5 papers
Perspective on a challenge: predicting the photochemistry of cyclobutanone
JiÅà JanoÅ¡, Nanna Holmgaard List, Andrew J. Orr-Ewing +37
This Perspective is part of a Special Topic that explored the maturity of nonadiabatic molecular dynamics for predicting photochemical processes. In 2023, a prediction challenge wa…
Vibrations Drive Ultrafast Intersystem Crossing of a Photoexcited Cr(III) Complex
Ying You, James K. McCusker, Arshad Mehmood +1
The Cr(III) coordination complex serves as an archetypical 3d transition metal system for probing ultrafast excited-state dynamics with spin conversion due to its intrinsic intersy…
Chemical and Conformational Control of the Spectroscopic Properties of Multi-Layer and Multi-Defect Carbon Dots
Arshad Mehmood, Caitlin V. Hetherington, Zain Zaidi +1
Carbon dots (CDs) are renowned for their bright and tunable photoluminescence (PL), stability, and biocompatibility, yet it remains challenging to link their heterogeneous structur…
Conical Intersections Shed Light on Hot Carrier Cooling in Quantum Dots
Caitlin V. Hetherington, Nila Mohan T. M., Shanu A. Shameem +2
Experimental observations of vibronic coherences in electronically excited colloidal semiconductor nanocrystals offer a window into the ultrafast dynamics of hot carrier cooling. I…
Accelerating Correlated Wave Function Calculations with Hierarchical Matrix Compression of the Two-Electron Integrals
Hongji Gao, Xiangmin Jiao, Benjamin G. Levine
Leveraging matrix sparsity has proven a fruitful strategy for accelerating quantum chemical calculations. Here we present the hierarchical SOS-MP2 algorithm, which uses hierarchica…