Exploring potential crossing seams in periodic systems: Intersystem crossing pathways in the benzene crystal

Exploring radiative and nonradiative decay paths in indole, isoindole, quinoline, and isoquinoline

(2018) Yu Harabuchi et al.   PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES

Implementation and performance of the artificial force induced reaction method in the GRRM17 program

(2017) Satoshi Maeda et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Organic linkers control the thermosensitivity of the emission intensities from Tb(iii) and Eu(iii) in a chameleon polymer

(2017) Miho Hatanaka et al.   Chemical Science

White light emission from a single organic molecule with dual phosphorescence at room temperature

(2017) Zikai He et al.   Nature Communications

Nonadiabatic Pathways of Furan and Dibenzofuran: What Makes Dibenzofuran Fluorescent?

(2016) Yu Harabuchi et al.   CHEMISTRY LETTERS

Resolution of the Band Gap Prediction Problem for Materials Design

(2016) Jason M. Crowley et al.   Journal of Physical Chemistry Letters

Theoretical study on mechanism of the photochemical ligand substitution of fac-[ReI(bpy)(CO)3(PR3)]+ complex

(2016) Kenichiro Saita et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Restricted access to a conical intersection to explain aggregation induced emission in dimethyl tetraphenylsilole

(2016) Xing-Liang Peng et al.   Journal of Materials Chemistry C

The ONIOM Method and Its Applications

(2015) Lung Wa Chung et al.   CHEMICAL REVIEWS

Conical Intersection Optimization Using Composed Steps Inside the ONIOM(QM:MM) Scheme: CASSCF:UFF Implementation with Microiterations

(2015) Sergi Ruiz-Barragan et al.   Journal of Chemical Theory and Computation

Exploration of minimum energy conical intersection structures of small polycyclic aromatic hydrocarbons: toward an understanding of the size dependence of fluorescence quantum yields

(2015) Yu Harabuchi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Intrinsic reaction coordinate: Calculation, bifurcation, and automated search

(2014) Satoshi Maeda et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Exploring transition state structures for intramolecular pathways by the artificial force induced reaction method

(2013) Satoshi Maeda et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Spin-forbidden reactions: computational insight into mechanisms and kinetics

(2013) Jeremy N. Harvey   Wiley Interdisciplinary Reviews-Computational Molecular Science

A persulfurated benzene molecule exhibits outstanding phosphorescence in rigid environments: from computational study to organic nanocrystals and OLED applications

(2013) Giacomo Bergamini et al.   Journal of Materials Chemistry C

Highly efficient organic light-emitting diodes from delayed fluorescence

(2012) Hiroki Uoyama et al.   NATURE

Nonadiabatic Decomposition of Gas-Phase RDX through Conical Intersections: An ONIOM-CASSCF Study

(2011) A. Bhattacharya et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Association CH···π and No van der Waals Contacts at the Lowest Limits of Crystalline Benzene I and II Stability Regions†

(2010) Andrzej Katrusiak et al.   CRYSTAL GROWTH & DESIGN

Competing ultrafast intersystem crossing and internal conversion in the “channel 3” region of benzene

(2010) R. S. Minns et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Automated Global Mapping of Minimal Energy Points on Seams of Crossing by the Anharmonic Downward Distortion Following Method: A Case Study of H2CO

(2009) Satoshi Maeda et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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