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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

602

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1

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Physical Chemistry

Working Paper

On the Choice of Coordinates in Anharmonic Theoretical Vibrational Spectroscopy

Paweł T. Panek, Adrian Hoeske, Christoph R. Jacob

Version 2 posted 29 November 2018

1,210

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Physical Chemistry

Working Paper

Neither Solid Nor Liquid Nor Vapor: Hydrogen Bonding Structure of Water Confined in Metal-Organic Frameworks with Open Metal Sites

Adam Rieth, Kelly M. Hunter, Mircea Dinca, Paesani Lab

Version 1 posted 02 May 2019

787

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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

755

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Physical Chemistry

Working Paper

Isomeric Equilibria, Nuclear Quantum Effects, and Vibrational Spectra of M+(H2O)n=1−3 Clusters, with M = Li, Na, K, Rb, and Cs, Through Many-Body Representations

Marc Riera, Sandra E. Brown, Paesani Lab

Version 1 posted 07 May 2018

763

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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

512

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Physical Chemistry

Working Paper

Coherent Phonon Catalysts: Lattice Vibrations Drive a Photoinduced Phase Transition in a Molecular Crystal

Christopher Rich, Renee Frontiera

Version 1 posted 20 January 2020

763

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Physical Chemistry

Working Paper

The Significance of the Amorphous Potential Energy Landscape for Dictating Glassy Dynamics and Driving Solid-State Crystallisation

Michael T. Ruggiero, Marcin Krynski, Eric Ofosu Kissi, Juraj Sibik, Daniel Markl, Nicholas Y. Tan, Denis Arslanov, Wim van der Zande, Britta Redlich, Timothy M. Korter, Holger Grohganz, Korbinian Lobmann, Thomas Rades, Stephen R. Elliott, J. Axel Zeitler

Version 2 posted 29 September 2017

1,475

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Physical Chemistry

Working Paper

Bulk Contributions Modulate the Sum-Frequency Generation Spectra of Interfacial Water on Model Sea-Spray Aerosols

Sandeep K. Reddy, Raphael Thiraux, Bethany A. Wellen Rudd, Lu Lin, Tehseen Adel, Tatsuya Joutsuka, Franz M. Geiger, Heather C. Allen, Akihiro Morita, Paesani Lab

Version 1 posted 03 January 2018

821

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Biological and Medicinal Chemistry

Working Paper

Spectroscopic investigations under whole cell conditions provide new insight into the metal hydride chemistry of [FeFe]-hydrogenase

Lívia S. Mészáros, Pierre Ceccaldi, Marco Lorenzi, Holly J. Redman, Emanuel Pfitzner, Joachim Heberle, Moritz Senger, Sven T. Stripp, Gustav Berggren

Version 2 posted 29 January 2020

868

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46 results in Vibrational Spectroscopy in Keywords: Vibrational Spectroscopy

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

On the Choice of Coordinates in Anharmonic Theoretical Vibrational Spectroscopy

Neither Solid Nor Liquid Nor Vapor: Hydrogen Bonding Structure of Water Confined in Metal-Organic Frameworks with Open Metal Sites

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

Isomeric Equilibria, Nuclear Quantum Effects, and Vibrational Spectra of M+(H2O)n=1−3 Clusters, with M = Li, Na, K, Rb, and Cs, Through Many-Body Representations

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

Coherent Phonon Catalysts: Lattice Vibrations Drive a Photoinduced Phase Transition in a Molecular Crystal

The Significance of the Amorphous Potential Energy Landscape for Dictating Glassy Dynamics and Driving Solid-State Crystallisation

Bulk Contributions Modulate the Sum-Frequency Generation Spectra of Interfacial Water on Model Sea-Spray Aerosols

Spectroscopic investigations under whole cell conditions provide new insight into the metal hydride chemistry of [FeFe]-hydrogenase

46 results in Keywords: Vibrational Spectroscopy