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Physical Chemistry

Working Paper

Quantifying Hexafluoroisopropanol’s H-Bond Donor Ability: Infrared Photodissociation Spectroscopy of Halide Anion HFIP Complexes

Milena Barp, Florian Kreuter, Qian-Rui Huang, Jiaye Jin, Franka. E. Ninov, Jer-Lai Kuo, Ralf Tonner-Zech, Knut R Asmis

Version 1 posted 13 December 2024

71

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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

586

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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

631

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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

1,226

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Materials Chemistry

Working Paper

Water dissociation on NiOOH in alkaline water electrolysis improves with increasing alkali metal cation size

Julia Gallenberger, Clara Gohlke, Marie Neumann, Anna Mechler, Jan Philipp Hofmann

Version 1 posted 29 November 2024

158

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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

789

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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

668

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1

Citations

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

800

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Physical Chemistry

Working Paper

Diagonal Born-Oppenheimer Corrections to the Ground Electronic State Potential Energy Surfaces of Ozone: Improvement of Ab Initio Vibrational Band Centers for the 16O3, 17O3 and 18O3 Isotopologues

Attila Tajti, Péter Szalay, Roman V. Kochanov, Vladimir G. Tyuterev

Version 1 posted 07 May 2020

350

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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

847

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53 results in vibrational spectroscopy in Keywords: vibrational spectroscopy

Quantifying Hexafluoroisopropanol’s H-Bond Donor Ability: Infrared Photodissociation Spectroscopy of Halide Anion HFIP Complexes

Molecular Level Interpretation of Vibrational Spectra of Ordered Ice Phases

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

Water dissociation on NiOOH in alkaline water electrolysis improves with increasing alkali metal cation size

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

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

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

Diagonal Born-Oppenheimer Corrections to the Ground Electronic State Potential Energy Surfaces of Ozone: Improvement of Ab Initio Vibrational Band Centers for the 16O3, 17O3 and 18O3 Isotopologues

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

53 results in Keywords: vibrational spectroscopy