Results 41 to 50 of about 35,127 (280)

Hydrogen mean force and anharmonicity in polycrystalline and amorphous ice [PDF]

, 2017
The hydrogen mean force from experimental neutron Compton profiles is derived using deep inelastic neutron scattering on amorphous and polycrystalline ice.
Andreani, Carla, Parmentier, Alexandra, Romanelli, Giovanni, Salzmann, Christoph G., Senesi, Roberto, Shephard, Jacob J.   +5 more
core   +3 more sources

High-Throughput Study of Lattice Thermal Conductivity in Binary Rocksalt and Zinc Blende Compounds Including Higher-Order Anharmonicity

Physical Review X, 2020
Thermal transport phenomena are ubiquitous and play a critical role in the performance of various microelectronic and energy-conversion devices. Binary rocksalt and zinc blende compounds, despite their rather simple crystal structures, exhibit an ...
Yi Xia, Vinay I. Hegde, Koushik Pal, Xia Hua, Dale Gaines, Shane Patel, Jiangang He, Muratahan Aykol, Chris Wolverton   +8 more
doaj   +1 more source

A Computational Journey across Nitroxide Radicals: From Structure to Spectroscopic Properties and Beyond

Molecules, 2021
Nitroxide radicals are characterized by a long-lived open-shell electronic ground state and are strongly sensitive to the chemical environment, thus representing ideal spin probes and spin labels for paramagnetic biomolecules and materials.
Vincenzo Barone, Marco Fusè, Sandra Mónica Vieira Pinto, Nicola Tasinato   +3 more
doaj   +1 more source

Heavy-Electron Formation and Bipolaronic Transition in the Anharmonic Holstein Model

, 2012
The emergence of the bipolaronic phase and the formation of the heavy-electron state in the anharmonic Holstein model are investigated using the dynamical mean-field theory in combination with the exact diagonalization method.
Avila M. A., Avila M. A., Bauer J., Capone M., Costa W. B., Dahm T., Farias G. A., Freericks J. K., Freericks J. K., Freericks J. K., Fuse T., Fuse T., Fuse T., Georges A., Goto T., Goto T., Hattori K., Hattori K., Hattori K., Hattori K., Hiroi Z., Hotta T., Hotta T., Hotta T., Hotta T., Hotta T., Hotta T., Koller W., Kondo J., Kondo J., Kotegawa H., Matsuura T., Matsuura T., Meyer D., Mitsumoto K., Mitsumoto K., Mitsumoto K., Mitsumoto K., Nagao Y., Nemoto Y., Nemoto Y., Oshiba K., Oshiba K., Sales B. C., Sanada S., Umeo K., Verbist G., Vladár K., Vladár K., Vladár K., Yashiki S., Yashiki S., Yashiki S., Yonezawa S., Yonezawa S., Yotsuhashi S., Yu C. C.   +56 more
core   +1 more source

Accuracy and Reliability in the Simulation of Vibrational Spectra: A Comprehensive Benchmark of Energies and Intensities Issuing From Generalized Vibrational Perturbation Theory to Second Order (GVPT2)

Frontiers in Astronomy and Space Sciences, 2021
Vibrational spectroscopy represents an active frontier for the identification and characterization of molecular species in the context of astrochemistry and astrobiology. As new missions will provide more data over broader ranges and at higher resolution,
Qin Yang, Marco Mendolicchio, Vincenzo Barone, Julien Bloino   +3 more
doaj   +1 more source

Anharmonicity in one-dimensional electron-phonon system

, 2010
We investigate the effect of anharmonicity on the one-dimensional half-filled Holstein model by using the determinant quantum Monte Carlo method.
Blankenbecler R., Chatterjee A., Clay R. T., Dahm T., Dahm T., Dikande A. M., dos Santos R. R., Ejima S., Freericks J. K., Hardikar R. P., Hiroi Z., Hirsch J. E., Holstein T., Jeckelmann E., Kunes J., Kunes J., Lu Z., Mahan G. D., Otsuka Y., Peierls R., Takechi M., Voit J., Wu C. Q., Yamaura J., Yonezawa S., Yonezawa S., Yonezawa S.   +26 more
core   +1 more source

Effects of temperature and concentration of La in the form of A1 transverse optical phonon in the PbTiO3 system Efeitos da temperatura e concentração de La na forma de fótons ópticos transversais A1 no sistema PbTiO3

Cerâmica, 2012
The structural phase transition from ferroelectric to paraelectric was studied by Raman scattering in the ceramic lead titanate (PbTiO3) doped with lanthanum (La).
M. R. Joya, J. J. Barba-O, P. S. Pizani
doaj   +1 more source

Anharmonic Thermal Motion Modelling in the Experimental XRD Charge Density Determination of 1-Methyluracil at T = 23 K

Molecules, 2021
The experimental electron density distribution (EDD) of 1-methyluracil (1-MUR) was obtained by single crystal X-ray diffraction (XRD) experiments at 23 K.
Riccardo Destro, Pietro Roversi, Mario Barzaghi, Leonardo Lo Presti   +3 more
doaj   +1 more source

Generalized theory of spin fluctuations in itinerant electron magnets: crucial role of spin anharmonicity

, 2014
The paper critically overviews the recent developments of the theory of spin fluctuations (SF) in itinerant electron magnetism with particular emphasis on spin-fluctuation coupling or spin anharmonicity. It is argued that the conventional self-consistent
Solontsov, A.
core   +1 more source

Probing anharmonic properties of nuclear surface vibration by heavy-ion fusion reactions [PDF]

, 1997
Describing fusion reactions between ^{16}O and ^{154}Dy and, between ^{16}O and ^{144}Sm by the $sd-$ and $sdf-$ interacting boson model, we show that heavy-ion fusion reactions are strongly affected by anharmonic properties of nuclear surface vibrations
Balantekin A B, Balantekin A B, Balantekin A B, Beckerman M, Dasgupta M, Gatenby R A, Hagino K, Hagino K, K Hagino, Morton C R, N Takigawa, S Kuyucak, Takigawa N   +12 more
core   +2 more sources