Increasing the applicability of density functional theory. V. X-ray absorption spectra with ionization potential corrected exchange and correlation potentials

VUV and soft x-ray ionization of a plant volatile: Vanillin (C8H8O3)

(2016) A. Moreno Betancourt et al.   JOURNAL OF CHEMICAL PHYSICS

Kohn–Sham calculations of NMR shifts for paramagnetic 3d metal complexes: protocols, delocalization error, and the curious amide proton shifts of a high-spin iron(ii) macrocycle complex

(2016) Bob Martin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Probing CuI in homogeneous catalysis using high-energy-resolution fluorescence-detected X-ray absorption spectroscopy

(2015) Richard C. Walroth et al.   CHEMICAL COMMUNICATIONS

Fermi orbital self-interaction corrected electronic structure of molecules beyond local density approximation

(2015) T. Hahn et al.   JOURNAL OF CHEMICAL PHYSICS

Fermi orbital derivatives in self-interaction corrected density functional theory: Applications to closed shell atoms

(2015) Mark R. Pederson   JOURNAL OF CHEMICAL PHYSICS

Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V

(2015) Narbe Mardirossian et al.   JOURNAL OF CHEMICAL PHYSICS

Calculating High Energy Charge Transfer States Using Optimally Tuned Range-Separated Hybrid Functionals

(2015) Arun K. Manna et al.   Journal of Chemical Theory and Computation

Fractional Electron Loss in Approximate DFT and Hartree–Fock Theory

(2015) Michael J. G. Peach et al.   Journal of Chemical Theory and Computation

Predicting Near Edge X-ray Absorption Spectra with the Spin-Free Exact-Two-Component Hamiltonian and Orthogonality Constrained Density Functional Theory

(2015) Prakash Verma et al.   Journal of Chemical Theory and Computation

X-ray Absorption in Insulators with Non-Hermitian Real-Time Time-Dependent Density Functional Theory

(2015) Ranelka G. Fernando et al.   Journal of Chemical Theory and Computation

Charge-Transfer Versus Charge-Transfer-Like Excitations Revisited

(2015) Barry Moore et al.   Journal of Chemical Theory and Computation

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

Intermediate coupling for core-level excited states: Consequences for X-Ray absorption spectroscopy

(2015) Paul S. Bagus et al.   JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA

Stochastic Optimally Tuned Range-Separated Hybrid Density Functional Theory

(2015) Daniel Neuhauser et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Covalency in Lanthanides. An X-ray Absorption Spectroscopy and Density Functional Theory Study of LnCl6x– (x = 3, 2)

(2015) Matthias W. Löble et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

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

Density functional theory: Its origins, rise to prominence, and future

(2015) R. O. Jones   REVIEWS OF MODERN PHYSICS

Delocalization Error and “Functional Tuning” in Kohn–Sham Calculations of Molecular Properties

(2014) Jochen Autschbach et al.   ACCOUNTS OF CHEMICAL RESEARCH

On the oxidation state of ‘Fe’ in LaFe 1−x Ni x O 3

(2014) M. Idrees et al.   CHEMICAL PHYSICS LETTERS

Recent experimental and theoretical developments in time-resolved X-ray spectroscopies

(2014) C.J. Milne et al.   COORDINATION CHEMISTRY REVIEWS

Increasing the applicability of density functional theory. IV. Consequences of ionization-potential improved exchange-correlation potentials

(2014) Prakash Verma et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: Fifty years of density-functional theory in chemical physics

(2014) Axel D. Becke   JOURNAL OF CHEMICAL PHYSICS

Intermediate Hamiltonian Fock Space Multireference Coupled Cluster Approach to Core Excitation Spectra

(2014) Achintya Kumar Dutta et al.   Journal of Chemical Theory and Computation

Electronic Band Shapes Calculated with Optimally Tuned Range-Separated Hybrid Functionals

(2014) Barry Moore et al.   Journal of Chemical Theory and Computation

Can Short- and Middle-Range Hybrids Describe the Hyperpolarizabilities of Long-Range Charge-Transfer Compounds?

