[HTML][HTML] Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
This article summarizes technical advances contained in the fifth major release of the Q-
Chem quantum chemistry program package, covering developments since 2015. A …
Chem quantum chemistry program package, covering developments since 2015. A …
[HTML][HTML] TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations
TURBOMOLE is a collaborative, multi-national software development project aiming to
provide highly efficient and stable computational tools for quantum chemical simulations of …
provide highly efficient and stable computational tools for quantum chemical simulations of …
Coupled-cluster techniques for computational chemistry: The CFOUR program package
An up-to-date overview of the CFOUR program system is given. After providing a brief
outline of the evolution of the program since its inception in 1989, a comprehensive …
outline of the evolution of the program since its inception in 1989, a comprehensive …
Observation of the fastest chemical processes in the radiolysis of water
Elementary processes associated with ionization of liquid water provide a framework for
understanding radiation-matter interactions in chemistry and biology. Although numerous …
understanding radiation-matter interactions in chemistry and biology. Although numerous …
The ezSpectra suite: An easy‐to‐use toolkit for spectroscopy modeling
A molecule's spectrum encodes information about its structure and electronic properties. It is
a unique fingerprint that can serve as a molecular ID. Quantum chemistry calculations …
a unique fingerprint that can serve as a molecular ID. Quantum chemistry calculations …
Progress and prospects in nonlinear extreme-ultraviolet and X-ray optics and spectroscopy
Free-electron lasers and high-harmonic-generation table-top systems are new sources of
extreme-ultraviolet to hard X-ray photons, providing ultrashort pulses that are intense …
extreme-ultraviolet to hard X-ray photons, providing ultrashort pulses that are intense …
Modeling of the spectroscopy of core electrons with density functional theory
NA Besley - Wiley Interdisciplinary Reviews: Computational …, 2021 - Wiley Online Library
The availability of X‐ray light sources with increased resolution and intensity has provided a
foundation for increasingly sophisticated experimental studies exploiting the spectroscopy of …
foundation for increasingly sophisticated experimental studies exploiting the spectroscopy of …
Density functional theory based methods for the calculation of X-ray spectroscopy
NA Besley - Accounts of Chemical Research, 2020 - ACS Publications
Conspectus The availability of new light sources combined with the realization of the unique
capabilities of spectroscopy in the X-ray region has driven tremendous advances in the field …
capabilities of spectroscopy in the X-ray region has driven tremendous advances in the field …
Molecular chirality and its monitoring by ultrafast x-ray pulses
Major advances in X-ray sources including the development of circularly polarized and
orbital angular momentum pulses make it possible to probe matter chirality at …
orbital angular momentum pulses make it possible to probe matter chirality at …
Quantum self-consistent equation-of-motion method for computing molecular excitation energies, ionization potentials, and electron affinities on a quantum computer
Near-term quantum computers are expected to facilitate material and chemical research
through accurate molecular simulations. Several developments have already shown that …
through accurate molecular simulations. Several developments have already shown that …