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Cationic Gold(II) Complexes: Experimental and Theoretical Study

Jaya Mehara, Adarsh Koovakattil Surendran, Teun van Wieringen, Deeksha Setia, Cina Foroutan-Nejad, Michal Straka, Lubomir Rulisek, Jana Roithova

Version 1 posted 10 June 2022

299

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Physical Chemistry

Working Paper

Solvent Organization and Electrostatics Tuned by Solute Electronic Structure: Amide vs. Non-Amide Carbonyls

Steven Fried, Chu Zheng, Yuezhi Mao, Thomas Markland, Steven Boxer

Version 1 posted 04 May 2022

409

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Physical Chemistry

Working Paper

Hydroxy-bridged Active Site States of [NiFe]-Hydrogenase Unraveled by Cryogenic Vibrational Spectroscopy and DFT Computations

Giorgio Caserta, Vladimir Pelmenschikov, Christian Lorent, Armel F.Tadjoung Waffo, Sagie Katz, Lars Lauterbach, Janna Schoknecht, Hongxin Wang, Yoshitaka Yoda, Kenji Tamasaku, Martin Kaupp, Peter Hildebrandt, Oliver Lenz, Stephen P. Cramer, Ingo Zebger

Version 1 posted 15 October 2020

389

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Physical Chemistry

Working Paper

Similarity scores of vibrational spectra reveal the atomistic structure of pentapeptides in multiple basins

Hiroki Otaki, Shun-ichi Ishiuchi, Masaaki Fujii, Yuji Sugita, Kiyoshi Yagi

Version 1 posted 24 February 2023

114

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Physical Chemistry

Working Paper

Unusual Confinement-Induced Basicity and Proton-Mediated CH Activity of an Adipic Acid-Ammonium Cluster

John Kreinbihl, Nicoline Frederiks, Kathleen Nickson, Emily Racow, Melanie Chiu, Christopher Johnson

Version 2 posted 07 November 2022

147

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Chemical Education

Working Paper

Machine learning for functional group identification in vibrational spectroscopy: A pedagogical lab for undergraduate chemistry students

Elizabeth Thrall, Seung Eun Lee, Joshua Schrier, Yijun Zhao

Version 1 posted 22 June 2021

407

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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

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

330

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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

Role of Raman Modes in Polariton Relaxation Process

Oliver Hirschmann, Harsh H. Bhakta, Wei Xiong

Version 1 posted 13 March 2023

261

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Refine Search

42 results in Vibrational Spectroscopy in Keywords: Vibrational Spectroscopy

Cationic Gold(II) Complexes: Experimental and Theoretical Study

Solvent Organization and Electrostatics Tuned by Solute Electronic Structure: Amide vs. Non-Amide Carbonyls

Hydroxy-bridged Active Site States of [NiFe]-Hydrogenase Unraveled by Cryogenic Vibrational Spectroscopy and DFT Computations

Similarity scores of vibrational spectra reveal the atomistic structure of pentapeptides in multiple basins

Unusual Confinement-Induced Basicity and Proton-Mediated CH Activity of an Adipic Acid-Ammonium Cluster

Machine learning for functional group identification in vibrational spectroscopy: A pedagogical lab for undergraduate chemistry students

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

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

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

Role of Raman Modes in Polariton Relaxation Process

42 results in Keywords: Vibrational Spectroscopy