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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

854

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Theoretical and Computational Chemistry

Working Paper

Atom Condensed Fukui Function for Condensed Phases and Biological Systems and Its Application to Enzymatic Fixation of Carbon Dioxide

Javier Oller, David A. Sáez, Esteban Vöhringer-Martinez

Version 2 posted 23 September 2019

1,458

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Organic Chemistry

Working Paper

Global and Local Reactivity Descriptors Based on Quadratic and Linear Energy Models for α,β-Unsaturated Organic Compounds

Javier Oller, Patricia Perez, Paul W. Ayers, Esteban Vöhringer-Martinez

Version 1 posted 06 February 2018

1,035

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Theoretical and Computational Chemistry

Working Paper

Hydration Free Energies of Organic Molecules in the FreeSolv Database Calculated with Polarized Atom In Molecules Atomic Charges and the GAFF Force Field.

Maximiliano Riquelme, Alejandro Lara, David L. Mobley, Toon Vestraelen, Adelio R Matamala, Esteban Vöhringer-Martinez

Version 1 posted 22 March 2018

752

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Theoretical and Computational Chemistry

Working Paper

Partition Coefficients of Methylated DNA Bases Obtained from Free Energy Calculations with Molecular Electron Density Derived Atomic Charges.

Alejandro Lara, Maximiliano Riquelme, Esteban Vöhringer-Martinez

Version 1 posted 17 January 2018

510

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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

935

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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

961

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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

688

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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

906

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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

513

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Refine Search

26 results in Esteban Vohringer-Martinez in Authors: Esteban Vohringer-Martinez

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

Atom Condensed Fukui Function for Condensed Phases and Biological Systems and Its Application to Enzymatic Fixation of Carbon Dioxide

Global and Local Reactivity Descriptors Based on Quadratic and Linear Energy Models for α,β-Unsaturated Organic Compounds

Hydration Free Energies of Organic Molecules in the FreeSolv Database Calculated with Polarized Atom In Molecules Atomic Charges and the GAFF Force Field.

Partition Coefficients of Methylated DNA Bases Obtained from Free Energy Calculations with Molecular Electron Density Derived Atomic Charges.

Electronic Structure Benchmark Calculations of Inorganic and Biochemical Carboxylation Reactions

Conformational Sampling and Polarization of Asp26 in pKa Calculations of Thioredoxin

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

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

26 results in Authors: Esteban Vohringer-Martinez