A generalized method for the inversion of cohesive energy curves from isotropic and anisotropic lattice expansions
Literature Information
Kevin M. Schmidt, Victor R. Vasquez
Cohesive energy curves contain important information about energetics of atomic interactions in crystalline materials, and these are more often obtained using ab initio methods such as density functional theory. Decomposing these curves into the different interatomic contributions is of great value to evaluate and characterize the energetics of specific types of atom–atom interactions. In this work, we present and discuss a generalized method for the inversion of cohesive energy curves of crystalline materials for pairwise interatomic potentials extraction using detailed geometrical descriptions of the atomic interactions to construct a list of atomic displacements and degeneracies, which is modified using a Gaussian elimination process to isolate the pairwise interactions. The proposed method provides a more general framework for cohesive energy inversions that is robust and accurate for systems well-described by pairwise potential interactions. Results show very good reproduction of cohesive energies with the same or better accuracy than current approaches with the advantage that the method has broader applications.
Related Literature
A novel isopolytungstate functionalized by ruthenium: [HW9O33RuII2(dmso)6]7−
Lihua Bi, Firasat Hussain, Ulrich Kortz, Masahiro Sadakane, Michael H. Dickman
DOI: 10.1039/B403902E
Phosphodiesterolytic activity of alkaline-earth cations in aqueous DMSO
Olga Taran, Anatoly K. Yatsimirsky
DOI: 10.1039/B402432J
Heck arylation of cyclic enol ethers with aryldiazonium salts: regio- and stereoselective synthesis of arylated oxacycles
DOI: 10.1039/B305142K
Effective cation-assisted chirality induction using a dibenzo-diaza-30-crown-10 with bis(zinc(ii) porphyrin) units
Yuji Kubo, Yusuke Ishii, Toshiharu Yoshizawa, Sumio Tokita
DOI: 10.1039/B403684K
Formation of novel anionic gold–tin cluster compounds
Siegbert Hagen, Lars Wesemann, Ingo Pantenburg
DOI: 10.1039/B416472E
Ir-Beta zeolite as a heterogeneous catalyst for the one-pot transformation of citronellal to menthol
Vasile Pârvulescu, Paul Grange, Stéphanie Delsarte, Dirk De Vos, Pierre Jacobs
DOI: 10.1039/B403692A
A novel asymmetric route to succinimides and derived compounds: synthesis of the lignan lactone (+)-hinokinin
D. Jonathan Bennett, Paula L. Pickering, Nigel S. Simpkins
DOI: 10.1039/B403193H
Synthesis of gold nanoplates by aspartate reduction of gold chloride
Yong Shao, Yongdong Jin, Shaojun Dong
DOI: 10.1039/B315732F
Synthesis of enamines, enol ethers and related compounds by cross-coupling reactions
Juan R. Dehli, Julien Legros, Carsten Bolm
DOI: 10.1039/B415954C
Involvement of heteroatoms in charge transfer of Keggin-type heteropolyanion
Masaharu Nakayama, Takahiro Ii, Hiroyuki Komatsu, Kotaro Ogura
DOI: 10.1039/B315703B
You might also like
How should waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3) be handled?
Waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3...
How should N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine (CAS: 1318338-47-4) be stored?
N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine should be stored in a tightly sealed c...
What is the market or research trend for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1)?
The market for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1) is...
How should Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) be stored?
Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) ...
What regulatory guidelines apply to 2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3)?
2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3) is regulated under the Glob...
What regulatory guidelines apply to 1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 119462-56-5)?
1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 11946...
Are there alternatives to 5-Fluoro-2-(1-pyrrolidinyl)pyridine (CAS: 1287217-79-1) in synthesis?
Several alternatives can be used in the synthesis of 5-Fluoro-2-(1-pyrrolidinyl)...
What precautions should be taken when handling 1-((2R,3R,4R,5R)-5-((bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-4-hydroxy-3-methoxytetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione (CAS: 153631-19-7)?
Proper personal protective equipment (PPE) must be worn when handling this compo...
What precautions should be taken when handling 6-Bromoimidazo[1,2-a]pyridin-8-amine (CAS: 676371-00-9)?
When handling 6-Bromoimidazo[1,2-a]pyridin-8-amine, it is important to wear appr...
Are there alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochloride (CAS: 1049740-22-8) in synthesis?
Alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochlo...
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.










![[(5-Methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid structure [(5-Methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid structure](https://static.chemtradehub.com/structs/509/50918-26-8-4ce8.webp)



