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Theoretical and Computational Chemistry

Working Paper

Catalytic Reaction Mechanism in Native and Mutant COMT from the Adaptive String Method and Mean Reaction Force Analysis.

David Adrian Saez, Kirill Zinovjev, Iñaki Tuñon, Esteban Vöhringer-Martinez

Version 1 posted 10 May 2018

533

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Theoretical and Computational Chemistry

Working Paper

Electronic Structure Benchmark Calculations of Inorganic and Biochemical Carboxylation Reactions

Oscar A. Douglas-Gallardo, David A. Sáez, Stefan Vogt-Geisse, Esteban Vöhringer-Martinez

Version 2 posted 31 December 2018

889

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Nanoscience

Working Paper

Communication: Photoinduced Carbon Dioxide Binding with Surface-Functionalized Silicon Quantum Dots

Oscar A. Douglas-Gallardo, Cristián Gabriel Sánchez, Esteban Vöhringer-Martinez

Version 1 posted 05 March 2018

488

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Theoretical and Computational Chemistry

Working Paper

Conformational Sampling and Polarization of Asp26 in pKa Calculations of Thioredoxin

Aharon Gomez Llanos, Esteban Vöhringer-Martinez

Version 2 posted 31 December 2018

862

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Theoretical and Computational Chemistry

Working Paper

A Systematic DFT Study of Two Elementary Steps Involving Hydrogen Peroxide and the Hydroxyl Radical in the Fenton Reaction

Danilo Carmona, David Contreras, Oscar A. Douglas-Gallardo, Stefan Vogt-Geisse, Pablo Jaque, Esteban Vöhringer-Martinez

Version 1 posted 20 April 2018

766

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Theoretical and Computational Chemistry

Working Paper

Conformational dynamics of the most efficient carboxylase contributes to efficient CO2 fixation

Aharon Gomez, Tobias J Erb, Helmut Grubmüller, Esteban Vöhringer-Martinez

Version 2 posted 15 November 2023

163

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Theoretical and Computational Chemistry

Working Paper

Covalent adduct formation as strategy for efficient CO2 fixation in crotonyl-CoA carboxylases/reductases

Rodrigo Recabarren, Matthias Tinzl, David Saez, Aharon Gomez, Tobias Erb, Esteban Vöhringer-Martinez

Version 2 posted 21 April 2023

218

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Catalysis

Working Paper

Carbon dioxide fixation in RuBisCO is protonation state dependent and irreversible

Oscar Douglas-Gallardo, Juliana Murillo, Javier Oller, Adrian Mulholland, Esteban Vöhringer-Martinez

Version 2 posted 07 July 2022

387

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Theoretical and Computational Chemistry

Working Paper

Electronic Structure Benchmark Calculations of CO2 Fixing Elementary Chemical Steps in RuBisCO Using the Projector-Based Embedding Approach

Oscar A. Douglas-Gallardo, Ian J. Shepherd, Simon Bennie, Kara Ranaghan, Adrian Mulholland, Esteban Vöhringer-Martinez

Version 1 posted 20 April 2020

581

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Theoretical and Computational Chemistry

Working Paper

Molecular Environment Specific Atomic Charges Improve Binding Affinity Predictions of SAMPL5 Host-Guest Systems

Duvan Gonzalez, Luis Macaya, Esteban Vöhringer-Martinez

Version 2 posted 30 August 2021

758

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Refine Search

21 results in Esteban Vöhringer-Martinez in Authors: Esteban Vöhringer-Martinez

Catalytic Reaction Mechanism in Native and Mutant COMT from the Adaptive String Method and Mean Reaction Force Analysis.

Electronic Structure Benchmark Calculations of Inorganic and Biochemical Carboxylation Reactions

Communication: Photoinduced Carbon Dioxide Binding with Surface-Functionalized Silicon Quantum Dots

Conformational Sampling and Polarization of Asp26 in pKa Calculations of Thioredoxin

A Systematic DFT Study of Two Elementary Steps Involving Hydrogen Peroxide and the Hydroxyl Radical in the Fenton Reaction

Conformational dynamics of the most efficient carboxylase contributes to efficient CO2 fixation

Covalent adduct formation as strategy for efficient CO2 fixation in crotonyl-CoA carboxylases/reductases

Carbon dioxide fixation in RuBisCO is protonation state dependent and irreversible

Electronic Structure Benchmark Calculations of CO2 Fixing Elementary Chemical Steps in RuBisCO Using the Projector-Based Embedding Approach

Molecular Environment Specific Atomic Charges Improve Binding Affinity Predictions of SAMPL5 Host-Guest Systems

21 results in Authors: Esteban Vöhringer-Martinez