On the prediction of core level binding energies in molecules, surfaces and solids
Literature Information
Francesc Viñes, Carmen Sousa, Francesc Illas
Core level binding energies, directly measured by X-ray photoelectron spectroscopy (XPS), provide unique information regarding the chemical environment of atoms in a given system. However, interpretation of XPS in extended systems may not be straightforward and requires assistance from theory. The different state-of-the-art theoretical methods commonly used to approach core level binding energies and their shifts with respect to a given reference are reviewed and critically assessed with special emphasis on recently developed theoretical methods and with a focus on future applications in materials and surface sciences.
Related Literature
Femtosecond to nanosecond excited state dynamics of vapor deposited copper phthalocyanine thin films
Benjamin W. Caplins, Tyler K. Mullenbach, Russell J. Holmes, David A. Blank
DOI: 10.1039/C6CP00958A
Charge carrier dynamics of methylammonium lead iodide: from PbI2-rich to low-dimensional broadly emitting perovskites
Johannes R. Klein, Oliver Flender, Mirko Scholz, Kawon Oum, Thomas Lenzer
DOI: 10.1039/C5CP07167D
Palladium-atom catalyzed formic acid decomposition and the switch of reaction mechanism with temperature
Nan He, Zhen Hua Li
DOI: 10.1039/C6CP00186F
A PYP chromophore acts as a ‘photoacid’ in an isolated hydrogen bonded complex
Lars H. Andersen, Jørgen Houmøller, Hjalte V. Kiefer, Elie Lattouf, Mark H. Stockett
DOI: 10.1039/C6CP00433D
Switching between cis and trans anions of 2-(2′-hydroxyphenyl)benzimidazole: a molecular rotation perturbed by chemical stabilization‡
Saugata Sahu, Minati Das, G. Krishnamoorthy
DOI: 10.1039/C5CP07949G
Hierarchical mesoporous NiCo2O4 hollow nanocubes for supercapacitors
Chuanbao Cao, Jianhua Hou, Huazhang Zhai
DOI: 10.1039/C5CP07997G
Giant strain geared to transformable H-bonded network in compressed β-d-mannose
Ewa Patyk, Anna Jenczak, Andrzej Katrusiak
DOI: 10.1039/C6CP01286H
Bayesian inference of protein ensembles from SAXS data
L. D. Antonov, W. Boomsma, T. Hamelryck
DOI: 10.1039/C5CP04886A
Pulsed EPR characterization of HIV-1 protease conformational sampling and inhibitor-induced population shifts
Zhanglong Liu, Thomas M. Casey, Mandy E. Blackburn, Xi Huang, Linh Pham, Ian Mitchelle S. de Vera, Jeffrey D. Carter, Jamie L. Kear-Scott, Angelo M. Veloro, Luis Galiano, Gail E. Fanucci
DOI: 10.1039/C5CP04556H
Effects of carbon vacancies on the structures, mechanical properties, and chemical bonding of zirconium carbides: a first-principles study
DOI: 10.1039/C5CP07724A
You might also like
What are the main uses of 1-(3-Aminophenyl)-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-(2-pyridinyl)-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]urea (CAS: 155412-88-7)?
This compound is mainly used as an intermediate in the synthesis of antipsychoti...
How should waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 19132-12-8) be handled?
Waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 191...
What regulatory guidelines apply to 2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 2007919-81-3)?
2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 20079...
What is N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0)?
N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0) is a chemical compound with...
What is 5-Chloro-2-hydroxybenzoic acid (CAS: 321-14-2)?
5-Chloro-2-hydroxybenzoic acid, also known as 5-chlorosalicylic acid, is an arom...
What precautions should be taken when handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6)?
When handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6), it is important to u...
What are the physical and chemical properties of Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid (CAS: 281655-32-1)?
Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid is a white crystalline solid ...
What are the main uses of 4-Amino-5-bromo-2-pyridinecarboxylic acid (CAS: 1363381-01-4)?
4-Amino-5-bromo-2-pyridinecarboxylic acid is primarily used as a precursor in th...
What precautions should be taken when handling (S)-tert-butyl 2-((2-(4-bromophenyl)-2-oxoethyl)carbamoyl)pyrrolidine-1-carboxylate (CAS: 1007881-98-2)?
Handling this compound should be done with personal protective equipment (PPE) i...
What precautions should be taken when handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one (CAS: 688363-73-7)?
When handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one, use prop...
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.










![4-Chloro-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine structure 4-Chloro-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine structure](https://static.chemtradehub.com/structs/869/869335-75-1-a9d0.webp)

![2,6-Di(thiophen-2-yl)dithieno[3,2-b:2',3'-d]thiophene structure 2,6-Di(thiophen-2-yl)dithieno[3,2-b:2',3'-d]thiophene structure](https://static.chemtradehub.com/structs/910/910788-24-8-5b70.webp)

![5-Methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-amine structure 5-Methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-amine structure](https://static.chemtradehub.com/structs/122/1227210-33-4-8d64.webp)