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Theoretical and Computational Chemistry

Working Paper

A computational bird's eye view of redox reactivity in the formation of cysteine-lysine covalent linkages

Jin Ye, Sophia Bazzi, Tobias Fritz, Ricardo A. Mata, Jon Uranga

Version 1 posted 08 July 2022

276

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Theoretical and Computational Chemistry

Working Paper

Automated handling of complex chemical structures in Z-matrix coordinates - the chemcoord library

Oskar Weser, Björn Hein-Janke, Ricardo Mata

Version 3 posted 06 December 2022

859

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Biological and Medicinal Chemistry

Working Paper

Theoretical Studies of the Acid-Base Equilibria in a Model Active Site of the Human 20S Proteasome

Jon Uranga, Lukas Hasecke, Jonny Proppe, Jan Fingerhut, Ricardo A. Mata

Version 1 posted 18 December 2020

669

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Theoretical and Computational Chemistry

Working Paper

A Full Additive QM/MM Scheme for the Computation of Molecular Crystals with Extension to Many-Body Expansions

Thorsten Teuteberg, Marco Eckhoff, Ricardo A. Mata

Version 1 posted 13 November 2018

557

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Inorganic Chemistry

Working Paper

Time-Resolved Spectroscopy of Photo-Induced Electron Transfer in Dinuclear and Tetranuclear Fe/Co Prussian Blue Analogues

Jennifer Zimara, Hendrik Stevens, Rainer Oswald, Serhiy Demeshko, Sebastian Dechert, Ricardo A. Mata, Franc Meyer, Dirk Schwarzer

Version 1 posted 02 November 2020

312

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Physical Chemistry

Working Paper

The first HyDRA challenge for computational vibrational spectroscopy

Taija L. Fischer, Margarethe Bödecker, Sophie M. Schweer, Jennifer Dupont, Valéria Lepère, Anne Zehnacker-Rentien, Martin A. Suhm, Benjamin Schröder, Tobias Henkes, Diego M. Andrada, Roman M. Balabin, Haobam K. Singh, Himangshu P. Bhattacharyya, Manabendra Sarma, Silvan Käser, Kai Töpfer, Luis I. Vazquez-Salazar, Eric D. Boittier, Markus Meuwly, Giacomo Mandelli, Cecilia Lanzi, Riccardo Conte, Michele Ceotto, Fabian Dietrich, Vicente Cisternas, Ramachandran Gnanasekaran, Michael Hippler, Mahmoud Jarraya, Majdi Hochlaf, Narasimhan Viswanathan, Thomas Nevolianis, Gabriel Rath, Wassja A. Kopp, Kai Leonhard, Ricardo A. Mata

Version 2 posted 10 March 2023

455

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Organic Chemistry

Working Paper

Ligand enabled disproportionation of 1,2-diphenylhydrazine at a P(V)-center

Simon B. H. Karnbrock, Christopher Golz, Ricardo A. Mata, Manuel Alcarazo

Version 1 posted 04 May 2022

372

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Physical Chemistry

Working Paper

Setting up the HyDRA blind challenge for the microhydration of organic molecules

Taija Lena Fischer, Margarethe Bödecker, Anne Zehnacker-Rentien, Ricardo A. Mata, Martin A. Suhm

Version 1 posted 20 September 2021

449

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1

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8 results in Ricardo A. Mata in Authors: Ricardo A. Mata

A computational bird's eye view of redox reactivity in the formation of cysteine-lysine covalent linkages

Automated handling of complex chemical structures in Z-matrix coordinates - the chemcoord library

Theoretical Studies of the Acid-Base Equilibria in a Model Active Site of the Human 20S Proteasome

A Full Additive QM/MM Scheme for the Computation of Molecular Crystals with Extension to Many-Body Expansions

Time-Resolved Spectroscopy of Photo-Induced Electron Transfer in Dinuclear and Tetranuclear Fe/Co Prussian Blue Analogues

The first HyDRA challenge for computational vibrational spectroscopy

Ligand enabled disproportionation of 1,2-diphenylhydrazine at a P(V)-center

Setting up the HyDRA blind challenge for the microhydration of organic molecules

8 results in Authors: Ricardo A. Mata