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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

Environment- and Conformation-Induced Frequency Shifts of C–D Vibrational Stark Probes in NAD(P)H Cofactors

Steven Fried, Srijit Mukherjee, Yuezhi Mao, Steven Boxer

Version 1 posted 26 August 2024

161

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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

269

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Theoretical and Computational Chemistry

Working Paper

Boosting the Modeling of InfraRed and Raman Spectra of Bulk Phase Chromophores with Machine Learning

Abir KEBABSA, François MAUREL, Éric BRÉMOND

Version 2 posted 18 July 2024

192

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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

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

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

Disentangling Coupling Effects in the Infrared Spectra of Liquid Water

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

Version 1 posted 12 October 2018

837

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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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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

511

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2

Citations

Refine Search

53 results in Vibrational Spectroscopy in Keywords: Vibrational Spectroscopy

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

Environment- and Conformation-Induced Frequency Shifts of C–D Vibrational Stark Probes in NAD(P)H Cofactors

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

Boosting the Modeling of InfraRed and Raman Spectra of Bulk Phase Chromophores with Machine Learning

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

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

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

Disentangling Coupling Effects in the Infrared Spectra of Liquid Water

On the Choice of Coordinates in Anharmonic Theoretical Vibrational Spectroscopy

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

53 results in Keywords: Vibrational Spectroscopy