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

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

PSIXAS : A Psi4 plugin for efficient simulations of X‐ray absorption spectra based on the transition‐potential and Δ‐Kohn–Sham method

(2020) Christopher Ehlert et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

X-Ray Absorption Spectrum of the N2+ Molecular Ion

(2020) R. Lindblad et al.   PHYSICAL REVIEW LETTERS

Density Functional Theory Based Methods for the Calculation of X-ray Spectroscopy

(2020) Nicholas A. Besley   ACCOUNTS OF CHEMICAL RESEARCH

Bimetallic Mechanism for Alkyne Cyclotrimerization with a Two-Coordinate Fe Precatalyst

(2020) Ryan J. Witzke et al.   ACS Catalysis

Equation-of-Motion Coupled-Cluster Theory to Model L-Edge X-ray Absorption and Photoelectron Spectra

(2020) Marta L. Vidal et al.   Journal of Physical Chemistry Letters

Tracing the 267 nm-Induced Radical Formation in Dimethyl Disulfide Using Time-Resolved X-ray Absorption Spectroscopy

(2019) Kirsten Schnorr et al.   Journal of Physical Chemistry Letters

Well-behaved versus ill-behaved density functionals for single bond dissociation: Separating success from disaster functional by functional for stretched H2

(2019) Diptarka Hait et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient simulation of near-edge x-ray absorption fine structure (NEXAFS) in density-functional theory: Comparison of core-level constraining approaches

(2019) Georg S. Michelitsch et al.   JOURNAL OF CHEMICAL PHYSICS

New and Efficient Equation-of-Motion Coupled-Cluster Framework for Core-Excited and Core-Ionized States

(2019) Marta L. Vidal et al.   Journal of Chemical Theory and Computation

Non-Orthogonal Configuration Interaction with Single Substitutions for Core-Excited States: An Extension to Doublet Radicals

(2019) Katherine J. Oosterbaan et al.   Journal of Chemical Theory and Computation

Time-resolved near-edge X-ray absorption fine structure of pyrazine from electronic structure and nuclear wave packet dynamics simulations

(2019) Shota Tsuru et al.   JOURNAL OF CHEMICAL PHYSICS

Coupled cluster study of the x-ray absorption spectra of formaldehyde derivatives at the oxygen, carbon, and fluorine K-edges

(2019) Federica Frati et al.   JOURNAL OF CHEMICAL PHYSICS

Simulating X-ray Spectroscopies and Calculating Core-Excited States of Molecules

(2018) Patrick Norman et al.   CHEMICAL REVIEWS

Experimental validation of calculated atomic charges in ionic liquids

(2018) Richard M. Fogarty 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

Ab Initio Wave Function-Based Determination of Element Specific Shifts for the Efficient Calculation of X-ray Absorption Spectra of Main Group Elements and First Row Transition Metals

(2018) Agisilaos Chantzis et al.   Journal of Chemical Theory and Computation

Characterisation of the electronic structure of galvinoxyl free radical by variable energy UPS, XPS and NEXAFS spectroscopy

(2018) Ivan Ljubić et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states

(2018) Katherine J. Oosterbaan et al.   JOURNAL OF CHEMICAL PHYSICS

Photoinduced Heterocyclic Ring Opening of Furfural: Distinct Open-Chain Product Identification by Ultrafast X-ray Transient Absorption Spectroscopy

(2018) Aditi Bhattacherjee et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Resonance-stabilized hydrocarbon-radical chain reactions may explain soot inception and growth

(2018) K. O. Johansson et al.   SCIENCE

Ultrafast X-ray Transient Absorption Spectroscopy of Gas-Phase Photochemical Reactions: A New Universal Probe of Photoinduced Molecular Dynamics

(2018) Aditi Bhattacherjee et al.   ACCOUNTS OF CHEMICAL RESEARCH

Delocalization Errors in Density Functional Theory Are Essentially Quadratic in Fractional Occupation Number

(2018) Diptarka Hait et al.   Journal of Physical Chemistry Letters

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

(2017) Andrew R. Attar et al.   SCIENCE

Relativistic corrections for single- and double-core excitation at the K- and L-edges from Li to Kr

(2017) Osamu Takahashi   Computational and Theoretical Chemistry

Molecular response properties in equation of motion coupled cluster theory: A time-dependent perspective

