Theoretical Modeling of Interface Specific Vibrational Spectroscopy:  Methods and Applications to Aqueous Interfaces

2006 ◽  
Vol 106 (4) ◽  
pp. 1234-1258 ◽  
Author(s):  
Angela Perry ◽  
Christine Neipert ◽  
Brian Space ◽  
Preston B. Moore
Keyword(s):  
Vibrational Spectroscopy ◽  
Theoretical Modeling ◽  
Aqueous Interfaces

Hydrogen order at the surface of ice Ih revealed by vibrational spectroscopy

2020 ◽  
Vol 56 (33) ◽  
pp. 4563-4566 ◽  
Author(s):  
Yuki Nojima ◽  
Yuki Shioya ◽  
Hajime Torii ◽  
Shoichi Yamaguchi
Keyword(s):  
Vibrational Spectroscopy ◽  
Sum Frequency Generation ◽  
Theoretical Modeling ◽  
Sum Frequency ◽  
Sum Frequency Generation Spectroscopy ◽  
Frequency Generation

A combination of heterodyne-detected sum frequency generation spectroscopy and theoretical modeling elucidates that the surface of ice Ih at 100 K has hydrogen order with the OH group pointing upward to the air (“H-up” orientation).

scholarly journals Decoding the molecular water structure at complex interfaces through surface-specific spectroscopy of the water bending mode

2020 ◽  
Vol 22 (19) ◽  
pp. 10934-10940 ◽  
Author(s):  
Takakazu Seki ◽  
Chun-Chieh Yu ◽  
Xiaoqing Yu ◽  
Tatsuhiko Ohto ◽  
Shumei Sun ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Vibrational Spectroscopy ◽  
Water Structure ◽  
Molecular Water ◽  
Interfacial Water ◽  
Aqueous Interfaces ◽  
Bonding Structure ◽  
Bending Mode ◽  
Solid Water

The water bending mode vibrational spectroscopy provides a new avenue for unveiling the hydrogen bonding structure of interfacial water at complex aqueous interfaces such as solid–water and bio–water interfaces.

The role of ligands in electron transport in nanocrystal solids

Nanoscale ◽  
2020 ◽  
Vol 12 (45) ◽  
pp. 23028-23035
Author(s):  
Artem R. Khabibullin ◽  
Alexander L. Efros ◽  
Steven C. Erwin
Keyword(s):  
Electron Transport ◽  
Theoretical Modeling

Theoretical modeling of wavefunction overlap in nanocrystal solids elucidates the important role played by ligands in electron transport.

Hysteresis in spectral state transitions – a challenge for theoretical modeling

2005 ◽  
Vol 432 (1) ◽  
pp. 181-187 ◽  
Author(s):  
E. Meyer-Hofmeister ◽  
B. F. Liu ◽  
F. Meyer
Keyword(s):  
Theoretical Modeling ◽  
State Transitions ◽  
Spectral State

VIBRATIONAL SPECTROSCOPY, RESONANCE FRACTION AND MOLECULAR MOTION

1974 ◽  
Vol 35 (C6) ◽  
pp. C6-131-C6-137 ◽  
Author(s):  
Y. HAZONY ◽  
R. H. HERBER
Keyword(s):  
Vibrational Spectroscopy ◽  
Molecular Motion

Epistemological Status of Models and Thought Experiments in Economics

2015 ◽  
pp. 123-140 ◽  
Author(s):  
O. Koshovets ◽  
T. Varkhotov
Keyword(s):  
Natural Science ◽  
Thought Experiment ◽  
Thought Experiments ◽  
Theoretical Modeling ◽  
Epistemological Status ◽  
Epistemological Analysis ◽  
Field Of Inquiry

The paper considers the analogy of theoretical modeling and thought experiment in economics. The authors provide historical and epistemological analysis of thought experiments and their relations to the material experiments in natural science. They conclude that thought experiments as instruments are used both in physics and in economics, but in radically different ways. In the natural science, a thought experiment is tightly connected to the material experimentation, while in economics it is used in isolation. Material experiments serve as a means to demonstrate the reality, while thought experiments cannot be a full-fledged instrument of studying the reality. Rather, they constitute the instrument of structuring the field of inquiry.

Theoretical modeling of the regular olivine intergrowths in the mimetic paramorphosis after ringwoodite and wadsleyite

2018 ◽  
pp. 3-12
Author(s):  
B. B. Shkursky
Keyword(s):  
Transition Zone ◽  
Theoretical Modeling ◽  
Mantle Transition Zone ◽  
Misorientation Angles

Theoretical modeling of regular olivine grains misorientations in mimetic paramorphoses after ringwoodite and wadsleyite, the formation of which during the ascension of matter from the Mantle Transition Zone is expected, has been carried out. The coordinates of the misorientation axes and the misorientation angles, characterizing 10 operations of alignment in the pair intergrowths of olivine grains, eight of which are twins, are calculated. Possible conditions for the formation of mimetic paramorphoses predicted here, and the chances of their persistence are discussed. The calculated orientations are compared with the known twinning laws of olivine.

X-ray Structure Refinement and Vibrational Spectroscopy of Ca8Gd2 (PO4)6 O2

2013 ◽  
Vol 12 (10) ◽  
pp. 719-726
Author(s):  
R. Ayadi ◽  
Mohamed Boujelbene ◽  
T. Mhiri
Keyword(s):  
Solid State ◽  
General Formula ◽  
Vibrational Spectroscopy ◽  
Powder Diffraction ◽  
Infrared Spectra ◽  
Solid State Reaction ◽  
Structure Refinement ◽  
Unit Cell ◽  
Cell Group ◽  
X Ray

The present paper is interested in the study of compounds from the apatite family with the general formula Ca10 (PO4)6A2. It particularly brings to light the exploitation of the distinctive stereochemistries of two Ca positions in apatite. In fact, Gd-Bearing oxyapatiteCa8 Gd2 (PO4)6O2 has been synthesized by solid state reaction and characterized by X-ray powder diffraction. The site occupancies of substituents is0.3333 in Gd and 0.3333 for Ca in the Ca(1) position and 0. 5 for Gd in the Ca (2) position.  Besides, the observed frequencies in the Raman and infrared spectra were explained and discussed on the basis of unit-cell group analyses.

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