Attosecond science based on high harmonic generation from gases and solids
Recent progress in high power ultrafast short-wave and mid-wave infrared lasers has
enabled gas-phase high harmonic generation (HHG) in the water window and beyond, as …
enabled gas-phase high harmonic generation (HHG) in the water window and beyond, as …
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 …
Remarkable SERS activity observed from amorphous ZnO nanocages
X Wang, W Shi, Z Jin, W Huang, J Lin, G Ma… - Angewandte …, 2017 - Wiley Online Library
Enhancement of the semiconductor–molecule interaction, in particular, promoting the
interfacial charge transfer process (ICTP), is key to improving the sensitivity of …
interfacial charge transfer process (ICTP), is key to improving the sensitivity of …
Atom-by-atom fabrication with electron beams
Assembling matter atom-by-atom into functional devices is the ultimate goal of
nanotechnology. The possibility of achieving this goal is intrinsically dependent on the ability …
nanotechnology. The possibility of achieving this goal is intrinsically dependent on the ability …
[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 …
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 …
Modeling nonadiabatic dynamics in condensed matter materials: some recent advances and applications
B Smith, AV Akimov - Journal of Physics: Condensed Matter, 2019 - iopscience.iop.org
This review focuses on recent developments in the field of nonadiabatic molecular dynamics
(NA-MD), with particular attention given to condensed-matter systems. NA-MD simulations …
(NA-MD), with particular attention given to condensed-matter systems. NA-MD simulations …
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 …
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 …
Predicting the new carbon nanocages, fullerynes: a DFT study
In this study, based on density functional theory, we propose a new branch of pseudo-
fullerenes which contain triple bonds with sp hybridization. We call these new …
fullerenes which contain triple bonds with sp hybridization. We call these new …