Results 141 to 150 of about 19,829 (269)

Does Aromaticity Drive Metal Cation Binding to Nanographenes? Insights Into Regioselectivity and Cation‐π$$ \pi $$ Bonding

Journal of Computational Chemistry, Volume 47, Issue 10, 15 April 2026.
Aromaticity of a ring by itself does not explain the binding energies of alkali and alkaline earth metal cations with nanographenes, but when combined with the Fukui function, it does. ABSTRACT Nanographenes, a subclass of polycyclic aromatic hydrocarbons (PAHs), have attracted significant interest due to their unique electronic properties and broad ...
Omkar Charapale, Sergio Posada‐Pérez, Albert Poater, Miquel Solà   +3 more
wiley   +1 more source

Oxygen adatoms at SrTiO3(001): A density-functional theory study

, 2009
We present a density-functional theory study addressing the energetics and electronic structure properties of isolated oxygen adatoms at the SrTiO3(001) surface.
Bermudez, Carrasco, Che, Clark, Erdman, Hannes Guhl, Heifets, Henrich, Herger, Hirshfeld, Johnston, Kantorovich, Karsten Reuter, Kubo, Lanier, Liang, Liborio, Matijasevic, Mavroides, Merkle, Merkle, Monkhorst, Mulliken, Naito, Oviedo, Perdew, Piskunov, Rasmussen, Scheffler, Schwarzenbach, Szot, Vanderbilt, Vaska, Vonk, Wolfram Miller   +34 more
core   +1 more source

Microscale swimming: The molecular dynamics approach

, 2007
The self-propelled motion of microscopic bodies immersed in a fluid medium is studied using molecular dynamics simulation. The advantage of the atomistic approach is that the detailed level of description allows complete freedom in specifying the swimmer
D. C. Rapaport, D. C. Rapaport, G. K. Batchelor, H. Berg, J. Happel, R. P. Feynman, S. Childress, S. Vogel   +7 more
core   +1 more source

Graphdiyne as a Promising Substrate for Stabilizing Pt Nanoparticle Catalyst

, 2015
At present, Pt nanoparticle catalysts in fuel cells suffer from aggregation and loss of chemical activity. In this work, graphdiyne, which has natural porous structure, was proposed as substrate with high adsorption ability to stabilize Pt nanoparticles.
Lin, Zheng-Zhe
core   +1 more source

Crystal structure and Hirshfeld surface analysis of diaquabis(N,N-diethylnicotinamide-κN ¹)bis(2,4,6-trimethylbenzoato-κO)manganese(II) [PDF]

, 2018
Tuncer Hökelek, Safiye Özkaya, H. Necefoğlu   +2 more
openalex   +1 more source

Hirshfeld surfaces from experimental charge-density data [PDF]

Acta Crystallographica Section A Foundations of Crystallography, 2010
Radosław Kamiński, Anna A. Hoser, Krzysztof Woźniak   +2 more
openaire   +1 more source

Crystal structure and Hirshfeld surface analysis of dimethyl(phenyl)phosphine sulfide

Acta Crystallographica Section E Crystallographic Communications
The title compound, C8H11PS, which melts below room temperature, was crystallized at low temperature. The P—S bond length is 1.9623 (5) Å and the major contributors to the Hirshfeld surface are H...H (58.1%), S...H/H...S (13.4%) and C...H/H...C contacts (11.7%).
Robin Risken, Yasin Mehmet Kuzu, Annika Schmidt, Carsten Strohmann   +3 more
openaire   +3 more sources

Optimization Of Detergent-Mediated Reconstitution Of Influenza A M2 Protein Into Proteoliposomes [PDF]

, 2018
We report the optimization of detergent-mediated reconstitution of an integral membrane-bound protein, full-length influenza M2 protein, by direct insertion into detergent-saturated liposomes.
Arbuckle, Douglas Stuart, , \u2717, Bost, Margaret H., , \u2717, Crouch, Catherine Hirshfeld, Green, Bryan M., , \u2716, Grossman, Carl H., Howard, Kathleen P., Kim, Tae H., , \u2714   +6 more
core   +2 more sources

Weak noncovalent interactions in two positional isomers of acrylonitrile derivatives: inputs from PIXEL energy, Hirshfeld surface and QTAIM analyses [PDF]

, 2023
M. Judith Percino, M. Udayakumar, Margarita Cerón, Enrique Pérez‐Gutiérrez, Perumal Venkatesan, Subbiah Thamotharan   +5 more
openalex   +1 more source

Crystal structure and Hirshfeld surface analysis of bis(μ-4-tert-butoxy-4-oxobut-2-en-2-olato)bis[(4-tert-butoxy-4-oxobut-2-en-2-olato)ethanolzinc(II)] [PDF]

, 2023
Olherd O. Shtokvysh, Viktoriya V. Dyakonenko, L.I. Koval, V.I. Pekhnyo   +3 more
openalex   +1 more source