Ultrafast X-ray Spectroscopy of Intersystem Crossing in Hexafluoroacetylacetone: Chromophore Photophysics and Spectral Changes in the Face of Electron-Withdrawing Groups

Computing x-ray absorption spectra from linear-response particles atop optimized holes

(2022) Diptarka Hait et al.   JOURNAL OF CHEMICAL PHYSICS

Revisiting the Performance of Time-Dependent Density Functional Theory for Electronic Excitations: Assessment of 43 Popular and Recently Developed Functionals from Rungs One to Four

(2022) Jiashu Liang et al.   Journal of Chemical Theory and Computation

Orbital Optimized Density Functional Theory for Electronic Excited States

(2021) Diptarka Hait et al.   Journal of Physical Chemistry Letters

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

(2021) Evgeny Epifanovsky et al.   JOURNAL OF CHEMICAL PHYSICS

X-ray transient absorption reveals the 1Au (nπ*) state of pyrazine in electronic relaxation

(2021) Valeriu Scutelnic et al.   Nature Communications

Excited State Orbital Optimization via Minimizing the Square of the Gradient: General Approach and Application to Singly and Doubly Excited States via Density Functional Theory

(2020) Diptarka Hait et al.   Journal of Chemical Theory and Computation

Highly Accurate Prediction of Core Spectra of Molecules at Density Functional Theory Cost: Attaining Sub-electronvolt Error from a Restricted Open-Shell Kohn–Sham Approach

(2020) Diptarka Hait et al.   Journal of Physical Chemistry Letters

High efficiency ultrafast water-window harmonic generation for single-shot soft X-ray spectroscopy

(2020) Yuxi Fu et al.   Communications Physics

Accurate prediction of core-level spectra of radicals at density functional theory cost via square gradient minimization and recoupling of mixed configurations

(2020) Diptarka Hait et al.   JOURNAL OF CHEMICAL PHYSICS

Source noise suppression in attosecond transient absorption spectroscopy by edge-pixel referencing

(2020) Romain Géneaux et al.   OPTICS EXPRESS

To Boldly Look Where No One Has Looked Before: Identifying the Primary Photoproducts of Acetylacetone

(2019) Ivan Antonov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Spin adapted implementation of EOM-CCSD for triplet excited states: Probing intersystem crossings of acetylacetone at the carbon and oxygen K-edges

(2019) Rasmus Faber et al.   JOURNAL OF CHEMICAL PHYSICS

Simple Models for Difficult Electronic Excitations

(2018) Giuseppe M. J. Barca et al.   Journal of Chemical Theory and Computation

Impact of Mono-Fluorination on the Photophysics of the Flavin Chromophore

(2018) Anna Reiffers et al.   PHOTOCHEMISTRY AND PHOTOBIOLOGY

Acetylacetone photodynamics at a seeded free-electron laser

(2018) R. J. Squibb et al.   Nature Communications

Electron Withdrawing Effects in the Photodissociation of CH2ICl to Form CH2Cl Radical, Simultaneously Viewed Through the Carbon K and Chlorine L2,3 X-ray Edges

(2018) Zheyue Yang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Probing Basis Set Requirements for Calculating Core Ionization and Core Excitation Spectroscopy by the Δ Self-Consistent-Field Approach

(2018) Maximilien A. Ambroise et al.   Journal of Chemical Theory and Computation

Effects of acetylacetone on the photoconversion of pharmaceuticals in natural and pure waters

(2017) Guoyang Zhang et al.   ENVIRONMENTAL POLLUTION

Ultrafast Intersystem Crossing in Acetylacetone via Femtosecond X-ray Transient Absorption at the Carbon K-Edge

(2017) Aditi Bhattacherjee et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Femtosecond x-ray spectroscopy of an electrocyclic ring-opening reaction

(2017) Andrew R. Attar et al.   SCIENCE

Time-resolved x-ray absorption spectroscopy with a water window high-harmonic source

(2017) Yoann Pertot et al.   SCIENCE

Probing ultrafast ππ*/nπ* internal conversion in organic chromophores via K-edge resonant absorption

(2017) T. J. A. Wolf et al.   Nature Communications

Fluorine atom influence on intramolecular hydrogen bonding, isomerization and methyl group rotation in fluorinated acetylacetones

(2016) Brett De Vries et al.   Computational and Theoretical Chemistry

From Roaming Atoms to Hopping Surfaces: Mapping Out Global Reaction Routes in Photochemistry

(2015) Satoshi Maeda et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

Unifying General and Segmented Contracted Basis Sets. Segmented Polarization Consistent Basis Sets

(2014) Frank Jensen   Journal of Chemical Theory and Computation

Efficient blue organic light-emitting diodes employing thermally activated delayed fluorescence

(2014) Qisheng Zhang et al.   Nature Photonics

Excitation energies and Stokes shifts from a restricted open-shell Kohn-Sham approach

(2013) Tim Kowalczyk et al.   JOURNAL OF CHEMICAL PHYSICS

Photochemistry of UV-Excited Trifluoroacetylacetone and Hexafluoroacetylacetone I: Infrared Spectra of Fluorinated Methylfuranones Formed by HF Photoelimination

(2012) Karen J. Muyskens et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Capturing Ultrafast Quantum Dynamics with Femtosecond and Attosecond X-ray Core-Level Absorption Spectroscopy

(2012) Zhi-Heng Loh et al.   Journal of Physical Chemistry Letters

Highly efficient organic light-emitting diodes from delayed fluorescence

(2012) Hiroki Uoyama et al.   NATURE

Nonadiabatic Molecular Dynamics Study of thecis–transPhotoisomerization of Azobenzene Excited to theS1State

(2011) Marek Pederzoli et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Electronic Structure and Proton Transfer in Ground-State Hexafluoroacetylacetone

(2010) Chandrima Chatterjee et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ultraviolet filters

(2010) Nadim A. Shaath   PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES

Self-consistent-field calculations of core excited states

(2009) Nicholas A. Besley et al.   JOURNAL OF CHEMICAL PHYSICS

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS