Results 41 to 50 of about 1,771,283 (231)

High pressure structural, elastic and vibrational properties of green energetic oxidizer ammonium dinitramide [PDF]

The Journal of Chemical Physics 145, 064706 (2016), 2016
Ammonium DiNitramide (ADN) is one of the most promising green energetic oxidizers for future rocket propellant formulations. In the present work, we report a detailed theoretical study on structural, elastic, and vibrational properties of the emerging oxidizer under hydrostatic compression using various dispersion correction methods to capture weak ...
arxiv   +1 more source

(E)-3-{[(2-Bromo-3-methylphenyl)imino]methyl}benzene-1,2-diol: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2019
The title compound, C14H12BrNO2, was synthesized by the condensation reaction of 2,3-dihydroxybenzaldehyde and 2-bromo-3-methylaniline. It crystallizes in the centrosymmetric triclinic space group P\overline{1}. The configuration about the C=N bond is E.
Onur Erman Doğan, Necmi Dege, Erbil Ağar, Igor O. Fritsky   +3 more
doaj   +1 more source

Physical properties of niobium based intermetallics (Nb3B; B = Os, Pt, Au): a DFT based ab-initio study [PDF]

, 2018
Structural, elastic and electronic band structure properties of A-15 type Nb-based intermetallic compounds Nb3B (B = Os, Pt, Au) have been revisited using first principles calculations based on the density functional theory (DFT). All these show excellent agreement with previous reports. More importantly, electronic bonding, charge density distribution
arxiv   +1 more source

Star products and perturbative quantum field theory [PDF]

Annals Phys. 298 (2002) 382-393, 2002
We discuss the application of the deformation quantization approach to perturbative quantum field theory. We show that the various forms of Wick's theorem are a direct consequence of the structure of the star products. We derive the scattering function for a free scalar field in interaction with a spacetime-dependent source.
arxiv   +1 more source

Undecacarbonyl[(4-methylsulfanylphenyl)diphenylphosphane]triruthenium(0): crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2018
The title cluster compound, [Ru3(C19H17PS)(CO)11], comprises a triangle of Ru0 atoms, two of which are bonded to four carbonyl ligands. The third metal atom is bound to three carbonyl ligands and the phosphane-P atom of a dissymmetric phosphane ligand ...
Omar bin Shawkataly, Hafiz Malik Hussien Abdelnasir, Siti Syaida Sirat, Mukesh M. Jotani, Edward R. T. Tiekink   +4 more
doaj   +1 more source

Deformation quantization in the teaching of quantum mechanics [PDF]

Am. J. Phys. 70 (5), May 2002, 2002
We discuss the deformation quantization approach for the teaching of quantum mechanics. This approach has certain conceptual advantages which make its consideration worthwhile. In particular, it sheds new light on the relation between classical and quantum mechanics. We demionstrate how it can be used to solve specific problems and clarify its relation
arxiv   +1 more source

Synthesis, Crystal Structure, DFT Calculations, Hirshfeld Surface Analysis and In Silico Drug-Target Profiling of (R)-2-(2-(1,3-Dioxoisoindolin-2-yl)propanamido)benzoic Acid Methyl Ester

Molecules, 2023
The work here reflects synthesis, DFT studies, Hirshfeld charge analysis and crystal data exploration of pharmacologically important (R)-2-(2-(1,3-dioxoisoindolin-2-yl)propanamido)benzoic acid methyl ester (5) to understand its properties for further ...
S. Rubab, A. R. Raza, Bushra Nisar, Muhammad Ashfaq, Yasir Altaf, Riaz Hussain, Noreen Sajjad, M. Akram, M. Tahir, M. A. Shaheen, Muhammad Fayyaz ur Rehman, H. Ali   +11 more
semanticscholar   +1 more source

Crystal structure and Hirshfeld surface analysis of 5-acetyl-3-amino-6-methyl-N-phenyl-4-[(E)-2-phenylethenyl]thieno[2,3-b]pyridine-2-carboxamide

Acta Crystallographica Section E: Crystallographic Communications, 2022
The asymmetric unit of the title compound, C25H21N3O2S, comprises four molecules. Their conformations differ primarily in the orientations of the styryl and the N-phenylcarboxamido groups.
Shaaban K. Mohamed, Etify A. Bakhite, Sevim Türktekin Çelikesir, Hajjaj H. M. Abdu-Allah, Mehmet Akkurt, Omaima F. Ibrahim, Joel T. Mague, Safiyyah A. H. Al-Waleedy   +7 more
doaj   +1 more source

Evolution of intermolecular contacts with temperature and pressure in bromoethane and iodoethane – a comparative study

Acta Crystallographica Section B, Volume 78, Issue 6, Page 868-875, December 2022., 2022
Preferences for formation and competition between halogen…halogen and halogen…H contacts have been studied for model compounds of monohalogenated ethanes.At ambient conditions two liquids, bromoethane, C2H5Br (MBE, m.p. 154.6 K) and iodoethane, C2H5I (MIE, m.p.
Maciej Bujak, Anna Olejniczak, Marcin Podsiadło   +2 more
wiley   +1 more source

Cliffordization, Spin and Fermionic Star Products [PDF]

Annals Phys. 314 (2004) 75-98, 2004
Deformation quantization is a powerful tool for quantizing theories with bosonic and fermionic degrees of freedom. The star products involved generate the mathematical structures which have recently been used in attempts to analyze the algebraic properties of quantum field theory.
arxiv   +1 more source