(2014) Alejandro J. Garza et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Simultaneous Determination of Structures, Vibrations, and Frontier Orbital Energies from a Self-Consistent Range-Separated Hybrid Functional

(2014) Isaac Tamblyn et al.   Journal of Physical Chemistry Letters

The derivative discontinuity of the exchange–correlation functional

(2014) Paula Mori-Sánchez et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Assessment of Tuning Methods for Enforcing Approximate Energy Linearity in Range-Separated Hybrid Functionals

(2013) Jonathan D. Gledhill et al.   Journal of Chemical Theory and Computation

A Tuned LRC-DFT Design of Ambipolar Diketopyrrolopyrrole-Containing Quinoidal Molecules Interesting for Molecular Electronics

(2013) Gregorio García et al.   Journal of Chemical Theory and Computation

Relativistic Density Functional Calculations of Hyperfine Coupling with Variational versus Perturbational Treatment of Spin–Orbit Coupling

(2013) Prakash Verma et al.   Journal of Chemical Theory and Computation

Electronic structure effects in catalysis probed by X-ray and electron spectroscopy

(2013) Sarp Kaya et al.   JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA

Key electronic states in lithium battery materials probed by soft X-ray spectroscopy

(2013) Wanli Yang et al.   JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA

Orthogonality Constrained Density Functional Theory for Electronic Excited States

(2013) Francesco A. Evangelista et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

A study of the ionisation and excitation energies of core electrons using a unitary group adapted state universal approach

(2013) Sangita Sen 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

Progress in Time-Dependent Density-Functional Theory

(2012) M.E. Casida et al.   Annual Review of Physical Chemistry

Equation of motion coupled cluster theory calculations of the X-ray emission spectroscopy of water

(2012) Nicholas A. Besley   CHEMICAL PHYSICS LETTERS

Infinite order relaxation effects for core ionization energies with a variational coupled cluster ansatz

(2012) Thomas J. Watson et al.   CHEMICAL PHYSICS LETTERS

Increasing the applicability of density functional theory. III. Do consistent Kohn-Sham density functional methods exist?

(2012) Prakash Verma et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Application of state-specific multireference coupled cluster methods to core-level excitations

(2012) Jiří Brabec et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmarking the performance of time-dependent density functional methods

(2012) Sarom S. Leang et al.   JOURNAL OF CHEMICAL PHYSICS

Increasing the applicability of density functional theory. II. Correlation potentials from the random phase approximation and beyond

(2012) Prakash Verma et al.   JOURNAL OF CHEMICAL PHYSICS

Core and valence excitations in resonant X-ray spectroscopy using restricted excitation window time-dependent density functional theory

(2012) Yu Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

Linear-Response and Real-Time Time-Dependent Density Functional Theory Studies of Core-Level Near-Edge X-Ray Absorption

(2012) K. Lopata et al.   Journal of Chemical Theory and Computation

Variational versus Perturbational Treatment of Spin–Orbit Coupling in Relativistic Density Functional Calculations of Electronic g Factors: Effects from Spin-Polarization and Exact Exchange

(2012) Prakash Verma et al.   Journal of Chemical Theory and Computation

Between photocatalysis and photosynthesis: Synchrotron spectroscopy methods on molecules and materials for solar hydrogen generation

(2012) Debajeet K. Bora et al.   JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA

Design of solar cell materials via soft X-ray spectroscopy

(2012) F.J. Himpsel et al.   JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA

Does a Molecule-Specific Density Functional Give an Accurate Electron Density? The Challenging Case of the CuCl Electric Field Gradient

(2012) Monika Srebro et al.   Journal of Physical Chemistry Letters

Curvature and Frontier Orbital Energies in Density Functional Theory

(2012) Tamar Stein et al.   Journal of Physical Chemistry Letters

Multiple scattering theory for non-local and multichannel potentials

(2012) Calogero R Natoli et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

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

(2012) Sonia Coriani et al.   PHYSICAL REVIEW A

Electronic structure of GaInN semiconductors investigated by x-ray absorption spectroscopy

