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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

737

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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

506

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Theoretical and Computational Chemistry

Working Paper

SAMPL6 Octanol-Water Partition Coefficients from Alchemical Free Energy Calculations with MBIS Atomic Charges

Maximiliano Riquelme, Esteban Vöhringer-Martinez

Version 1 posted 02 October 2019

604

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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

1,014

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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

842

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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

1,407

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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

924

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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

943

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Theoretical and Computational Chemistry

Working Paper

DFT Benchmark Study of the O--O Bond Dissociation Energy in Peroxides Validated with High-Level Ab-Initio Calculations

Danilo Carmona, Pablo Jaque, Esteban Vöhringer-Martinez

Version 2 posted 27 April 2020

1,120

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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

509

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Refine Search

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

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.

SAMPL6 Octanol-Water Partition Coefficients from Alchemical Free Energy Calculations with MBIS Atomic Charges

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

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

Electronic Structure Benchmark Calculations of Inorganic and Biochemical Carboxylation Reactions

Conformational Sampling and Polarization of Asp26 in pKa Calculations of Thioredoxin

DFT Benchmark Study of the O--O Bond Dissociation Energy in Peroxides Validated with High-Level Ab-Initio Calculations

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

25 results in Authors: Esteban Vöhringer-Martinez