Quantum chemistry in the age of quantum computing
Practical challenges in simulating quantum systems on classical computers have been
widely recognized in the quantum physics and quantum chemistry communities over the …
widely recognized in the quantum physics and quantum chemistry communities over the …
Machine learning for electronically excited states of molecules
Electronically excited states of molecules are at the heart of photochemistry, photophysics,
as well as photobiology and also play a role in material science. Their theoretical description …
as well as photobiology and also play a role in material science. Their theoretical description …
Ab initio nonadiabatic quantum molecular dynamics
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 …
TD‐DFT benchmarks: a review
AD Laurent, D Jacquemin - International Journal of Quantum …, 2013 - Wiley Online Library
Time‐Dependent Density Functional Theory (TD‐DFT) has become the most widely‐used
theoretical approach to simulate the optical properties of both organic and inorganic …
theoretical approach to simulate the optical properties of both organic and inorganic …
Carbon nanodots from an in silico perspective
Carbon nanodots (CNDs) are the latest and most shining rising stars among
photoluminescent (PL) nanomaterials. These carbon-based surface-passivated …
photoluminescent (PL) nanomaterials. These carbon-based surface-passivated …
Circularly polarized luminescence and circular dichroisms in small organic molecules: correlation between excitation and emission dissymmetry factors
H Tanaka, Y Inoue, T Mori - ChemPhotoChem, 2018 - Wiley Online Library
Prompted by the recent rapid growth of interest in circularly polarized luminescence (CPL) of
organic molecules, we have collected all the reliable CPL, as well as the corresponding …
organic molecules, we have collected all the reliable CPL, as well as the corresponding …
Non-adiabatic excited-state molecular dynamics: Theory and applications for modeling photophysics in extended molecular materials
Optically active molecular materials, such as organic conjugated polymers and biological
systems, are characterized by strong coupling between electronic and vibrational degrees of …
systems, are characterized by strong coupling between electronic and vibrational degrees of …
Theory and calculation of the phosphorescence phenomenon
Phosphorescence is a phenomenon of delayed luminescence that corresponds to the
radiative decay of the molecular triplet state. As a general property of molecules …
radiative decay of the molecular triplet state. As a general property of molecules …
Progress in time-dependent density-functional theory
The classic density-functional theory (DFT) formalism introduced by Hohenberg, Kohn, and
Sham in the mid-1960s is based on the idea that the complicated N-electron wave function …
Sham in the mid-1960s is based on the idea that the complicated N-electron wave function …
Simulating X-ray spectroscopies and calculating core-excited states of molecules
During the past decade, the research field of computational X-ray spectroscopy has
witnessed an advancement triggered by the development of advanced synchrotron light …
witnessed an advancement triggered by the development of advanced synchrotron light …