Best‐practice DFT protocols for basic molecular computational chemistry
Nowadays, many chemical investigations are supported by routine calculations of molecular
structures, reaction energies, barrier heights, and spectroscopic properties. The lion's share …
structures, reaction energies, barrier heights, and spectroscopic properties. The lion's share …
Theoretical advances in polariton chemistry and molecular cavity quantum electrodynamics
When molecules are coupled to an optical cavity, new light–matter hybrid states, so-called
polaritons, are formed due to quantum light–matter interactions. With the experimental …
polaritons, are formed due to quantum light–matter interactions. With the experimental …
A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn
T Lu - The Journal of Chemical Physics, 2024 - pubs.aip.org
Analysis of electron wavefunction is a key component of quantum chemistry investigations
and is indispensable for the practical research of many chemical problems. After more than …
and is indispensable for the practical research of many chemical problems. After more than …
Simple, efficient, and universal energy decomposition analysis method based on dispersion-corrected density functional theory
T Lu, Q Chen - The Journal of Physical Chemistry A, 2023 - ACS Publications
Energy decomposition analysis (EDA) is an important class of methods to explore the nature
of interaction between fragments in a chemical system. It can decompose the interaction …
of interaction between fragments in a chemical system. It can decompose the interaction …
Unbiasing fermionic quantum Monte Carlo with a quantum computer
Interacting many-electron problems pose some of the greatest computational challenges in
science, with essential applications across many fields. The solutions to these problems will …
science, with essential applications across many fields. The solutions to these problems will …
Reversible spin-optical interface in luminescent organic radicals
Molecules present a versatile platform for quantum information science, and are candidates
for sensing and computation applications,. Robust spin-optical interfaces are key to …
for sensing and computation applications,. Robust spin-optical interfaces are key to …
Revisiting the performance of time-dependent density functional theory for electronic excitations: Assessment of 43 popular and recently developed functionals from …
In this paper, the performance of more than 40 popular or recently developed density
functionals is assessed for the calculation of 463 vertical excitation energies against the …
functionals is assessed for the calculation of 463 vertical excitation energies against the …
Improving results by improving densities: Density-corrected density functional theory
Density functional theory (DFT) calculations have become widespread in both chemistry and
materials, because they usually provide useful accuracy at much lower computational cost …
materials, because they usually provide useful accuracy at much lower computational cost …
Spin–phonon coupling and magnetic relaxation in single-molecule magnets
Electron–phonon coupling is important in many physical phenomena, eg photosynthesis,
catalysis and quantum information processing, but its impacts are difficult to grasp on the …
catalysis and quantum information processing, but its impacts are difficult to grasp on the …
FCclasses3: Vibrationally‐resolved spectra simulated at the edge of the harmonic approximation
We introduce FCclasses3, a code to carry out vibronic simulations of electronic spectra and
nonradiative rates, based on the harmonic approximation. Key new features are …
nonradiative rates, based on the harmonic approximation. Key new features are …