Photoinduced nonequilibrium processes in nanoscale materials play key roles in photovoltaic and photocatalytic applications. This review summarizes recent theoretical …
Newton-X is an open-source computational platform to perform nonadiabatic molecular dynamics based on surface hopping and spectrum simulations using the nuclear ensemble …
This paper summarizes developments in the NWChem computational chemistry suite since the last major release (NWChem 7.0. 0). Specifically, we focus on functionality, along with …
Conventional machine-learning (ML) models in computational chemistry learn to directly predict molecular properties using quantum chemistry only for reference data. While these …
We present NEXMD version 2.0, the second release of the NEXMD (Nonadiabatic EXcited- state Molecular Dynamics) software package. Across a variety of new features, NEXMD v2. 0 …
BM Weight, X Li, Y Zhang - Physical Chemistry Chemical Physics, 2023 - pubs.rsc.org
Light–matter interaction not only plays an instrumental role in characterizing materials' properties via various spectroscopic techniques but also provides a general strategy to …
Y Yang, MA Morales, S Zhang - Physical Review Letters, 2024 - APS
Transition metal dichalcogenide superlattices provide an exciting new platform for exploring and understanding a variety of phases of matter. The moiré continuum Hamiltonian, of two …
Chirality is a fundamental molecular property that plays a crucial role in biophysics and drug design. Optical circular dichroism (OCD) is a well-established chiral spectroscopic probe in …
M Maimaris, AJ Pettipher, M Azzouzi, DJ Walke… - Nature …, 2022 - nature.com
Fundamental mechanisms underlying exciton formation in organic semiconductors are complex and elusive as it occurs on ultrashort sub-100-fs timescales. Some fundamental …