Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals
Literature Information
Nicholas A. Besley, Michael J. G. Peach, David J. Tozer
We report calculations of core excitation energies and near-edge X-ray absorption fine structure (NEXAFS) spectra computed with time-dependent density functional theory (TDDFT). TDDFT with generalized gradient approximation and standard hybrid exchange–correlation functionals is known to underestimate core excitation energies. This failure is shown to be associated with the self-interaction error at short interelectronic distances. Short-range corrected hybrid functionals are shown to reduce the error in the computed core excitation energies for first and second row nuclei in a range of molecules to a level approaching that observed in more traditional excited states calculations in the ultraviolet region. NEXAFS spectra computed with the new functionals agree well with experiment and the pre-edge features in the NEXAFS spectra of plastocyanin are correctly predicted.
Related Literature
Growth dynamics and kinetics of monolayer and multilayer graphene on a 6H-SiC(0001) substrate
Siew Wai Poon, Wei Chen, Andrew T. S. Wee, Eng Soon Tok
DOI: 10.1039/B927452A
Adsorption-induced structural changes of gold cations from two- to three-dimensions
Yi-Lei Wang, Ya-Fan Zhao, Ai-Qin Wang, Tao Zhang, Jun Li
DOI: 10.1039/B921367H
Cyclohexane selective photocatalytic oxidation by anatase TiO2: influence of particle size and crystallinity
Joana T. Carneiro, Ana R. Almeida, Jacob A. Moulijn, Guido Mul
DOI: 10.1039/B919886E
Ionicity in ionic liquids: correlation with ionic structure and physicochemical properties
Kazuhide Ueno, Hiroyuki Tokuda, Masayoshi Watanabe
DOI: 10.1039/B921462N
The role of the extra-framework cations in the adsorption of CO2 on faujasite Y
G. D. Pirngruber, P. Raybaud, Y. Belmabkhout, Jiří Čejka, Arnošt Zukal
DOI: 10.1039/B927476F
Calibration of 57Fe isomer shift from ab initio calculations: can theory and experiment reach an agreement?
Reshmi Kurian, Michael Filatov
DOI: 10.1039/B918655G
Cooperative structure-directing effect in the synthesis of aluminophosphate molecular sieves in ionic liquids
Renshun Xu, Xiaochao Shi, Weiping Zhang, Yunpeng Xu, Zhijian Tian, Xiaobing Lu, Xiuwen Han, Xinhe Bao
DOI: 10.1039/B920232N
The influence of the chemical compression on the electric properties of molecular systems within the supermolecular approximation: the LiH molecule as a case study
Anna Kaczmarek, Wojciech Bartkowiak
DOI: 10.1039/B819346K
Solid and liquid charge-transfer complex formation between 1-methylnaphthalene and 1-alkyl-cyanopyridinium bis{(trifluoromethyl)sulfonyl}imide ionic liquids
Daniel T. Bowron, Simon J. Teat
DOI: 10.1039/B921160H
You might also like
Is 6-(3-Fluorophenyl)picolinic acid (CAS: 887982-40-3) safe?
6-(3-Fluorophenyl)picolinic acid is generally considered safe for laboratory use...
What industries use (3R)-3-Pyrrolidinol (CAS: 2799-21-5)?
(3R)-3-Pyrrolidinol is used in the pharmaceutical industry as a precursor for dr...
What precautions should be taken when handling (4R,5R)-4,5-Diethoxycarbonyl-2,2-dimethyldioxolane (CAS: 59779-75-8)?
When handling (4R,5R)-4,5-Diethoxycarbonyl-2,2-dimethyldioxolane (CAS: 59779-75-...
How is 1-(6-Chloroimidazo[1,2-b]pyridazin-3-yl)ethanone (CAS: 90734-71-7) typically synthesized?
1-(6-Chloroimidazo[1,2-b]pyridazin-3-yl)ethanone is often synthesized via a mult...
What is the market or research trend for N-Ethyl-3,4-dimethylbenzylamine (CAS: 39180-83-1)?
The market for N-Ethyl-3,4-dimethylbenzylamine (CAS: 39180-83-1) remains steady,...
What is Tert-butyl 3-(pyrrolidin-1-yl)azetidine-1-carboxylate (CAS: 1019008-21-9)?
Tert-butyl 3-(pyrrolidin-1-yl)azetidine-1-carboxylate is a chemical compound wit...
What regulatory guidelines apply to 1-Bromo-3-chloro-2,4-dimethoxybenzene (CAS: 1228956-93-1)?
1-Bromo-3-chloro-2,4-dimethoxybenzene (CAS: 1228956-93-1) falls under the classi...
Is 8-Bromo-2-methyl-3,4-dihydroisoquinolin-1(2H)-one (CAS: 1368622-07-4) safe?
The safety of 8-Bromo-2-methyl-3,4-dihydroisoquinolin-1(2H)-one (CAS: 1368622-07...
Is Benzyl [(3S)-2,6-dioxo-3-piperidinyl]carbamate (CAS: 22785-43-9) safe?
Benzyl [(3S)-2,6-dioxo-3-piperidinyl]carbamate is generally safe when handled wi...
How should 1-{[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl}pyrrolidine (CAS: 928657-21-0) be stored?
1-{[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl}pyrrolidine s...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














