Density functional theory and Bader's atoms-in-molecules theory: towards a vivid dialogue
Literature Information
Vincent Tognetti, Laurent Joubert
Density functional theory and Bader's atoms-in-molecules theory share the same primary ingredient: the electron density, which is the fundamental physical observable in quantum chemistry. In this paper, we elaborate on the decomposition of the Kohn–Sham molecular energy in terms of Bader's partition, discussing how Pendás' Interacting Quantum Atoms framework could be adapted to a DFT context. Besides, another bridge between these two theories is built through a general formalism able to generate new local descriptors from any second-order density gradient expansion. These approaches are then applied to two classes of intramolecular bonds: between two electronegative atoms and intramolecular hydrogen bonds, illustrating how fruitful a dialog between both theories can be.
Related Literature
Evolution of the structural, energetic, and electronic properties of the 3d, 4d, and 5d transition-metal clusters (30 TMn systems for n = 2–15): a density functional theory investigation
Maurício J. Piotrowski, Juarez L. F. Da Silva
DOI: 10.1039/C7CP02240A
Tiny changes in local order identify the cluster formation threshold in model fluids with competing interactions
Jean-Marc Bomont, Dino Costa, Jean-Louis Bretonnet
DOI: 10.1039/C7CP01811H
Molecular dynamic heterogeneity in relation to free volume and relaxation dynamics in organic glass-formers: oligomeric cis-1,4-poly(isoprene)
H. Švajdlenková, Z. Nógellová, J. Bartoš
DOI: 10.1039/C7CP00446J
Identification of the protonation site of gaseous triglycine: the cis-peptide bond conformation as the global minimum
Hongbao Li, Jun Jiang
DOI: 10.1039/C7CP01997A
Fe/Ni core/shell nanowires and nanorods: a combined first-principles and atomistic simulation study
S. López-Moreno, J. Mazo-Zuluaga, J. Mejía-López
DOI: 10.1039/C7CP01825H
Two-photon photoelectron emission microscopy for surface plasmon polaritons at the Au(111) surface decorated with alkanethiolate self-assembled monolayers
Kana Yamagiwa, Masahiro Shibuta
DOI: 10.1039/C7CP01693J
The influence of hydrogen bonds on NIAD-4 for use in the optical imaging of amyloid fibrils
Donglin Li, Yonggang Yang, Chaozheng Li, Yufang Liu
DOI: 10.1039/C7CP02268A
Solution plasma synthesis of a boron–carbon–nitrogen catalyst with a controllable bond structure
SeungHyo Lee, YongKang Heo, Maria Antoaneta Bratescu, Tomonaga Ueno
DOI: 10.1039/C6CP06063C
Isomerization versus dissociation of phenylalanylglycyltryptophan radical cations
Xiaoyan Mu, Alan C. Hopkinson, Ivan K. Chu
DOI: 10.1039/C7CP02355C
Nanostructuring of an alkali halide surface by low temperature plasma exposure
Antoine Hinaut, Baran Eren, Roland Steiner, Sara Freund, Res Jöhr, Thilo Glatzel, Laurent Marot, Ernst Meyer
DOI: 10.1039/C7CP02592K
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)



![1-[3-(4-Morpholinylsulfonyl)phenyl]methanamine structure 1-[3-(4-Morpholinylsulfonyl)phenyl]methanamine structure](https://static.chemtradehub.com/structs/933/933989-32-3-51af.webp)