The role of terahertz polariton absorption in the characterization of crystalline iron sulfate hydrates

Solid-state density functional theory indicates that polariton absorption plays a central role in understanding the identifying terahertz-frequency spectral features of hydrated iron sulfate compounds.

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Identifying and explaining vibrational modes of quinacridones via temperature-resolved terahertz spectroscopy: absorption experiments and solid-state density functional theory simulations

Physical Chemistry Chemical Physics ◽

10.1039/d0cp03150j ◽

2020 ◽

Vol 22 (35) ◽

pp. 19672-19679 ◽

Cited By ~ 1

Author(s):

A. D. Squires ◽

Adam J. Zaczek ◽

R. A. Lewis ◽

Timothy M. Korter

Keyword(s):

Density Functional Theory ◽

Solid State ◽

Density Functional ◽

Terahertz Spectroscopy ◽

State Density ◽

Spectral Features ◽

Thermal Contraction ◽

Vibrational Modes ◽

Functional Theory

New spectral features and anomalous shifting of vibrational modes of beta quinacridone are revealed, unusual thermal contraction the likely origin.

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Synthesis and Characterization of Nanostructured Magnesium Oxide: Insight from Solid-State Density Functional Theory Calculations

Journal of Inorganic and Organometallic Polymers and Materials ◽

10.1007/s10904-016-0411-x ◽

2016 ◽

Vol 26 (6) ◽

pp. 1413-1420 ◽

Cited By ~ 11

Author(s):

Neetu Singh ◽

Prabhat Kumar Singh ◽

Anuradha Shukla ◽

Satyendra Singh ◽

Poonam Tandon

Keyword(s):

Density Functional Theory ◽

Solid State ◽

Magnesium Oxide ◽

Density Functional ◽

Density Functional Theory Calculations ◽

State Density ◽

Synthesis And Characterization ◽

Functional Theory

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Computationally Assisted (Solid-State Density Functional Theory) Structural (X-ray) and Vibrational Spectroscopy (FT-IR, FT-RS, TDs-THz) Characterization of the Cardiovascular Drug Lacidipine

Crystal Growth & Design ◽

10.1021/acs.cgd.5b00251 ◽

2015 ◽

Vol 15 (6) ◽

pp. 2817-2830 ◽

Cited By ~ 10

Author(s):

Kacper Drużbicki ◽

Jadwiga Mielcarek ◽

Anna Kiwilsza ◽

Loic Toupet ◽

Eric Collet ◽

...

Keyword(s):

Density Functional Theory ◽

Solid State ◽

Vibrational Spectroscopy ◽

Density Functional ◽

State Density ◽

Cardiovascular Drug ◽

Functional Theory ◽

X Ray ◽

Ft Ir

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Understanding the Terahertz Spectra of Crystalline Pharmaceuticals: Terahertz Spectroscopy and Solid-State Density Functional Theory Study of (S)-(+)-Ibuprofen and (RS)-Ibuprofen

Journal of Pharmaceutical Sciences ◽

10.1002/jps.22339 ◽

2011 ◽

Vol 100 (3) ◽

pp. 1116-1129 ◽

Cited By ~ 50

Author(s):

Matthew D. King ◽

William D. Buchanan ◽

Timothy M. Korter

Keyword(s):

Density Functional Theory ◽

Solid State ◽

Density Functional ◽

Terahertz Spectroscopy ◽

State Density ◽

Density Functional Theory Study ◽

Functional Theory

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A solid-state density functional theory investigation of the effect of metal substitution (Metal=Mn, Cd, Co) on the terahertz spectra of isomorphous molecular metal 5-(4-pyridyl)tetrazolato complexes

Journal of Molecular Structure ◽

10.1016/j.molstruc.2013.05.055 ◽

2013 ◽

Vol 1048 ◽

pp. 214-222 ◽

Cited By ~ 4

Author(s):

Steven Pellizzeri ◽

Ewelina M. Witko ◽

Timothy M. Korter ◽

Jon Zubieta

Keyword(s):

Density Functional Theory ◽

Solid State ◽

Density Functional ◽

State Density ◽

Metal Substitution ◽

Functional Theory

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Investigation of the Low-Frequency Vibrations of Crystalline Tartaric Acid Using Terahertz Spectroscopy and Solid-State Density Functional Theory

The Journal of Physical Chemistry A ◽

10.1021/jp204854e ◽

2011 ◽

Vol 115 (35) ◽

pp. 10052-10058 ◽

Cited By ~ 17

Author(s):

Ewelina M. Witko ◽

Timothy M. Korter

Keyword(s):

Density Functional Theory ◽

Solid State ◽

Tartaric Acid ◽

Density Functional ◽

Terahertz Spectroscopy ◽

Low Frequency ◽

State Density ◽

Functional Theory

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Multinuclear Solid-State Nuclear Magnetic Resonance and Density Functional Theory Characterization of Interaction Tensors in Taurine

The Journal of Physical Chemistry A ◽

10.1021/jp210844t ◽

2012 ◽

Vol 116 (3) ◽

pp. 1008-1014 ◽

Cited By ~ 29

Author(s):

Luke A. O’Dell ◽

Christopher I. Ratcliffe ◽

Xianqi Kong ◽

Gang Wu

Keyword(s):

Density Functional Theory ◽

Nuclear Magnetic Resonance ◽

Solid State ◽

Magnetic Resonance ◽

Density Functional ◽

Functional Theory ◽

Nuclear Magnetic

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Modified Corrections for London Forces in Solid-State Density Functional Theory Calculations of Structure and Lattice Dynamics of Molecular Crystals

The Journal of Physical Chemistry A ◽

10.1021/jp303746a ◽

2012 ◽

Vol 116 (25) ◽

pp. 6927-6934 ◽

Cited By ~ 20

Author(s):

Matthew D. King ◽

Timothy M. Korter

Keyword(s):

Density Functional Theory ◽

Solid State ◽

Lattice Dynamics ◽

Density Functional ◽

Molecular Crystals ◽

Density Functional Theory Calculations ◽

State Density ◽

Functional Theory

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Towards the low-sensitive and high-energetic co-crystal explosive CL-20/TNT: from intermolecular interactions to structures and properties

Physical Chemistry Chemical Physics ◽

10.1039/c8cp01841c ◽

2018 ◽

Vol 20 (25) ◽

pp. 17253-17261 ◽

Cited By ~ 12

Author(s):

Xiu-Qing Zhang ◽

Jiao-Nan Yuan ◽

Gurudeeban Selvaraj ◽

Guang-Fu Ji ◽

Xiang-Rong Chen ◽

...

Keyword(s):

Density Functional Theory ◽

Solid State ◽

Molecular Dynamic ◽

Density Functional ◽

Md Simulations ◽

State Density ◽

Structure Property ◽

Functional Theory ◽

Interaction Structure ◽

Structures And Properties

Employing molecular dynamic (MD) simulations and solid-state density functional theory (DFT), we carried out thorough studies to understand the interaction-structure–property interrelationship of the co-crystal explosive 1 : 1 CL-20 : TNT.

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