14 citations · 34 across the 11 of their papers we have counts for
11 papers
Real-Time Emergence of Charge-Transfer-to-Solvent States from Core Excitation
Jiří Suchan, B. Scott Fales, Benjamin G. Levine +2
Charge-transfer-to-solvent (CTTS) excitations provide a chemically central route to generating hydrated electrons and initiating redox chemistry in solution, yet the earliest stage…
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…
Perspective on a challenge: predicting the photochemistry of cyclobutanone
Jiří Janoš, 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…
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…
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…
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…
Efficient and Scalable Wave Function Compression Using Corner Hierarchical Matrices
Kenneth O. Berard, Hongji Gao, Alexander Teplukhin +2
The exponential scaling of complete active space (CAS) and full configuration interaction (CI) calculations limits the ability of quantum chemists to simulate the electronic struct…
Simulating Passage through a Cascade of Conical Intersections with Collapse-to-a-Block Molecular Dynamics
Fangchun Liang, Benjamin G. Levine
The Ehrenfest with collapse-to-a-block (TAB) molecular dynamics approach was recently introduced to allow accurate simulation of nonadiabatic dynamics on many electronic states. Pr…
Simulating Ultrafast Transient Absorption Spectra from First Principles using a Time-Dependent Configuration Interaction Probe
Arshad Mehmood, Myles C. Silfies, Andrew S. Durden +2
Transient absorption spectroscopy (TAS) is among the most common ultrafast photochemical experiments, but its interpretation remains challenging. In this work, we present an effici…
IR Spectroscopy of Carboxylate-Passivated Semiconducting Nanocrystals: Simulation and Experiment
Jakub K. Sowa, Danielle M. Cadena, Arshad Mehmood +3
Surfaces of colloidal nanocrystals are frequently passivated with carboxylate ligands which exert significant effects on their optoelectronic properties and chemical stability. Exp…
Prediction challenge: First principles simulation of the ultrafast electron diffraction spectrum of cyclobutanone
Jiří Suchan, Fangchun Liang, Andrew S. Durden +1
Computer simulation has long been an essential partner of ultrafast experiments, allowing the assignment of microscopic mechanistic detail to low-dimensional spectroscopic data. Ho…