Basis sets for the calculation of core-electron binding
energies

QR Code

Basis sets for the calculation of core-electron binding energies

Core-electron binding energies (CEBEs) computed within a !self-consistent field approach require large basis sets to achieve convergence with respect to the basis set limit. It is shown that supplementing a basis set with basis functions from the corresponding basis set for the element with the next...

Full description

Bibliographic Details
Main Authors:	Hanson-Heine, Magnus W.D., George, Michael W., Besley, Nicholas A.
Format:	Article
Published:	Elsevier 2018
Subjects:	Core electron binding energies basis set x-ray photoelectron spectroscopy density functional theory
Online Access:	https://eprints.nottingham.ac.uk/51136/

Similar Items

Assessment of basis sets for density functional theory based calculations of core electron spectroscopies
by: Fouda, Adam E.A., et al.
Published: (2017)

Density functional theory calculations of the non-resonant and resonant X-ray emission spectroscopy of carbon fullerenes and nanotubes
by: Hanson-Heine, Magnus W.D., et al.
Published: (2018)

The effect of basis set and exchange-correlation functional on time-dependent density functional theory calculations within the Tamm-Dancoff approximation of the X-ray emission spectroscopy of transition metal complexes
by: Roper, Ian P.E., et al.
Published: (2016)

Calculating excited state properties using Kohn-Sham density functional theory
by: Hanson-Heine, Magnus W.D., et al.
Published: (2013)

Calculating singlet excited states: comparison with fast time-resolved infrared spectroscopy of coumarins
by: Hanson-Heine, Magnus W.D., et al.
Published: (2015)

Ionization of pyridine: interplay of orbital relaxation and electron correlation
by: Trofimov, A.B., et al.
Published: (2017)

Core-Level Spectroscopy of Photoactive Materials
by: Hart, Jack
Published: (2023)

Quantum chemical calculations of X-ray emission spectroscopy
by: Wadey, J.D., et al.
Published: (2014)

X-ray photoelectron spectroscopy study of the passive films formed on thermally sprayed and wrought Inconel 625
by: Bakare, M.S., et al.
Published: (2010)

Kohn-Sham density functional theory calculations of non-resonant and resonant X-ray emission spectroscopy
by: Hanson-Heine, Magnus W.D., et al.
Published: (2017)

Assessment of time-dependent density functional theory with the restricted excitation space approximation for excited state calculations of large systems
by: Hanson-Heine, Magnus W.D., et al.
Published: (2018)

Core-substituted naphthalene diimides: influence of substituent conformation on strong visible absorption
by: Quinn, Samuel, et al.
Published: (2017)

Complex molecules on surfaces: in-situ electrospray deposition and photoelectron spectroscopy
by: Temperton, Robert H.
Published: (2017)

Practical approaches to simulating x-ray spectroscopy with quantum chemistry
by: Fouda, Adam Emad Ahmed
Published: (2020)

(3E)-3-(4-(Dimenthylamino)Phenyl)-1-(4-Hydroxyphenyl)Prop-2-En-1-One
by: Hasan, Aurangzeb, et al.
Published: (2010)

Effect of addition of whey protein isolate on spray-drying behavior of honey with maltodextrin as a carrier material
by: Shi, Q., et al.
Published: (2013)

Development and Testing of Down-the-Hole Deployabe X-Ray Florescence Spectrometer
by: Carter, Geoffrey, et al.
Published: (2010)

XPS of PEG-functionalised ionic liquids: towards chlorozincate-based systems
by: Dick, J.E.
Published: (2019)

Synchrotron radiation based studies of complex molecules on surfaces
by: Handrup, Karsten
Published: (2014)

The toll for Charon's boat in the face of longevity risk: An examination of Basis risk in Longevity bonds.
by: Tsikkouris, Antonis
Published: (2007)

Core outcome domains for early-phase clinical trials of sound-, psychology-, and pharmacology-based interventions to manage chronic subjective tinnitus in adults: the COMIT'ID study protocol for using a Delphi process and face-to-face meetings to establish consensus
by: Fackrell, Kathryn L., et al.
Published: (2017)

Which outcomes are reported in cellulitis trials?: results of a review of outcomes included in cellulitis trials and a patient priority setting survey
by: Smith, Emma, et al.
Published: (2017)

Groebner-basis solution of the three-dimensionalresection problem (P4P)
by: Awange, Joseph, et al.
Published: (2003)

4-Carbethoxy-1-[4-(N,N-dimethylamino)benzoyl]thiosemicarbazide
by: Bera, H., et al.
Published: (2010)

Functionalisation of Ti6Al4V components fabricated using selective laser melting with a bioactive compound
by: Vaithilingam, Jayasheelan, et al.
Published: (2015)

Groebner Basis in Geodesy and Geoinformatics
by: Awange, Joseph, et al.
Published: (2014)

Stereoselective Binding of Human Serum Albumin
by: Chuang, Victor, et al.
Published: (2006)

Probing the electronic and geometric structure of adsorbed porphyrins and fullerenes
by: Taylor, Simon
Published: (2016)

Probing the interaction of 1-octyl-3-methylimidazolium containing ionic liquids with small molecules
by: Gibson, Joshua Simon
Published: (2017)

A multi-technique surface study of the mercury(II) chalcogenide ion-selective electrode in saline media
by: De Marco, Roland, et al.
Published: (2003)

Inelastic neutron scattering study of binding of para-hydrogen in an ultra-microporous metal-organic framework
by: Yang, Sihai, et al.
Published: (2014)

Halogen-substituted ureas for anion binding: solid state and solution studies
by: Casula, Arianna, et al.
Published: (2017)

Swift Observations of MAXI J1659-152: A Compact Binary with a Black Hole Accretor
by: Kennea, J., et al.
Published: (2011)

The Swift capture of a long X-ray burst from XTE J1701-407
by: Linares, M., et al.
Published: (2009)

4-Amino-2,8-dimethyl-6H-pyrimido[1,2-a][1,3,5]triazin-6-one
by: Sachdeva, N., et al.
Published: (2010)

4,4-Dimethyl-3,4-dihydropyrido[2',3':3,4]pyrazolo[1,5-a ][1,3,5]triazin-2-amine ethanol monosolvate
by: Dolzhenko, Anton, et al.
Published: (2011)

2-Phenyl-7-(4-pyridylmethylamino)-1,2,4-triazolo[1,5-a][1,3,5]triazin-5(4H)-one
by: Dolzhenko, Anton, et al.
Published: (2011)

Automatic estimation of noise to signal powerspectrum ratio in wiener filtering technique for computed tomography images
by: Hussien, Mohamad Naeem
Published: (2013)

Associative versus dissociative binding of CO to 4d transition metal trimers: A density functional study
by: Addicoat, M., et al.
Published: (2008)

Recognition of unanchored polyubiquitin by natural and engineered ubiquitin-binding proteins
by: Scott, Daniel
Published: (2016)