List of works - Rafael Gómez-Bombarelli

Active learning and neural network potentials accelerate molecular screening of ether-based solvate ionic liquids

scientific article published on 23 June 2020

Alkylating potential of oxetanes.

scientific article published in July 2010

Alkylating potential of styrene oxide: reactions and factors involved in the alkylation process

scientific article published on 29 September 2014

Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules.

scientific article published on 12 January 2018

Autonomous, multiproperty-driven molecular discovery: From predictions to measurements and back

scientific article published on 21 December 2023

Biocatalytic oxidation of phenolic compounds by bovine methemoglobin in the presence of H2O2: quantitative structure-activity relationships.

scientific article published on 23 September 2012

Chemical reactivity and biological activity of diketene

scientific article

Coarse-graining auto-encoders for molecular dynamics

scientific article published on 18 December 2019

Comparative study of singlet oxygen production by photosensitiser dyes encapsulated in silicone: towards rational design of anti-microbial surfaces.

scientific article published on October 2016

Computational calculation of equilibrium constants: addition to carbonyl compounds

scientific article published on 01 October 2009

Connecting the chemical and biological reactivity of epoxides

scientific article published on 07 December 2012

DNA damage by genotoxic hydroxyhalofuranones: an in silico approach to MX.

scientific article published on 3 December 2012

DNA-damaging disinfection byproducts: alkylation mechanism of mutagenic mucohalic acids

scientific article published on 27 September 2011

Deep Learning Enables Discovery of a Short Nuclear Targeting Peptide for Efficient Delivery of Antisense Oligomers

scientific article published on 07 October 2021

Deep learning to design nuclear-targeting abiotic miniproteins

scientific article published on 09 August 2021

Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach.

scientific article published on 8 August 2016

Differentiable sampling of molecular geometries with uncertainty-based adversarial attacks

scientific article published in 2021

Graph similarity drives zeolite diffusionless transformations and intergrowth

scientific article published on 07 October 2019

Mapping the frontiers of quinone stability in aqueous media: implications for organic aqueous redox flow batteries

Mechanisms of Lactone Hydrolysis in Acidic Conditions ⬇️

scientific article published on June 17, 2013

Mechanisms of lactone hydrolysis in neutral and alkaline conditions

scientific article published on 02 July 2013

Photocell Optimization Using Dark State Protection ⬇️

scientific article published on 10 November 2016

Potential of the NBP Method for the Study of Alkylation Mechanisms: NBP as a DNA-Model ⬇️

scientific article published on April 27, 2012

Reactivity of mucohalic acids in water ⬇️

scientific article published on August 27, 2010

Reactivity of p-nitrostyrene oxide as an alkylating agent. A kinetic approach to biomimetic conditions.

scientific article published on 24 August 2011

Reactivity of some products formed by the reaction of sorbic acid with sodium nitrite: decomposition of 1,4-dinitro-2-methylpyrrole and ethylnitrolic acid.

scientific article published in December 2008

Reactivity of the mutagen 1,4-dinitro-2-methylpyrrole as an alkylating agent.

scientific article published in March 2010

Repurposing Templates for Zeolite Synthesis from Simulations and Data Mining

scientific article published in 2022

Sorbate-nitrite interactions: acetonitrile oxide as an alkylating agent.