieved with polymer P3HT as donor and PY3Se-1V as acceptor based on structure of...
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Transformation to a geminal basis and stationary conditions for the exact wave function therein
We show the transformation from a one-particle basis to a geminal basis, transformations between different geminal bases demonstrate the Lie algebra...
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Different timescales during ultrafast stilbene isomerization in the gas and liquid phases revealed using time-resolved photoelectron spectroscopy
Directly contrasting ultrafast excited-state dynamics in the gas and liquid phases is crucial to understanding the influence of complex environments....
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Ultrafast electronic relaxation pathways of the molecular photoswitch quadricyclane
The light-induced ultrafast switching between molecular isomers norbornadiene and quadricyclane can reversibly store and release a substantial amount...
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Delving Charge-Transfer Excitations in Hybrid Organic–Inorganic Hetero Junction of Dye-Sensitized Solar Cell: Assessment of Excitonic Optical Properties Using the GW and Bethe–Salpeter Green’s Function Formalisms
First-principlesFirst-principles modeling of charge-neutral excitations with the recognition of charge-transfer and Rydberg states and probing the...
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Reaction Operator in the Main Equation of Spin Chemistry
AbstractIn our previous works, using an exactly solvable model as an example, we demonstrated the validity of the reaction operator in the basic...
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Self-Energy and the Dyson Equation
In the four preceding chapters, we have established the formalism of diagrammatic perturbation theory for the electron propagatorPropagatorelectron,...
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Optimizing the π-Bridge of Non-fullerene Acceptors to Suppress Dark Current in NIR Organic Photodetectors
Recently, the rapid development of non-fullerene acceptors (NFAs) has laid the foundation for performance improvements in near-infrared (NIR) organic...
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Spin Crossover in Iron(II) Tris(diimine) and Bis(terimine) Systems
Tris(diimine) and bis(terimine) iron(II) complex salts constitute one of the major classes of spin crossover systems. Both electronic and structural...
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Dissipative Spin Dynamics
This chapter deals with dissipative spin dynamics and presents major spin relaxation theories in a single narrative that starts with adiabatic...
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G0W0 based on time-dependent auxiliary density perturbation theory
G 0 W 0 equations are represented on the space generated by auxiliary functions used for the variational fitting of Coulomb potentials in density...
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Enhancement Factors for Positron Annihilation on Valence and Core Orbitals of Noble-Gas Atoms
Annihilation momentum densities and vertex enhancement factors for positron annihilationPositron annihilation on valence and core electrons of...
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Light-Induced Spin Crossover and the High-Spin→Low-Spin Relaxation
The discovery of a light-induced spin transition at cryogenic temperatures in a series of iron(II) spin-crossover compounds in 1984 has had an...
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Electron Counting Rules for Gold Clusters Which Are Stereochemically Non-rigid and Exhibit Skeletal Isomerism
The valence shell electron pair repulsion theory (VSEPR) added a three-dimensional interpretation of simple molecular inorganic compounds by...
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Ensemble Density Functional Theory of Neutral and Charged Excitations
Recent progress in the field of (time-independent) ensemble density-functional theory (DFT) for excited states are reviewed. Both Gross–Oliveira–Kohn...
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Iron(III) Spin Crossover Compounds
In this chapter, selected results obtained so far on Fe(III) spin crossover compounds are summarized and discussed. Fe(III) spin...