A Δ-learning strategy for interpretation of spectroscopic observables

Tracking C–H activation with orbital resolution

(2023) Raphael M. Jay et al.   SCIENCE

Accurate, affordable, and generalizable machine learning simulations of transition metal x-ray absorption spectra using the XANESNET deep neural network

(2022) C. D. Rankine et al.   JOURNAL OF CHEMICAL PHYSICS

Software update: The ORCA program system—Version 5.0

(2022) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Informing geometric deep learning with electronic interactions to accelerate quantum chemistry

(2022) Zhuoran Qiao et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

A deep neural network for valence-to-core X-ray emission spectroscopy

(2022) T. J. Penfold et al.   MOLECULAR PHYSICS

Progress in the Theory of X-ray Spectroscopy: From Quantum Chemistry to Machine Learning and Ultrafast Dynamics

(2021) C. D. Rankine et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Accurate and Efficient Computation of Optical Absorption Spectra of Molecular Crystals: The Case of the Polymorphs of ROY

(2021) Joseph C. A. Prentice et al.   Journal of Chemical Theory and Computation

On the analysis of X-ray absorption spectra for polyoxometallates

(2021) E. Falbo et al.   CHEMICAL PHYSICS LETTERS

A Deep Neural Network for the Rapid Prediction of X-ray Absorption Spectra

(2020) C. D. Rankine et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Machine-Learning X-Ray Absorption Spectra to Quantitative Accuracy

(2020) Matthew R. Carbone et al.   PHYSICAL REVIEW LETTERS

OrbNet: Deep learning for quantum chemistry using symmetry-adapted atomic-orbital features

(2020) Zhuoran Qiao et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum chemical accuracy from density functional approximations via machine learning

(2020) Mihail Bogojeski et al.   Nature Communications

Comparison of multireference ab initio wavefunction methodologies for X-ray absorption edges: A case study on [Fe(II/III)Cl4]2–/1– molecules

(2019) Dimitrios Maganas et al.   JOURNAL OF CHEMICAL PHYSICS

Is There a Negative Thermal Expansion in Supported Metal Nanoparticles?: An In-Situ X-ray Absorption Study Coupled with Neural Network Analysis

(2019) Janis Timoshenko et al.   Journal of Physical Chemistry C

PyFitit: The software for quantitative analysis of XANES spectra using machine-learning algorithms

(2019) A. Martini et al.   COMPUTER PHYSICS COMMUNICATIONS

wACSF—Weighted atom-centered symmetry functions as descriptors in machine learning potentials

(2018) M. Gastegger et al.   JOURNAL OF CHEMICAL PHYSICS

Ultrafast X-Ray Spectroscopy of Conical Intersections

(2018) Simon P. Neville et al.   PHYSICAL REVIEW LETTERS

Subnanometer Substructures in Nanoassemblies Formed from Clusters under a Reactive Atmosphere Revealed Using Machine Learning

(2018) Janis Timoshenko et al.   Journal of Physical Chemistry C

Supervised Machine-Learning-Based Determination of Three-Dimensional Structure of Metallic Nanoparticles

(2017) Janis Timoshenko et al.   Journal of Physical Chemistry Letters

The atomic simulation environment—a Python library for working with atoms

(2017) Ask Hjorth Larsen et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Simulations of iron K pre-edge X-ray absorption spectra using the restricted active space method

(2016) Meiyuan Guo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach

(2015) Raghunathan Ramakrishnan et al.   Journal of Chemical Theory and Computation

Probing wavepacket dynamics using ultrafast x-ray spectroscopy

(2015) G Capano et al.   JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS

Orbital-specific mapping of the ligand exchange dynamics of Fe(CO)5 in solution

(2015) Ph. Wernet et al.   NATURE

Deep learning

(2015) Yann LeCun et al.   NATURE

Restricted active space calculations of L-edge X-ray absorption spectra: From molecular orbitals to multiplet states

(2014) Rahul V. Pinjari et al.   JOURNAL OF CHEMICAL PHYSICS

A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: Application to transition metal L-edge X-ray absorption spectroscopy

(2013) Michael Roemelt et al.   JOURNAL OF CHEMICAL PHYSICS

Excited States of Large Open-Shell Molecules: An Efficient, General, and Spin-Adapted Approach Based on a Restricted Open-Shell Ground State Wave function

(2013) Michael Roemelt et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Relativistic Douglas-Kroll-Hess theory

(2011) Markus Reiher   Wiley Interdisciplinary Reviews-Computational Molecular Science

Calibration of Scalar Relativistic Density Functional Theory for the Calculation of Sulfur K-Edge X-ray Absorption Spectra

(2010) Serena DeBeer George et al.   INORGANIC CHEMISTRY

Probing Valence Orbital Composition with Iron Kβ X-ray Emission Spectroscopy

(2010) Nicole Lee et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Time-dependent density functional calculations of ligand K-edge X-ray absorption spectra

(2007) Serena DeBeer George et al.   INORGANICA CHIMICA ACTA