A comprehensive study of the molecular vibrations in solid-state benzylic amide [2]catenane

2019 ◽  
Vol 21 (35) ◽  
pp. 19538-19547 ◽  
Author(s):  
Carlos Romero-Muñiz ◽  
Denís Paredes-Roibás ◽  
Antonio Hernanz ◽  
José María Gavira-Vallejo
Keyword(s):  
Solid State ◽  
Infrared Spectrum ◽  
First Principles ◽  
Normal Modes ◽  
Molecular Vibrations ◽  
First Principles Calculations ◽  
Internal Coordinates ◽  
Mechanical Bonds ◽  
Molecular Solid ◽  
Comprehensive Study

In this work we record and assign the infrared spectrum of benzylic amide [2]catenane, a molecular solid owning mechanical bonds. By means of first-principles calculations we analyze over 1000 normal modes in terms of the usual internal coordinates.

scholarly journals Ion Dynamics and CO2 Absorption Properties of Nb-, Ta-, and Y-Doped Li2ZrO3 Studied by Solid-State NMR, Thermogravimetry, and First-Principles Calculations

2017 ◽  
Vol 121 (40) ◽  
pp. 21877-21886 ◽  
Author(s):  
Matthew T. Dunstan ◽  
Hannah Laeverenz Schlogelhofer ◽  
John M. Griffin ◽  
Matthew S. Dyer ◽  
Michael W. Gaultois ◽  
...  
Keyword(s):  
Solid State ◽  
First Principles ◽  
Solid State Nmr ◽  
Co2 Absorption ◽  
Ion Dynamics ◽  
First Principles Calculations ◽  
Absorption Properties

scholarly journals Combining solid-state NMR spectroscopy with first-principles calculations – a guide to NMR crystallography

2016 ◽  
Vol 52 (45) ◽  
pp. 7186-7204 ◽  
Author(s):  
Sharon E. Ashbrook ◽  
David McKay
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
First Principles ◽  
Solid State Nmr ◽  
Nmr Spectra ◽  
First Principles Calculations ◽  
Recent Developments ◽  
Future Potential ◽  
Nmr Crystallography

DFT calculations are an important tool in assigning and interpreting NMR spectra of solids: we discuss recent developments and their future potential in the context of NMR crystallography.

scholarly journals Probing Solid–Solid Interfacial Reactions in All-Solid-State Sodium-Ion Batteries with First-Principles Calculations

2017 ◽  
Vol 30 (1) ◽  
pp. 163-173 ◽  
Author(s):  
Hanmei Tang ◽  
Zhi Deng ◽  
Zhuonan Lin ◽  
Zhenbin Wang ◽  
Iek-Heng Chu ◽  
...  
Keyword(s):  
Solid State ◽  
First Principles ◽  
Interfacial Reactions ◽  
Sodium Ion ◽  
Sodium Ion Batteries ◽  
First Principles Calculations

Discrete breathers modeling from first principles in graphene and in classical approximation in fcc Ni: Comparison

2019 ◽  
Vol 04 (02) ◽  
pp. 1950002 ◽  
Author(s):  
Ivan P. Lobzenko
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
High Frequency ◽  
Normal Modes ◽  
Nonlinear Normal Modes ◽  
First Principles Calculations ◽  
Discrete Breathers ◽  
Points Of View ◽  
Nonlinear Normal ◽  
Dynamics Simulations

Properties of discrete breathers are discussed from two points of view: (I) the ab initio modeling in graphene and (II) classical molecular dynamics simulations in the ace-centered cubic (fcc) Ni. In the first (I) approach, the possibility of exciting breathers depends on the strain applied to the graphene sheet. The uniaxial strain leads to opening the gap in the phonon band and, therefore, the existence of breathers with frequencies within the gap. In the second (II) approach, the structure of fcc Ni supports breathers of another kind, which possess a hard nonlinearity type. It is shown that particular high frequency normal mode can be used to construct the breather by means of overlaying a spherically symmetrical function, the maximum of which coincides with the breather core. The approach of breathers excitation based on nonlinear normal modes is independent of the level of approximation. Even though breathers could be obtained both in classical and first-principles calculations, each case has advantages and shortcomings, that are compared in the present work.

Bulk properties and transport mechanisms of a solid state antiperovskite Li-ion conductor Li3OCl: insights from first principles calculations

2018 ◽  
Vol 6 (3) ◽  
pp. 1150-1160 ◽  
Author(s):  
Musheng Wu ◽  
Bo Xu ◽  
Xueling Lei ◽  
Kelvin Huang ◽  
Chuying Ouyang
Keyword(s):  
Solid State ◽  
Systematic Study ◽  
First Principles ◽  
First Principles Calculations ◽  
Transport Mechanisms ◽  
Bulk Properties ◽  
Ion Conductor ◽  
Fast Ion Conductor ◽  
Li Ion ◽  
Fast Ion

Systematic study on bulk properties, defect chemistry and Li-ion transport mechanisms of a Li3OCl fast-ion conductor.

The Polar Phase of NaNbO3: A Combined Study by Powder Diffraction, Solid-State NMR, and First-Principles Calculations

2010 ◽  
Vol 132 (25) ◽  
pp. 8732-8746 ◽  
Author(s):  
Karen E. Johnston ◽  
Chiu C. Tang ◽  
Julia E. Parker ◽  
Kevin S. Knight ◽  
Philip Lightfoot ◽  
...  
Keyword(s):  
Solid State ◽  
Powder Diffraction ◽  
First Principles ◽  
Solid State Nmr ◽  
Polar Phase ◽  
First Principles Calculations

Wavelength-dependent optical transition mechanisms for light-harvesting of perovskite MAPbI3 solar cells using first-principles calculations

2016 ◽  
Vol 4 (23) ◽  
pp. 5248-5254 ◽  
Author(s):  
Hsin-An Chen ◽  
Ming-Hsien Lee ◽  
Chun-Wei Chen
Keyword(s):  
Solar Cells ◽  
Solid State ◽  
High Power ◽  
First Principles ◽  
Light Harvesting ◽  
Optical Transition ◽  
Power Conversion ◽  
First Principles Calculations ◽  
Inorganic Perovskite ◽  
Conversion Efficiencies

The recently emerging class of solid-state hybrid organic–inorganic perovskite-based solar cells has demonstrated remarkably high power conversion efficiencies of up to ∼20%.

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