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Theoretical and Computational Chemistry

Working Paper

Are GAPT Charges Really Charges?

Wagner Richter, Leonardo J. Duarte, Roy E. Bruns

Version 1 posted 16 March 2021

300

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Theoretical and Computational Chemistry

Working Paper

Unavoidable Failure of Point Charge Descriptions of Electronic Density Changes for Out-of-Plane Distortions

Wagner Richter, Leonardo J. Duarte, Roy E. Bruns

Version 1 posted 11 May 2021

191

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Theoretical and Computational Chemistry

Working Paper

Broad and Comprehensive Approach to Evaluate Infrared Intensities at Atomic Level: The AC/DC Analysis

Wagner Richter, Leonardo Duarte, Luciano N. Vidal, Roy E. Bruns

Version 1 posted 03 September 2020

258

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Chemical Engineering and Industrial Chemistry

Working Paper

A consistent set of thermophysical properties of methane curated with machine learning

Matheus Maximo-Canadas, Rubens Caio Souza, Julio Cesar Duarte, Jakler Nichele, Leonardo Santos de Brito Alves, Luis Octavio Vieira Pereira, Ligia Gaigher Franco, Itamar Borges Jr

Version 1 posted 15 November 2024

31

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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

150

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Theoretical and Computational Chemistry

Working Paper

Towards an Atomistic Understanding of Polymorphism in Molecular Solids

Arturo Sauza-de la Vega, Leonardo J. Duarte, arnaldo silva, Jonathan Skelton, Tomás Rocha-Rinza, Paul Popelier

Version 1 posted 13 April 2021

351

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Catalysis

Working Paper

In Tandem Enantioselective Intramolecular Heck-Matsuda Reactions directly from anilines

Carlos Roque Duarte Correia, Tomaz Chorro, Edson Leonardo Scarpa de Souza, Otto Koster, Ellen Polo, Vitor Hugo da Silva, João Marcos Batista Junior

Version 1 posted 19 September 2022

419

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1

Citations

Chemical Engineering and Industrial Chemistry

Working Paper

A systematic and general machine learning approach to build a consistent data set from different experiments

Matheus Máximo-Canadas, Julio Cesar Duarte, Jakler Nichele, Leonardo Alves, Luiz Octavio Pereira, Rogerio Ramos, Itamar Borges

Version 1 posted 10 July 2024

111

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Refine Search

8 results in Leonardo Duarte in Authors: Leonardo Duarte

Are GAPT Charges Really Charges?

Unavoidable Failure of Point Charge Descriptions of Electronic Density Changes for Out-of-Plane Distortions

Broad and Comprehensive Approach to Evaluate Infrared Intensities at Atomic Level: The AC/DC Analysis

A consistent set of thermophysical properties of methane curated with machine learning

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

Towards an Atomistic Understanding of Polymorphism in Molecular Solids

In Tandem Enantioselective Intramolecular Heck-Matsuda Reactions directly from anilines

A systematic and general machine learning approach to build a consistent data set from different experiments

8 results in Authors: Leonardo Duarte