Results 81 to 90 of about 1,045,789 (293)

Quantum chemical exercise linking computational chemistry to general chemistry topics

Chemistry Teacher International, 2020
Students in a second semester general chemistry course used quantum chemical calculations to investigate and reinforce general chemistry concepts. Students explored the isomers of hypochlorous acid, made predictions of miscibility via dipole moments ...
Simpson Scott, Evanoski-Cole Ashley, Gast Kellie, Wedvik Madeleine C., Schneider Patrick W., Klingensmith Isaac   +5 more
doaj   +1 more source

Titan [PDF]

The following topics are discussed with respect to Titan: observations of the atmosphere; laboratory simulations and theoretical models of Titan's atmosphere; endpoints of atmospheric chemistry - aerosols and oceans; exobiology; and the next steps in ...
Gautier, Daniel, Owen, Tobias, Raulin, Francois, Scattergood, Thomas   +3 more
core   +1 more source

Annealing Relaxation of Ultrasmall Gold Nanostructures

, 2014
Except serving as an excellent gift on proper occasions, gold finds applications in life sciences, particularly in diagnostics and therapeutics. These applications were made possible by gold nanoparticles, which differ drastically from macroscopic gold ...
Chaban, Vitaly
core   +1 more source

Cutaneous Phosphorylated Alpha‐Synuclein in Lewy Body Dementia

Annals of Clinical and Translational Neurology, EarlyView.
ABSTRACT Objective To determine the test performance of cutaneous phosphorylated alpha‐synuclein (P‐SYN) in dementia with Lewy bodies (DLB), individuals with reduced Montreal Cognitive Assessment (MoCA) and healthy controls. Methods This is the first subgroup analysis of the Synuclein‐One study, a prospective, blinded study evaluating P‐SYN detection ...
Christopher H. Gibbons, Todd Levine, Charles H. Adler, Bailey Bellaire, Ningshan Wang, Pinky Agarwal, Georgina M. Aldridge, Alexandru Barboi, Daniel Claassen, Virgilio G. H. Evidente, Douglas Galasko, Alejandra Gonzalez‐Duarte, Ramon Gil, Mark Gudesblatt, Stuart H. Isaacson, Horacio Kaufmann, Pravin Khemani, Rajeev Kumar, Guillaume Lamotte, Andy J. Liu, Nikolaus R. McFarland, Mitchell G. Miglis, Adam Reynolds, Gregory A. Sahagian, Marie‐Helene Saint‐Hilaire, Julie B. Schwartzbard, Wolfgang Singer, Michael J. Soileau, Steven Vernino, Patricio Millar Vernetti, Oleg Yerstein, Roy Freeman   +31 more
wiley   +1 more source

Chemical Bonding and Dynamic Structural Fluxionality of a Boron-Based B₈Al₃⁺ Cluster

Molecules
We studied the boron-based composite cluster B8Al3+ doped with Al atoms. The global minimum structure of the B8Al3+ cluster is a three-layer structure, consisting of three parts: an Al2 unit, a B8 ring and an isolated Al atom.
Shu-Juan Gao, Tan-Lai Yu
doaj   +1 more source

Computational and theoretical chemistry of newly synthesized and characterized 2,2^'-(5,5^'-(1,4-phenylene)bis(1H-tetrazole-5,1-diyl))bis-N-acetamides. [PDF]

BMC Chem, 2023
Ejaz SA, Farid A, Zargar S, Channar PA, Aziz M, Wani TA, Attaullah HM, Ujhan R, Tehzeeb A, Saeed A, Ali HS, Erben MF.   +11 more
europepmc   +1 more source

Experimental Evaluation of 100Cr6 Steel Microindented Surfaces Under Lubricated Nonconformal Point Contacts

Advanced Engineering Materials, EarlyView.
The tribological behavior of 100Cr6 steel spheres textured via Vickers microindentation is evaluated under lubricated sliding by varying both dimple size and density. Fine and dense textures significantly reduce friction across all lubrication regimes, while large dimples increase it.
Farideh Davoodi, Pasquale Guglielmi, Gianfranco Palumbo, Giuseppe Carbone   +3 more
wiley   +1 more source

Detailed quantum mechanical, molecular docking, QSAR prediction, photovoltaic light harvesting efficiency analysis of benzil and its halogenated analogues

Heliyon, 2019
The structural, spectroscopic various physico-chemical and biological characteristics of the organic molecule benzil (BZL) and derivatives, 1,2-bis(4-methylphneyl)-1,2-ethanedione (DMB), 4,4′-difluorobenzil (DFB), 4,4′-dichlorobenzil (DCB) and 4,4 ...
Y. Shyma Mary, Y. Sheena Mary, K.S. Resmi, Veena S. Kumar, Renjith Thomas, B. Sureshkumar   +5 more
doaj   +1 more source

Harnessing Fungal Biowelding for Constructing Mycelium‐Engineered Materials

Advanced Engineering Materials, EarlyView.
Mycelium‐bound composites (MBCs) offer low‐carbon alternatives for construction, yet interfacial bonding remains a critical challenge. This review examines fungal biowelding as a biocompatible adhesive, elucidating mycelium‐mediated interfacial mechanisms and their role in material assembly. Strategies to optimize biowelding are discussed, highlighting
Xue Brenda Bai, Xinrui Sarah Niu, Zhao Qin   +2 more
wiley   +1 more source

Quantum chemical determination of molecular geometries and spectral investigation of 4-ethoxy-2, 3-difluoro benzamide

Heliyon, 2019
The present work reports the application of density functional theory (DFT) at B3LYP with various basis sets which provide the relationship between the structural and spectral properties of 4-ethoxy-2, 3-difluoro benzamide (4EDFB). A Complete vibrational
V. Vidhya, A. Austine, M. Arivazhagan
doaj   +1 more source