Yu Harabuchi

De novo design of luciferases using deep learning

Structural and spectroscopic characterization of E- and Z-isomers of azobenzene

Purely Organic Thermally Activated Delayed Fluorescence Materials for Organic Light‐Emitting Diodes

Cu(I) complexes – Thermally activated delayed fluorescence. Photophysical approach and material design

Analyzing Reaction Rates with the Distortion/Interaction‐Activation Strain Model

Computational study of the working mechanism and rate acceleration of overcrowded alkene-based light-driven rotary molecular motors

Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities

Bioluminescence of Firefly Squid via Mechanism of Single Electron-Transfer Oxygenation and Charge-Transfer-Induced Luminescence

Standard Practices of Reticular Chemistry

Holy Grails for Computational Organic Chemistry and Biochemistry

Intersystem crossing rates of S1 state keto-amino cytosine at low excess energy

Direct Observation of a Dark State in the Photocycle of a Light-Driven Molecular Motor

Series of Photoswitchable Azobenzene-Containing Metal–Organic Frameworks with Variable Adsorption Switching Effect

GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions

Software update: The ORCA program system—Version 5.0

Spin-flip methods in quantum chemistry

Photophysics of cytosine tautomers: new insights into the nonradiative decay mechanisms from MS-CASPT2 potential energy calculations and excited-state molecular dynamics simulations

A multireference perturbation study of the NN stretching frequency of trans-azobenzene in nπ* excitation and an implication for the photoisomerization mechanism

Artificial Force Induced Reaction (AFIR) Method for Exploring Quantum Chemical Potential Energy Surfaces

Automated Search for Minimum Energy Conical Intersection Geometries between the Lowest Two Singlet States S₀/S₁-MECIs by the Spin-Flip TDDFT Method

Systematic Exploration of Minimum Energy Conical Intersection Structures near the Franck–Condon Region

Exploring the Mechanism of Ultrafast Intersystem Crossing in Rhenium(I) Carbonyl Bipyridine Halide Complexes: Key Vibrational Modes and Spin–Vibronic Quantum Dynamics

Dynamics Simulations with Spin-Flip Time-Dependent Density Functional Theory: Photoisomerization and Photocyclization Mechanisms of cis-Stilbene in ππ* States