(2011) Q. X. Guo et al.   APPLIED PHYSICS LETTERS

Increasing the applicability of DFT I: Non-variational correlation corrections from Hartree–Fock DFT for predicting transition states

(2011) Prakash Verma et al.   CHEMICAL PHYSICS LETTERS

Challenges for Density Functional Theory

(2011) Aron J. Cohen et al.   CHEMICAL REVIEWS

Communication: Tailoring the optical gap in light-harvesting molecules

(2011) A. Karolewski et al.   JOURNAL OF CHEMICAL PHYSICS

Tuned Range-Separated Time-Dependent Density Functional Theory Applied to Optical Rotation

(2011) Monika Srebro et al.   Journal of Chemical Theory and Computation

Fundamental and excitation gaps in molecules of relevance for organic photovoltaics from an optimally tuned range-separated hybrid functional

(2011) Sivan Refaely-Abramson et al.   PHYSICAL REVIEW B

An introduction to X-ray absorption spectroscopy and its in situ application to organometallic compounds and homogeneous catalysts

(2011) Ryan C. Nelson et al.   Catalysis Science & Technology

Coupled-cluster theory and its equation-of-motion extensions

(2011) Rodney J. Bartlett   Wiley Interdisciplinary Reviews-Computational Molecular Science

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

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

Refinement of DNA Structures through Near-Edge X-ray Absorption Fine Structure Analysis: Applications on Guanine and Cytosine Nucleobases, Nucleosides, and Nucleotides

(2010) Weijie Hua et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ab initioDFT and its role in electronic structure theory

(2010) Rodney J. Bartlett   MOLECULAR PHYSICS

First-principles calculations of X-ray absorption spectra at the K-edge of 3d transition metals: an electronic structure analysis of the pre-edge

(2010) Delphine Cabaret 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

Towards an exact correlated orbital theory for electrons

(2009) Rodney J. Bartlett   CHEMICAL PHYSICS LETTERS

Charge-Transfer Excitations and Time-Dependent Density Functional Theory: Problems and Some Proposed Solutions

(2009) Jochen Autschbach   CHEMPHYSCHEM

Electronic structure of aromatic amino acids studied by soft x-ray spectroscopy

(2009) Wenhua Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

“Mindless” DFT Benchmarking

(2009) Martin Korth et al.   Journal of Chemical Theory and Computation

Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules

(2009) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

Probing the Orientation and Conformation of α-Helix and β-Strand Model Peptides on Self-Assembled Monolayers Using Sum Frequency Generation and NEXAFS Spectroscopy

(2009) Tobias Weidner et al.   LANGMUIR

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

XPS and NEXAFS studies of aliphatic and aromatic amine species on functionalized surfaces

(2009) Nora Graf et al.   SURFACE SCIENCE

Calculation of near-edge X-ray absorption fine structure with the CIS(D) method

(2008) Frans A. Asmuruf et al.   CHEMICAL PHYSICS LETTERS

Effect of the nonlocal exchange on the performance of the orbital-dependent correlation functionals from second-order perturbation theory

(2008) Igor V. Schweigert et al.   JOURNAL OF CHEMICAL PHYSICS

Core-excitation energy calculations with a long-range corrected hybrid exchange-correlation functional including a short-range Gaussian attenuation (LCgau-BOP)

(2008) Jong-Won Song et al.   JOURNAL OF CHEMICAL PHYSICS

Core Level Study of Alanine and Threonine

(2008) Vitaliy Feyer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

X-ray Absorption Spectroscopy of the Nucleotide Bases at the Carbon, Nitrogen, and Oxygen K-Edges

(2008) Yan Zubavichus et al.   JOURNAL OF PHYSICAL CHEMISTRY B

NEXAFS microscopy and resonant scattering: Composition and orientation probed in real and reciprocal space

(2007) Harald Ade et al.   POLYMER