[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] Perspective on integrating machine learning into computational chemistry and materials science
Machine learning (ML) methods are being used in almost every conceivable area of
electronic structure theory and molecular simulation. In particular, ML has become firmly …
electronic structure theory and molecular simulation. In particular, ML has become firmly …
Theory+ AI/ML for microscopy and spectroscopy: Challenges and opportunities
Advances in instrumentation for experimental characterization of materials such as
microscopy and spectroscopy have led to an explosion in information available on materials …
microscopy and spectroscopy have led to an explosion in information available on materials …
[HTML][HTML] Understanding X-ray absorption in liquid water using triple excitations in multilevel coupled cluster theory
X-ray absorption (XA) spectroscopy is an essential experimental tool to investigate the local
structure of liquid water. Interpretation of the experiment poses a significant challenge and …
structure of liquid water. Interpretation of the experiment poses a significant challenge and …
Bridging the gap between the X-ray absorption spectroscopy and the computational catalysis communities in heterogeneous catalysis: a perspective on the current …
X-ray absorption spectroscopy (XAS)[extended X-ray absorption fine structure (EXAFS) and
X-ray absorption near-edge structure (XANES)] is a key technique within the heterogeneous …
X-ray absorption near-edge structure (XANES)] is a key technique within the heterogeneous …
Electron-affinity time-dependent density functional theory: Formalism and applications to core-excited states
K Carter-Fenk, LA Cunha… - The Journal of …, 2022 - ACS Publications
The lack of particle–hole attraction and orbital relaxation within time-dependent density
functional theory (TDDFT) lead to extreme errors in the prediction of K-edge X-ray …
functional theory (TDDFT) lead to extreme errors in the prediction of K-edge X-ray …
Relativistic EOM-CCSD for Core-Excited and Core-Ionized State Energies Based on the Four-Component Dirac–Coulomb (− Gaunt) Hamiltonian
We report an implementation of the core–valence separation approach to the four-
component relativistic Hamiltonian-based equation-of-motion coupled-cluster with singles …
component relativistic Hamiltonian-based equation-of-motion coupled-cluster with singles …
On the choice of reference orbitals for linear-response calculations of solution-phase K-edge X-ray absorption spectra
K Carter-Fenk, M Head-Gordon - Physical Chemistry Chemical Physics, 2022 - pubs.rsc.org
The simplest response theory methods for computing vertical excitation spectra in
condensed-phase are configuration interaction with single excitations (CIS) and linear …
condensed-phase are configuration interaction with single excitations (CIS) and linear …
Accurate, affordable, and generalizable machine learning simulations of transition metal x-ray absorption spectra using the XANESNET deep neural network
CD Rankine, TJ Penfold - The Journal of Chemical Physics, 2022 - pubs.aip.org
The affordable, accurate, and generalizable prediction of spectroscopic observables plays a
key role in the analysis of increasingly complex experiments. In this article, we develop and …
key role in the analysis of increasingly complex experiments. In this article, we develop and …
Unsupervised machine learning for unbiased chemical classification in X-ray absorption spectroscopy and X-ray emission spectroscopy
We report a comprehensive computational study of unsupervised machine learning for
extraction of chemically relevant information in X-ray absorption near edge structure …
extraction of chemically relevant information in X-ray absorption near edge structure …