Results 41 to 50 of about 531,389 (296)

First principles study of adsorbed Cu_n (n=1-4) microclusters on MgO(100): structural and electronic properties

, 1998
We present a density functional study of the structural and electronic properties of small Cu_n (n=1,4) aggregates on defect-free MgO(100). The calculations employ a slab geometry with periodic boundary conditions, supercells with up to 76 atoms, and ...
A. Selloni, R. Car, Tosi M. P., V. Musolino   +3 more
core   +1 more source

ELECTRONIC PROPERTY OF NA-DOPED EPITAXIAL GRAPHENES ON SIC [PDF]

, 2019
The electronic property of epitaxial graphenes with Na adsorption or intercalation is studied with the use of pseudopotential density functional method.
Choi, SM, Jhi, SH
core   +1 more source

Single‐molecule DNA flow‐stretch assays for high‐throughput DNA–protein interaction studies

FEBS Open Bio, EarlyView.
We describe an optimised single‐molecule DNA flow‐stretch assay that visualises DNA–protein interactions in real time. Linear DNA fragments are tethered to a surface and stretched by buffer flow for fluorescence imaging. Using λ and φX174 DNA, this protocol enhances reproducibility and accessibility, providing a versatile approach for studying diverse ...
Ayush Kumar Ganguli, Mohammad Nour Alsamsam, Ugnė Bagdonaitė, Van Truc Vu, Chun‐Jen Huang, Polina Kuzhir, Mindaugas Zaremba, Aurimas Kopūstas, Marijonas Tutkus   +8 more
wiley   +1 more source

Molecular Hydrogen Chemisorbed on Unsaturated Coordinate Ti: A New Designed Materials for Hydrogen Storage

Advanced Materials Interfaces
Solid‐state hydrogen storage materials with optimal binding energy are essential for hydrogen storage and transportation applications and pose long‐standing challenges.
Chengguang Lang, Lei Zhang, Cheng‐Jie Yang, Hanwu Dong, Hao Zhong, Chung‐Li Dong, Jun Chen, Aijun Du, Yi Jia, Liuzhang Ouyang, Xiangdong Yao   +10 more
doaj   +1 more source

Experimental Study on Van der Waals Interactions Between Organic Groups of Quaternary Ammonium Salt Surfactants and Montmorillonite in Aqueous Solutions

Inorganics
Obtaining the dielectric constant and refractive index of the siloxane surface of montmorillonite (Mnt) and organic groups is difficult, limiting the study of Van der Waals (VDW) interactions between the hydrophilic end of quaternary ammonium surfactants
Yongzheng Fu, Ming Chang, Yuhao Pan, Wennan Xu, Rui Li, Wenzhao Zhu, Hongliang Li   +6 more
doaj   +1 more source

First-principles extrapolation method for accurate CO adsorption energies on metal surfaces

, 2004
We show that a simple first-principles correction based on the difference between the singlet-triplet CO excitation energy values obtained by DFT and high-level quantum chemistry methods yields accurate CO adsorption properties on a variety of metal ...
A. Eichler, A. Gil, A.D. Becke, A.M. Rappe, Andrew M. Rappe, B. Hammer, B. Hammer, C. Lee, C.M. Thruong, D. Curulla, D. Loffreda, D. Talbi, F. Illas, G. Blyholder, G. Ertl, G. Kresse, H. Conrad, H. Steining, H.J. Monkhorst, I. Grinberg, Ilya Grinberg, J. Greeley, J.C. Tracy, J.C. Tracy, J.P. Perdew, J.P. Perdew, K.A. Peterlinz, M.J.P. Hopstaken, M.K. Rose, M.T.M. Koper, N.J. Ramer, P. Hollins, P.A. Thiel, P.J. Feibelman, Q. Ge, R. Davis, R. Kose, R.A. Olsen, Sara E. Mason, V.K. Medvedev, W. Kirstein, W.B. Zeimen, X. Guo, Y.Y. Yeo, Y.Y. Yeo   +44 more
core   +1 more source

Density-functional study of oxygen adsorption on Mo(112) [PDF]

, 2004
Atomic oxygen adsorption on the Mo(112) surface has been investigated by means of first-principles total energy calculations. Among the variety of possible adsorption sites it was found that the bridge sites between two Mo atoms of the topmost row are ...
Kiejna, Adam, Nieminen, R. M.
core   +2 more sources

Is Young's Modulus a Critical Coating Property Determining Fouling‐Release Performance of Marine Coatings?

Advanced Engineering Materials, EarlyView.
The release of foulers from protective marine coatings is determined by several interrelated material properties, including the strength of Young's modulus, the flexibility of chain segments, the surface free energy, and the magnitude of hydrodynamic stress.
Johann C. Schaal, Andreas Brinkmann, Andreas Hartwig   +2 more
wiley   +1 more source

Research on the Characteristics and Mechanisms of Supercritical CO2 Displacement of Shale Oil Under Nanoscale Confinement

Energy Science & Engineering
Shale reservoirs, characterized by compact pores, poor physical properties, and high organic matter content, exhibit significant differences in microscopic flow behavior compared to conventional oil reservoirs.
Wei Dang, Xin Zhang, Jiao Zhang, Lindong Shangguan, Yawen He   +4 more
doaj   +1 more source

Duplex Stainless Steel Laser‐Surface Textured: Stability in Brine Solution

Advanced Engineering Materials, EarlyView.
Controlled laser‐surface treatment (LST) of duplex DSS2205 steel is performed to increase its stability in brine solution under cyclic electrochemical assays. The superior protection with respect to flat and smooth panels is attributed to the presence of FeCr2O4 as the main protective oxide layer in the LST surface, after corrosion tests. The stability
Mohammad Rezayat, Hamidreza Enshaei, Elaine Armelin, José I. Iribarren, Antonio Mateo, Miguel Morales   +5 more
wiley   +1 more source