(2016) Sonia Coriani et al.   JOURNAL OF CHEMICAL PHYSICS

Physical Properties, Exciton Analysis, and Visualization of Core-Excited States: An Intermediate State Representation Approach

(2016) Jan Wenzel et al.   Journal of Chemical Theory and Computation

Near-Edge X-ray Absorption Fine Structure within Multilevel Coupled Cluster Theory

(2016) Rolf H. Myhre et al.   Journal of Chemical Theory and Computation

Prediction of Excited-State Energies and Singlet–Triplet Gaps of Charge-Transfer States Using a Restricted Open-Shell Kohn–Sham Approach

(2016) Diptarka Hait et al.   Journal of Chemical Theory and Computation

An experimental NEXAFS and computational TDDFT and ΔDFT study of the gas-phase core excitation spectra of nitroxide free radical TEMPO and its analogues

(2016) Ivan Ljubić et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Analysis and comparison of CVS-ADC approaches up to third order for the calculation of core-excited states

(2015) Jan Wenzel et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework

(2015) Sonia Coriani et al.   JOURNAL OF CHEMICAL PHYSICS

Energy-Specific Equation-of-Motion Coupled-Cluster Methods for High-Energy Excited States: Application to K-edge X-ray Absorption Spectroscopy

(2015) Bo Peng et al.   Journal of Chemical Theory and Computation

Calibration of Energy-Specific TDDFT for Modeling K-edge XAS Spectra of Light Elements

(2015) Patrick J. Lestrange et al.   Journal of Chemical Theory and Computation

Simulation of X-ray absorption spectra with orthogonality constrained density functional theory

(2015) Wallace D. Derricotte et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

Calculating X-ray Absorption Spectra of Open-Shell Molecules with the Unrestricted Algebraic-Diagrammatic Construction Scheme for the Polarization Propagator

(2014) Jan Wenzel et al.   Journal of Chemical Theory and Computation

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

(2014) Yihan Shao et al.   MOLECULAR PHYSICS

On the molecular mechanism of non-radiative decay of nitrobenzene and the unforeseen challenges this simple molecule holds for electronic structure theory

(2014) Jan-M. Mewes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

Investigating excited electronic states using the algebraic diagrammatic construction (ADC) approach of the polarisation propagator

(2013) Michael Wormit et al.   MOLECULAR PHYSICS

ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy

(2013) Narbe Mardirossian et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections

(2012) You-Sheng Lin et al.   Journal of Chemical Theory and Computation

The soft X-ray absorption spectrum of the allyl free radical

(2012) M. Alagia et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Coupled-cluster response theory for near-edge x-ray-absorption fine structure of atoms and molecules

(2012) Sonia Coriani et al.   PHYSICAL REVIEW A

Assessment of the ΔSCF density functional theory approach for electronic excitations in organic dyes

(2011) Tim Kowalczyk et al.   JOURNAL OF CHEMICAL PHYSICS

Møller-Plesset perturbation theory: from small molecule methods to methods for thousands of atoms

(2011) Dieter Cremer   Wiley Interdisciplinary Reviews-Computational Molecular Science

A theoretical study of the near edge X-ray absorption fine structure of amino acids and proteins

(2010) Matthew W. Buckley et al.   CHEMICAL PHYSICS LETTERS

Theoretical simulation of the spectroscopy and dynamics of a red copper protein

(2010) Nicholas A. Besley et al.   FARADAY DISCUSSIONS

Modelling the spectroscopy and dynamics of plastocyanin

(2010) David Robinson et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Time-dependent density functional theory calculations of the spectroscopy of core electrons

(2010) Nicholas A. Besley et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Hartree–Fock solutions as a quasidiabatic basis for nonorthogonal configuration interaction

(2009) Alex J. W. Thom et al.   JOURNAL OF CHEMICAL PHYSICS

The irradiation of ammonia ice studied by near edge x-ray absorption spectroscopy

(2009) Ph. Parent et al.   JOURNAL OF CHEMICAL PHYSICS

Self-consistent-field calculations of core excited states

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

Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals

(2009) Nicholas A. Besley et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space

(2008) Anna I. Krylov   Annual Review of Physical Chemistry

Excitation energies in density functional theory: An evaluation and a diagnostic test

(2008) Michael J. G. Peach et al.   JOURNAL OF CHEMICAL PHYSICS

Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM)†

(2008) Andrew T. B. Gilbert et al.   JOURNAL OF PHYSICAL CHEMISTRY A