Lista de obras - Rafael Gómez-Bombarelli

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

artículo científico publicado en 2020

Alkylating potential of oxetanes.

artículo científico publicado en 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.

artículo científico publicado en 2018

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

artículo científico publicado en 2023

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

artículo científico publicado en 2012

Chemical reactivity and biological activity of diketene

artículo científico publicado en 2008

Coarse-graining auto-encoders for molecular dynamics

artículo científico publicado en 2019

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

artículo científico publicado en 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

artículo científico publicado en 2012

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

artículo científico publicado en 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

artículo científico

Deep learning to design nuclear-targeting abiotic miniproteins

artículo científico

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

artículo científico publicado en 2016

Differentiable sampling of molecular geometries with uncertainty-based adversarial attacks

artículo científico publicado en 2021

Graph similarity drives zeolite diffusionless transformations and intergrowth

artículo científico publicado en 2019

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

Mechanisms of lactone hydrolysis in neutral and alkaline conditions

artículo científico publicado en 2013

Photocell Optimization Using Dark State Protection ⬇️

artículo científico publicado en 2016

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

artículo científico publicado el 27 de abril de 2012

Reactivity of mucohalic acids in water ⬇️

artículo científico publicado el 27 de agosto de 2010

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

artículo científico publicado en 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.

artículo científico publicado en 2008

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

artículo científico publicado en 2010

Repurposing Templates for Zeolite Synthesis from Simulations and Data Mining

artículo científico publicado en 2022

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

artículo científico publicado en 2009

Synthesis and investigation of donor-porphyrin-acceptor triads with long-lived photo-induced charge-separate states

Taurine-nitrite interaction as a precursor of alkylation mechanisms.

artículo científico publicado en 2012

Temperature-transferable coarse-graining of ionic liquids with dual graph convolutional neural networks

artículo científico publicado en 2020

UV-Vis spectrophotometry of quinone flow battery electrolyte for in situ monitoring and improved electrochemical modeling of potential and quinhydrone formation.

artículo científico publicado en 2017

What Is High-Throughput Virtual Screening? A Perspective from Organic Materials Discovery

article

Lista de obras de Rafael Gómez-Bombarelli

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

Alkylating potential of oxetanes.

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

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

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

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

Chemical reactivity and biological activity of diketene

Coarse-graining auto-encoders for molecular dynamics

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

Computational calculation of equilibrium constants: addition to carbonyl compounds

Connecting the chemical and biological reactivity of epoxides

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

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

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

Deep learning to design nuclear-targeting abiotic miniproteins

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

Differentiable sampling of molecular geometries with uncertainty-based adversarial attacks

Graph similarity drives zeolite diffusionless transformations and intergrowth

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

Mechanisms of lactone hydrolysis in neutral and alkaline conditions

Photocell Optimization Using Dark State Protection ⬇️

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

Reactivity of mucohalic acids in water ⬇️

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

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

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

Repurposing Templates for Zeolite Synthesis from Simulations and Data Mining

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

Synthesis and investigation of donor-porphyrin-acceptor triads with long-lived photo-induced charge-separate states

Taurine-nitrite interaction as a precursor of alkylation mechanisms.

Temperature-transferable coarse-graining of ionic liquids with dual graph convolutional neural networks

UV-Vis spectrophotometry of quinone flow battery electrolyte for in situ monitoring and improved electrochemical modeling of potential and quinhydrone formation.

What Is High-Throughput Virtual Screening? A Perspective from Organic Materials Discovery