From a one-mode to a multi-mode understanding of conical intersection mediated ultrafast organic photochemical reactions
Y Boeije, M Olivucci - Chemical Society Reviews, 2023 - pubs.rsc.org
Over the last few decades, conical intersections (CoIns) have grown from theoretical
curiosities into common mechanistic features of photochemical reactions, whose function is …
curiosities into common mechanistic features of photochemical reactions, whose function is …
Diabatic states of molecules
Quantitative simulations of electronically nonadiabatic molecular processes require both
accurate dynamics algorithms and accurate electronic structure information. Direct …
accurate dynamics algorithms and accurate electronic structure information. Direct …
[HTML][HTML] CAS without SCF—Why to use CASCI and where to get the orbitals
The complete active space self-consistent field (CASSCF) method has seen broad adoption
due to its ability to describe the electronic structure of both the ground and excited states of …
due to its ability to describe the electronic structure of both the ground and excited states of …
Suppression of electron–hole recombination by intrinsic defects in 2D monoelemental material
The Shockley–Read–Hall (SRH) model, in which the deep trap defect states in the band gap
are proposed as nonradiative electron–hole (e–h) recombination centers, has been widely …
are proposed as nonradiative electron–hole (e–h) recombination centers, has been widely …
Semiclassical Multistate Dynamics for Six Coupled 5A′ States of O + O2
Dynamics simulations of high-energy O2–O collisions play an important role in simulating
thermal energy content and heat flux in flows around hypersonic vehicles. To carry out such …
thermal energy content and heat flux in flows around hypersonic vehicles. To carry out such …
Biological Interfaces, Modulation, and Sensing with Inorganic Nano‐Bioelectronic Materials
EN Schaumann, B Tian - Small Methods, 2020 - Wiley Online Library
The last several years have seen a large and increasing interest in scientific developments
that combine methods and materials from nanotechnology with questions and applications …
that combine methods and materials from nanotechnology with questions and applications …
Size, ligand, and defect-dependent electron–phonon coupling in chalcogenide and perovskite nanocrystals and its impact on luminescence line widths
The systematic study of electron–phonon coupling in nanocrystals (NC) via first-principles
methods has been limited by the large system sizes presented by the NCs. Here, we present …
methods has been limited by the large system sizes presented by the NCs. Here, we present …
Direct nonadiabatic dynamics of ammonia with curvature-driven coherent switching with decay of mixing and with fewest switches with time uncertainty: An illustration …
Mixed quantum–classical nonadiabatic dynamics is a widely used approach to simulate
molecular dynamics involving multiple electronic states. There are two main categories of …
molecular dynamics involving multiple electronic states. There are two main categories of …
New Gradient Correction Scheme for Electronically Nonadiabatic Dynamics Involving Multiple Spin States
It has been recommended that the best representation to use for trajectory surface hopping
(TSH) calculations is the fully adiabatic basis in which the Hamiltonian is diagonal …
(TSH) calculations is the fully adiabatic basis in which the Hamiltonian is diagonal …
Origin of vibronic coherences during carrier cooling in colloidal quantum dots
CV Hetherington, N Mohan TM, RW Tilluck… - The Journal of …, 2023 - ACS Publications
Recent two-dimensional electronic spectroscopy experiments [Tilluck et al. J. Phys. Chem.
Lett. 2021, 12 (39), 9677− 9683] indicate the creation of coherent vibronic wavepackets in …
Lett. 2021, 12 (39), 9677− 9683] indicate the creation of coherent vibronic wavepackets in …