Results 41 to 50 of about 71,035 (324)

Study of Spectroscopy and Thermodynamic Properties for Germanium Tetrafluoride GeF4 Molecular and Study of Potential Energy Curve for Bond (Ge-F) [PDF]

Engineering and Technology Journal, 2011
In This research Complete study Spectroscopic and Thermodynamic properties for molecule GeF4 . This included calculation of potential energy curve .
doaj   +1 more source

Hydration of ions in two dimensional water

, 2015
We present a 2D lattice model of water to study the effects of ion hydration on the properties of water. We map the water molecules as lattice particles consisting of a single Oxygen at the center of a site and two Hydrogen atoms on each side.
Dutta, S., Jho, Y. S., Lee, Yongjin
core   +1 more source

Electrostatic interactions in host-guest complexes 2 [PDF]

, 1991
In this article the quantum chemically calculated charge density distribution of 18-crown-6 and the K+ 18-crown-6 complex are compared with the charge density distribution of smaller molecules and corresponding complexes which can be considered as ...
Bader, Baerends, Baerends, Brobjer, Bruning, Clementi, Cox, Ellis, Hirshfeld, Hohenberg, Hori, Kohn, Krijin, Krijn, Krijn, Momany, Pullman, Singh, Smith, Ziegler   +19 more
core   +3 more sources

Exploring Dipolar Dynamics and Ionic Transport in Metal‐Organic Frameworks: Experimental and Theoretical Insights

Advanced Functional Materials, EarlyView.
In this study, the interplay of dipolar dynamics and ionic charge transport in MOF compounds is investigated. Synthesizing the novel structure CFA‐25 with integrated freely rotating dipolar groups, local and macroscopic effects, including interactions with Cs cations are explored.
Ralph Freund, Arthur Schulz, Peter Lunkenheimer, Maryana Kraft, Thomas Bergler, Harald Oberhofer, Dirk Volkmer   +6 more
wiley   +1 more source

Do Hydrogen Bonds Influence Excitonic Splittings?

CHIMIA, 2016
The excitonic splitting and vibronic quenching of the inversion-symmetric homodimers of benzonitrile, (BN)2, and meta-cyanophenol, (mCP)2, are investigated by two-color resonant two-photon ionization spectroscopy.
Franziska A. Balmer, Philipp Ottiger, Samuel Leutwyler   +2 more
doaj   +1 more source

Non-Gaussian statistics of electrostatic fluctuations of hydration shells

, 2011
We report the statistics of electric field fluctuations produced by SPC/E water inside a Kihara solute given as a hard-sphere core with a Lennard-Jones layer at its surface.
Allan D. Friesen, Blinc R., Böttcher C. J. F., Dmitry V. Matyushov, Fröhlich H., Hansen J. P., Landau L. D., Landau L. D.   +7 more
core   +1 more source

Ab Initio Molecular Dynamics Study of Aqueous Solvation of Ethanol and Ethylene [PDF]

, 2002
The structure and dynamics of aqueous solvation of ethanol and ethylene are studied by DFT-based Car-Parrinello molecular dynamics. We did not find an enhancement of the structure of the hydrogen bonded network of hydrating water molecules.
Meijer, Evert Jan, van Erp, Titus S.
core   +3 more sources

Ultrahigh Piezoelectricity in Truss‐Based Ferroelectric Ceramics Metamaterials

Advanced Functional Materials, Volume 35, Issue 12, March 18, 2025.
By leveraging the unique combination of polarization direction and loading state, ultrahigh piezoelectricity is achieved through careful tuning of the relative density and scaling ratio in truss‐based ferroelectric metamaterials. This approach enables the simultaneous realization of extremely high piezoelectric constants and ultralow dielectric ...
Jiahao Shi, Kang Ju, Haoyu Chen, Valérie Orsat, Agus P. Sasmito, Ali Ahmadi, Abdolhamid Akbarzadeh   +6 more
wiley   +1 more source

Molecular Structure and Electronic Properties of Triolein Molecule under an External Electric Field Related to Streamer Initiation and Propagation

Energies, 2017
Natural ester has been widely studied as an alternative dielectric liquid to mineral oil in recent years. Unsaturated triacylglycerol molecules are the main components of natural ester; therefore, in this paper, we investigate the molecular structure and
Yachao Wang, Feipeng Wang, Jian Li, Zhengyong Huang, Suning Liang, Jinghan Zhou   +5 more
doaj   +1 more source

Marked influence of the nature of chemical bond on CP-violating signature in molecular ions $\mathrm{HBr}^{+}$ and $\mathrm{HI}^{+}$

, 2004
Heavy polar molecules offer a great sensitivity to the electron Electric Dipole Moment(EDM). To guide emerging searches for EDMs with molecular ions, we estimate the EDM-induced energy corrections for hydrogen halide ions $\mathrm{HBr}^{+}$ and $\mathrm ...
A. Dalgarno, Andrei Derevianko, Boris Ravaine, H. Lefebvre-Brion, I. B. Khriplovich, I. I. Bigi, R. Stutz, Sergey G. Porsev   +7 more
core   +1 more source