Results 51 to 60 of about 18,738 (216)

Accurate interaction energies at DFT level by means of an efficient dispersion correction

, 2009
This paper presents an approach for obtaining accurate interaction energies at the DFT level for systems where dispersion interactions are important. This approach combines Becke and Johnson's [J. Chem. Phys. 127, 154108 (2007)] method for the evaluation
Alisa Krishtal, András Olasz, Christian Van Alsenoy, Kenno Vanommeslaeghe, Koch W., Paul Geerlings, Tamás Veszprémi, Xu X.   +7 more
core   +1 more source

Computational Modeling of Reticular Materials: The Past, the Present, and the Future

Advanced Materials, EarlyView.
Reticular materials are advanced materials with applications in emerging technologies. A thorough understanding of material properties at operating conditions is critical to accelerate the deployment at an industrial scale. Herein, the status of computational modeling of reticular materials is reviewed, supplemented with topical examples highlighting ...
Wim Temmerman, Ruben Goeminne, Kuber Singh Rawat, Veronique Van Speybroeck   +3 more
wiley   +1 more source

Molecular Design and Redox Chemistries for Aqueous Organic Redox Flow Batteries (AORFBs)

Angewandte Chemie, EarlyView.
Aqueous organic redox flow batteries (AORFBs) are a promising frontier for sustainable long‐duration energy storage. This review highlights recent advances in redox‐active molecule design, structure‐property relationships, and degradation mechanisms, alongside pairing strategies and full‐cell engineering.
Pan Wang
wiley   +2 more sources

(E)-1-(Anthracen-9-yl)-3-(2-chloro-6-fluorophenyl)prop-2-en-1-one: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2016
In the title compound, C23H14ClFO, the enone moiety adopts an E conformation. The dihedral angle between the benzene and anthracene ring is 63.42 (8)° and an intramolecular C—H...F hydrogen bond generates an S(6) ring motif. In the crystal, molecules are
Amzar Ahlami Abdullah, Nur Hafiq Hanif Hassan, Suhana Arshad, Nuridayanti Che Khalib, Ibrahim Abdul Razak   +4 more
doaj   +1 more source

Can Europium Atoms form Luminescent Centres in Diamond: A combined Theoretical-Experimental Study

, 2019
The incorporation of Eu into the diamond lattice is investigated in a combined theoretical-experimental study. The large size of the Eu ion induces a strain on the host lattice, which is minimal for the Eu-vacancy complex.
Haenen, Ken, Maes, Wouter, Nicley, Shannon S., Raymakers, Jorne, Vanpoucke, Danny E. P.   +4 more
core   +1 more source

Supramolecular Chemistry in Metal–Organic Framework Materials

Advanced Materials, EarlyView.
This review highlights synergies between reticular chemistry and supramolecular chemistry. The role of supramolecular interactions in determining framework…guest interactions and attempts to understand dynamic behavior in metal–organic frameworks (MOFs), particularly emphasizing the development of crystal sponges, studying reactions in frameworks and ...
Eugenia Miguel‐Casañ, Georgia R. F. Orton, Danielle E. Schier, Neil R. Champness   +3 more
wiley   +1 more source

Crystal Structures and Intermolecular Interactions in α$\alpha$‐ and β$\beta$‐phosgene

Angewandte Chemie, EarlyView.
Despite its notorious reputation as a war gas, phosgene (COCl2${\rm COCl}_2$) is one of the most important intermediate chemicals in industry. In this study, we present the crystal structures of two phosgene polymorphs as deduced from powder neutron diffraction and show which intermolecular interactions stabilise the different modifications.
Sven Ringelband, Jonathan Pfeiffer, A. Dominic Fortes, Christopher M. Howard, Stewart F. Parker, Antti J. Karttunen, Frank Tambornino   +6 more
wiley   +2 more sources

Synthesis, Structural Characterization, and Biological Evaluation of (E)-N-(4-Bromobenzylidene)-3-Methoxybenzohydrazide Monohydrate

Substantia, 2023
Synthesis and structural elucidation of a new type of hydrazone Schiff base (E)-N’-(4-Bromobenzylidene)-3-Methoxybenzohydrazide Monohydrate, and its structure were characterized by FT-IR, 1H, 13C NMR and mass spectroscopic analysis.
Kumar Ananthi, Haridhass Anandalakshmi, Amaladoss Nepolraj, Saravanan Akshaya   +3 more
doaj   +1 more source

Electronic properties of silica nanowires

, 2006
Thin nanowires of silicon oxide were studied by pseudopotential density functional electronic structure calculations using the generalized gradient approximation. Infinite linear and zigzag Si-O chains were investigated.
Chelikowsky J R, Detraux F, G Bilalbegović, Levien L, Lu W C, Martin R M, Singh K A, Sun Q, Wyckoff R W G   +8 more
core   +2 more sources

Distribution of Caustic-Crossing Intervals for Galactic Binary-Lens Microlensing Events [PDF]

, 1999
Detection of caustic crossings of binary-lens gravitational microlensing events is important because by detecting them one can obtain useful information both about the lens and source star.
Han, Cheongho, Lee, Yong-Sam, Park, Seong-Hong   +2 more
core   +2 more sources