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Physical Chemistry

Working Paper

Thermoelasticity in Organic Semiconductors Determined with Terahertz Spectroscopy and Quantum Quasi-Harmonic Simulations

Peter A. Banks, Jefferson Maul, Mark T. Mancini, Adam C. Whalley, Alessandro Erba, Michael Ruggiero

Version 1 posted 03 April 2020

763

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Physical Chemistry

Working Paper

The Necessity of Periodic Boundary Conditions for the Accurate Calculation of Crystalline Terahertz Spectra

Peter Banks, Luke burgess, Michael Ruggiero

Version 1 posted 24 December 2020

501

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2

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Physical Chemistry

Working Paper

Quantum Mechanical Interpretation of the Ultra-Low Energy Methyl-Rotation Dynamics in Porous Metal-Organic Frameworks Probed by Low-Frequency Vibrational Spectroscopy and ab initio Simulations

Qi Li, Adam J. Zaczek, Timothy M. Korter, J. Axel Zeitler, Michael T. Ruggiero

Version 1 posted 19 March 2018

988

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Physical Chemistry

Working Paper

Assessing the Performance of Density Functional Theory Methods on the Prediction of Low-Frequency Vibrational Spectra

Peter Banks, Zihui Song, Michael Ruggiero

Version 1 posted 24 January 2020

618

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1

Citations

Physical Chemistry

Working Paper

The Calculation of the Infrared and Terahertz Spectrum of Sodium Peroxodisulfate.

John Kendrick, Andrew Burnett

Version 1 posted 05 July 2019

676

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Physical Chemistry

Working Paper

Probing the Mechanochemistry of Metal-Organic Frameworks with Low-Frequency Vibrational Spectroscopy

Wei Zhang, Jefferson Maul, Diana Vulpe, Peyman Z. Moghadam, David Fairen-jimenez, Daniel M. Mittleman, J. Axel Zeitler, Alessandro Erba, Michael Ruggiero

Version 1 posted 10 May 2018

663

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1

Citations

Physical Chemistry

Working Paper

Spatially Resolving Anharmonic Lattice Dynamics in Molecular Crystals With X-Ray Diffraction and Terahertz Spectroscopy

Martin Hutereau, Peter Banks, Ben Slater, J. Axel Zeitler, Andrew Bond, Michael Ruggiero

Version 1 posted 20 November 2019

517

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Materials Science

Working Paper

Understanding the emergence of the boson peak in molecular glasses

Mario González-Jiménez, Trent Barnard, Ben Russell, Nikita Tukachev, Uroš Javornik, Laure-Anne Hayes, Andrew Farrell, Sarah Guinane, Hans Senn, Andrew Smith, Martin Wilding, Gregor Mali, Motohiro Nakano, Yuji Miyazaki, Paul McMillan, Gabriele Sosso, Klaas Wynne

Version 4 posted 16 December 2022

609

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Physical Chemistry

Working Paper

Exploring the Stability and Disorder in the Polymorphs of L-Cysteine through Density Functional Theory and Vibrational Spectroscopy

John Kendrick, Andrew Burnett

Version 1 posted 28 March 2023

153

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Materials Chemistry

Working Paper

Untangling the Fundamental Electronic Origins of Non-Local Electron-Phonon Coupling in Organic Semiconductors

Peter Banks, Gabriele D'Avino, Guillaume Schweicher, Jeff Armstrong, Chrisitian Ruzie, Jong Won Chung, Chizuru Sawabe, Jeong-Il Park, Toshihiro Okamoto, Jun Takeya, Henning Sirringhaus, Michael Ruggiero

Version 1 posted 05 April 2023

259

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14 results in terahertz in Keywords: terahertz

Thermoelasticity in Organic Semiconductors Determined with Terahertz Spectroscopy and Quantum Quasi-Harmonic Simulations

The Necessity of Periodic Boundary Conditions for the Accurate Calculation of Crystalline Terahertz Spectra

Quantum Mechanical Interpretation of the Ultra-Low Energy Methyl-Rotation Dynamics in Porous Metal-Organic Frameworks Probed by Low-Frequency Vibrational Spectroscopy and ab initio Simulations

Assessing the Performance of Density Functional Theory Methods on the Prediction of Low-Frequency Vibrational Spectra

The Calculation of the Infrared and Terahertz Spectrum of Sodium Peroxodisulfate.

Probing the Mechanochemistry of Metal-Organic Frameworks with Low-Frequency Vibrational Spectroscopy

Spatially Resolving Anharmonic Lattice Dynamics in Molecular Crystals With X-Ray Diffraction and Terahertz Spectroscopy

Understanding the emergence of the boson peak in molecular glasses

Exploring the Stability and Disorder in the Polymorphs of L-Cysteine through Density Functional Theory and Vibrational Spectroscopy

Untangling the Fundamental Electronic Origins of Non-Local Electron-Phonon Coupling in Organic Semiconductors

14 results in Keywords: terahertz