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Physical Chemistry

Working Paper

High-Resolution Photoelectron Spectroscopy of the Pyridinide Isomers

Jessalyn DeVine, Mark Babin, Katherine Blackford, Daniel Neumark

Version 1 posted 26 July 2019

409

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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

770

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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

785

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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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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

859

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Physical Chemistry

Working Paper

Infrared Signatures of Isomer Selectivity and Symmetry Breaking in the Cs+(H2O)3 Complex Using Many-Body Potential Energy Functions

Marc Riera, Justin J. Talbot, Ryan P. Steele, Paesani Lab

Version 1 posted 12 May 2020

326

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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

508

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Physical Chemistry

Working Paper

Boosting Self-interaction of Molecular Vibrations under Ultra-strong Coupling Condition

Akhila Kadyan, Anil Shaji, Jino George

Version 1 posted 22 February 2021

326

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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

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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44 results in Vibrational Spectroscopy in Keywords: Vibrational Spectroscopy

High-Resolution Photoelectron Spectroscopy of the Pyridinide Isomers

Disentangling Coupling Effects in the Infrared Spectra of Liquid Water

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

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

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

Infrared Signatures of Isomer Selectivity and Symmetry Breaking in the Cs+(H2O)3 Complex Using Many-Body Potential Energy Functions

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

Boosting Self-interaction of Molecular Vibrations under Ultra-strong Coupling Condition

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

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

44 results in Keywords: Vibrational Spectroscopy