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
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 **, 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 …
Au nanoparticles decorated β-Bi 2 O 3 as highly-sensitive SERS substrate for detection of methylene blue and methyl orange
In this work, Au/Bi2O3 was synthesized by loading Au nanoparticles (NPs) onto β-Bi2O3 by
a simple solution reduction method. β-Bi2O3 was synthesized by a precipitation-thermal …
a simple solution reduction method. β-Bi2O3 was synthesized by a precipitation-thermal …
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 …
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 …