The Kohn-Sham gap, the fundamental gap and the optical gap: the physical meaning of occupied and virtual Kohn-Sham orbital energies

scientific article published on 04 September 2013

The Kohn-Sham gap, the fundamental gap and the optical gap: the physical meaning of occupied and virtual Kohn-Sham orbital energies is …
instance of (P31):
scholarly articleQ13442814

External links are
P356DOI10.1039/C3CP52547C
P698PubMed publication ID24002107

P50authorRobert van MeerQ83976105
P2093author name stringE J Baerends
O V Gritsenko
P433issue39
P304page(s)16408-16425
P577publication date2013-09-04
P1433published inPhysical Chemistry Chemical PhysicsQ3018671
P1476titleThe Kohn-Sham gap, the fundamental gap and the optical gap: the physical meaning of occupied and virtual Kohn-Sham orbital energies
P478volume15

Reverse relations

cites work (P2860)
Q37733113Anisotropic charge distribution and anisotropic van der Waals radius leading to intriguing anisotropic noncovalent interactions
Q58058128Blue M2: an intermediate melanoidin studied via conceptual DFT
Q92209784CDFT-Based Reactivity Descriptors as a Useful MEDT Chemoinformatics Tool for the Study of the Virotoxin Family of Fungal Peptides
Q90080117Calculation of the Global and Local Conceptual DFT Indices for the Prediction of the Chemical Reactivity Properties of Papuamides A-F Marine Drugs
Q36358096Chemical basis for the recognition of trimethyllysine by epigenetic reader proteins.
Q92970011Chemical reactivity and bioactivity properties of the Phallotoxin family of fungal peptides based on Conceptual Peptidology and DFT study
Q92948930Computational Peptidology Assisted by Conceptual Density Functional Theory for the Study of Five New Antifungal Tripeptides
Q55451742Conceptual DFT Study of the Local Chemical Reactivity of the Colored BISARG Melanoidin and Its Protonated Derivative.
Q46857255DFT/TDDFT computational study of the structural, electronic and optical properties of rhodium (III) and iridium (III) complexes based on tris-picolinate bidentate ligands
Q64033992Designing Self-Assembled Rosettes: Why Ammeline is a Superior Building Block to Melamine
Q47139167Enhancing charge mobilities in organic semiconductors by selective fluorination: a design approach based on a quantum mechanical perspective.
Q90692140Fine Structural Tuning of Thieno[3,2- b] Pyrrole Donor for Designing Banana-Shaped Semiconductors Relevant to Organic Field Effect Transistors
Q37428979Low-Lying ππ* States of Heteroaromatic Molecules: A Challenge for Excited State Methods
Q90461579Mechanistic Chromatographic Column Characterization for the Analysis of Flavonoids Using Quantitative Structure-Retention Relationships Based on Density Functional Theory
Q58058148Molecular Reactivity and Absorption Properties of Melanoidin Blue-G1 through Conceptual DFT
Q92170678Oganesson Is a Semiconductor: On the Relativistic Band-Gap Narrowing in the Heaviest Noble-Gas Solids
Q92020326Optical Properties of Isolated and Covalent Organic Framework-Embedded Ruthenium Complexes
Q99616632Optical gap and fundamental gap of oligoynes and carbyne
Q90107866Performance of TDDFT Vertical Excitation Energies of Core-Substituted Naphthalene Diimides
Q92485968Photo-redox reactivity of titanium-oxo clusters: mechanistic insight into a two-electron intramolecular process, and structural characterisation of mixed-valent Ti(iii)/Ti(iv) products
Q47217360Probing structure, thermochemistry, electron affinity, and magnetic moment of thulium-doped silicon clusters TmSi n (n = 3-10) and their anions with density functional theory.
Q47270485Revealing the Chemistry between Band Gap and Binding Energy for Lead-/Tin-Based Trihalide Perovskite Solar Cell Semiconductors
Q46369235Stability and electronic properties of praseodymium-doped silicon clusters PrSin (n = 12-21).
Q90703062Structural and electronic properties of nanosize semiconductor HfSin0/-/2- (n = 6-16) material: a double-hybrid density functional theory investigation
Q92816529Study on Structural Evolution, Thermochemistry and Electron Affinity of Neutral, Mono- and Di-Anionic Zirconium-Doped Silicon Clusters ZrSin0/-/2- (n = 6-16)
Q91639433The Electron Affinity as the Highest Occupied Anion Orbital Energy with a Sufficiently Accurate Approximation of the Exact Kohn-Sham Potential
Q92243013The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy
Q34508508The activation strain model and molecular orbital theory
Q64229877Theoretical Study of the Charge Transfer Exciton Binding Energy in Semiconductor Materials for Polymer:Fullerene-Based Bulk Heterojunction Solar Cells
Q36602484Understanding Chemical versus Electrostatic Shifts in X-ray Photoelectron Spectra of Organic Self-Assembled Monolayers

Search more.