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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

491

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2

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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

584

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1

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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

760

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Physical Chemistry

Working Paper

Disentangling Coupling Effects in the Infrared Spectra of Liquid Water

Kelly M. Hunter, Farnaz A. Shakib, Paesani Lab

Version 1 posted 12 October 2018

767

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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

1,471

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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

619

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1

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Physical Chemistry

Working Paper

Molecular Level Interpretation of Vibrational Spectra of Ordered Ice Phases

Daniel R. Moberg, Peter J. Sharp, Paesani Lab

Version 1 posted 29 August 2018

549

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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

814

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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

1,202

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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

741

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42 results in vibrational spectroscopy in Keywords: vibrational spectroscopy

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

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

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

Disentangling Coupling Effects in the Infrared Spectra of Liquid Water

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

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

Molecular Level Interpretation of Vibrational Spectra of Ordered Ice Phases

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

On the Choice of Coordinates in Anharmonic Theoretical Vibrational Spectroscopy

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

42 results in Keywords: vibrational spectroscopy