[HTML][HTML] DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
In this paper, the history, present status, and future of density-functional theory (DFT) is
informally reviewed and discussed by 70 workers in the field, including molecular scientists …
informally reviewed and discussed by 70 workers in the field, including molecular scientists …
Colloquium: Nonthermal pathways to ultrafast control in quantum materials
Recent progress in utilizing ultrafast light-matter interaction to control the macroscopic
properties of quantum materials is reviewed. Particular emphasis is placed on photoinduced …
properties of quantum materials is reviewed. Particular emphasis is placed on photoinduced …
Light-induced emergent phenomena in 2D materials and topological materials
Light–matter interaction in 2D and topological materials provides a fascinating control knob
for inducing emergent, non-equilibrium properties and achieving new functionalities in the …
for inducing emergent, non-equilibrium properties and achieving new functionalities in the …
Understanding polaritonic chemistry from ab initio quantum electrodynamics
In this review, we present the theoretical foundations and first-principles frameworks to
describe quantum matter within quantum electrodynamics (QED) in the low-energy regime …
describe quantum matter within quantum electrodynamics (QED) in the low-energy regime …
Electronic-structure methods for materials design
The accuracy and efficiency of electronic-structure methods to understand, predict and
design the properties of materials has driven a new paradigm in research. Simulations can …
design the properties of materials has driven a new paradigm in research. Simulations can …
Lightwave electronics in condensed matter
Key properties of quantum materials stem from dynamic interaction chains that connect
stable electronic quasiparticles through short-lived coherences, which are difficult to control …
stable electronic quasiparticles through short-lived coherences, which are difficult to control …
Ab initio nonadiabatic quantum molecular dynamics
BFE Curchod, TJ Martínez - Chemical reviews, 2018 - ACS Publications
The Born–Oppenheimer approximation underlies much of chemical simulation and provides
the framework defining the potential energy surfaces that are used for much of our pictorial …
the framework defining the potential energy surfaces that are used for much of our pictorial …
Highly-efficient dye-sensitized solar cells with collaborative sensitization by silyl-anchor and carboxy-anchor dyes
K Kakiage, Y Aoyama, T Yano, K Oya… - Chemical …, 2015 - pubs.rsc.org
In dye-sensitized solar cells co-photosensitized with an alkoxysilyl-anchor dye ADEKA-1
and a carboxy-anchor organic dye LEG4, LEG4 was revealed to work collaboratively by …
and a carboxy-anchor organic dye LEG4, LEG4 was revealed to work collaboratively by …
Describing chemical reactivity with frontier molecular orbitalets
Locality in physical space is critical in understanding chemical reactivity in the analysis of
various phenomena and processes in chemistry, biology, and materials science, as …
various phenomena and processes in chemistry, biology, and materials science, as …
A mountaineering strategy to excited states: Highly accurate reference energies and benchmarks
Striving to define very accurate vertical transition energies, we perform both high-level
coupled cluster (CC) calculations (up to CCSDTQP) and selected configuration interaction …
coupled cluster (CC) calculations (up to CCSDTQP) and selected configuration interaction …