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Theoretical and Computational Chemistry

Working Paper

A protocol for the investigation of the IVR problem: The isomerization of HONO as a case of study

Leonardo José Duarte, Claudio M. Nunes, Rui Fausto, Ataualpa A. C. Braga

Version 3 posted 25 October 2024

282

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Materials Science

Review

q-BWF functions to deconvolute the attenuated total reflectance infrared spectra of the barite-group minerals

Amelia Carolina Sparavigna

Version 1 posted 17 September 2024

79

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Catalysis

Working Paper

Water-assisted generation of catalytic interface: The case of interfacial Pt-FeOx(OH)y sites active in preferential carbon monoxide oxidation

Ilia I. Sadykov, Dennis Palagin, Frank Krumeich, Igor V. Plokhikh, Jeroen A. van Bokhoven, Maarten Nachtegaal, Olga V. Safonova

Version 1 posted 05 September 2023

210

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Materials Science

Working Paper

Ti3C2Tx MXene Thin Films and Intercalated Species Characterized by IR-to-UV Broadband Ellipsometry

Andreas Furchner, Tetiana Parker, Vincent Mauchamp, Simon Hurand, Julian Plaickner, Jörg Rappich, Aline Alencar Emerenciano, Karsten Hinrichs, Yury Gogotsi, Tristan Petit

Version 1 posted 18 October 2024

576

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Inorganic Chemistry

Working Paper

Binding of exogenous cyanide reveals new active-site states in [FeFe] hydrogenases

Maria Alessandra Martini, Konstantin Bikbaev, Yunjie Pang, Christian Lorent, Charlotte Wiemann, Nina Breuer, Ingo Zebger, Serena DeBeer, Ingrid Span, Ragnar Bjornsson, James A. Birrell, Patricia Rodriguez Macia

Version 1 posted 09 November 2022

361

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Analytical Chemistry

Working Paper

Setting New Benchmarks in AI-driven Infrared Structure Elucidation

Marvin Alberts, Federico Zipoli, Teodoro Laino

Version 1 posted 02 April 2025

11

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Physical Chemistry

Working Paper

Graphormer-IR: Graph Transformers Predict Experimental IR Spectra Using Highly Specialized Attention

Cailum Stienstra, Liam Hebert, Patrick Thomas, Alexander Haack, Jason Guo, Scott Hopkins

Version 2 posted 18 January 2024

1,028

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Theoretical and Computational Chemistry

Working Paper

Tailored anharmonic potential energy surfaces for infrared signatures

Janine Hellmers, Pascal Czember, Carolin König

Version 3 posted 07 November 2024

214

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Physical Chemistry

Working Paper

Laser induced temperature-jump time resolved IR spectroscopy of zeolites

Alexander P. Hawkins, Amy E. Edmeades, Christopher D.M. Hutchison, Mike Towrie, Russell F. Howe, Gregory M. Greetham, Paul M. Donaldson

Version 1 posted 15 November 2023

221

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Analytical Chemistry

Working Paper

LMM Spectrometric Determination of an Organic Compound

Kevin Kawchak

Version 1 posted 28 August 2024

308

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Refine Search

46 results in Infrared Spectroscopy in Keywords: Infrared Spectroscopy

A protocol for the investigation of the IVR problem: The isomerization of HONO as a case of study

q-BWF functions to deconvolute the attenuated total reflectance infrared spectra of the barite-group minerals

Water-assisted generation of catalytic interface: The case of interfacial Pt-FeOx(OH)y sites active in preferential carbon monoxide oxidation

Ti3C2Tx MXene Thin Films and Intercalated Species Characterized by IR-to-UV Broadband Ellipsometry

Binding of exogenous cyanide reveals new active-site states in [FeFe] hydrogenases

Setting New Benchmarks in AI-driven Infrared Structure Elucidation

Graphormer-IR: Graph Transformers Predict Experimental IR Spectra Using Highly Specialized Attention

Tailored anharmonic potential energy surfaces for infrared signatures

Laser induced temperature-jump time resolved IR spectroscopy of zeolites

LMM Spectrometric Determination of an Organic Compound

46 results in Keywords: Infrared Spectroscopy