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1

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

Gómez-Bombarelli, Rafael, Wei, Jennifer N., Duvenaud, David, Hernández-Lobato, José Miguel, Sánchez-Lengeling, Benjamín, Sheberla, Dennis, Aguilera-Iparraguirre, Jorge, Hirzel, Timothy D., Adams, Ryan

Journal:

ACS Central Science

Year:

2018

Language:

english

File:

PDF, 3.18 MB

english, 2018

2

Reaction: The Near Future of Artificial Intelligence in Materials Discovery

Gómez-Bombarelli, Rafael

Journal:

Year:

2018

Language:

english

File:

PDF, 186 KB

english, 2018

3

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

Gómez-Bombarelli, Rafael, Aguilera-Iparraguirre, Jorge, Hirzel, Timothy D., Duvenaud, David, Maclaurin, Dougal, Blood-Forsythe, Martin A., Chae, Hyun Sik, Einzinger, Markus, Ha, Dong-Gwang, Wu, Tony,

Journal:

Nature Materials

Year:

2016

Language:

english

File:

PDF, 1.05 MB

english, 2016

4

Anthraquinone Derivatives in Aqueous Flow Batteries

Gerhardt, Michael R., Tong, Liuchuan, Gómez-Bombarelli, Rafael, Chen, Qing, Marshak, Michael P., Galvin, Cooper J., Aspuru-Guzik, Alán, Gordon, Roy G., Aziz, Michael J.

Journal:

Advanced Energy Materials

Year:

2017

Language:

english

File:

PDF, 328 KB

english, 2017

5

Alkylating potential of N-phenyl-N-nitrosourea

J. A. Manso, M. T. Pérez-Prior, R. Gómez-Bombarelli, M. González-Pérez, I. F. Céspedes, M. P. García-Santos, E. Calle, J. Casado

Journal:

Journal of Physical Organic Chemistry

Year:

2009

Language:

english

File:

PDF, 161 KB

english, 2009

6

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

M. Teresa Pérez-Prior, José A. Manso, Rafael Gómez-Bombarelli, Marina González-Pérez, Isaac F. Céspedes, M. Pilar García-Santos, Emilio Calle, Julio Casado

Journal:

Journal of Physical Organic Chemistry

Year:

2009

Language:

english

File:

PDF, 287 KB

english, 2009

7

Kinetic study of the neutral and base hydrolysis of diketene

Rafael Gómez-Bombarelli, Marina González-Pérez, María Teresa Pérez-Prior, José A. Manso, Emilio Calle, Julio Casado

Journal:

Journal of Physical Organic Chemistry

Year:

2009

Language:

english

File:

PDF, 204 KB

english, 2009

8

Reactivity of acrylamide as an alkylating agent: a kinetic approach

Isaac F. Céspedes-Camacho, José A. Manso, M. Teresa Pérez-Prior, Rafael Gómez-Bombarelli, Marina González-Pérez, Emilio Calle, Julio Casado

Journal:

Journal of Physical Organic Chemistry

Year:

2010

Language:

english

File:

PDF, 192 KB

english, 2010

9

Genotoxic halofuranones in water: isomerization and acidity of mucohalic acids

Rafael Gómez-Bombarelli, Marina González-Pérez, María Teresa Pérez-Prior, Emilio Calle, Julio Casado

Journal:

Journal of Physical Organic Chemistry

Year:

2012

Language:

english

File:

PDF, 843 KB

english, 2012

10

Optical switching of a photochromic bis-phenylazo compound in PMMA films

Maria Cristina Larciprete, Danilo Dini, Raffaella Ostuni, Concita Sibilia, Mario Bertolotti, Xavier Alvarez-Mico, Rafael Gomez-Bombarelli, Mirko Cappeddu, Michael Scalora, Mark J. Bloemer

Journal:

Journal of Materials Science

Year:

2007

Language:

english

File:

PDF, 384 KB

english, 2007

11

Taurine–nitrite interaction as a precursor of alkylation mechanisms

Jorge Arenas-Valgañón, Rafael Gómez-Bombarelli, Marina González-Pérez, Mario González-Jiménez, Emilio Calle, Julio Casado

Journal:

Year:

2012

Language:

english

File:

PDF, 372 KB

english, 2012

12

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

Gómez-Bombarelli, Rafael, González-Pérez, Marina, Calle, Emilio, Casado, Julio

Journal:

Chemical Research in Toxicology

Year:

2012

Language:

english

File:

PDF, 1.26 MB

english, 2012

13

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

Gómez-Bombarelli, Rafael, González-Pérez, Marina, Calle, Emilio, Casado, Julio

Journal:

Chemical Research in Toxicology

Year:

2012

File:

PDF, 103 KB

2012

14

Reactivity of mucohalic acids in water

Rafael Gómez-Bombarelli, Marina González-Pérez, Emilio Calle, Julio Casado

Journal:

Year:

2011

Language:

english

File:

PDF, 477 KB

english, 2011

15

Connecting the Chemical and Biological Reactivity of Epoxides

González-Pérez, Marina, Gómez-Bombarelli, Rafael, Arenas-Valgañón, Jorge, Pérez-Prior, M. Teresa, García-Santos, M. Pilar, Calle, Emilio, Casado, Julio

Journal:

Chemical Research in Toxicology

Year:

2012

Language:

english

File:

PDF, 565 KB

english, 2012

16

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

González-Pérez, Marina, Gómez-Bombarelli, Rafael, Pérez-Prior, M. Teresa, Manso, José A., Céspedes-Camacho, Isaac F., Calle, Emilio, Casado, Julio

Journal:

Organic & Biomolecular Chemistry

Year:

2011

Language:

english

File:

PDF, 535 KB

english, 2011

17

Biocatalytic oxidation of phenolic compounds by bovine methemoglobin in the presence of H2O2: Quantitative structure–activity relationships

M. Teresa Pérez-Prior, Rafael Gómez-Bombarelli, M. Isabel González-Sánchez, Edelmira Valero

Journal:

Journal of Hazardous Materials

Year:

2012

Language:

english

File:

PDF, 660 KB

english, 2012

18

Mechanisms of Lactone Hydrolysis in Acidic Conditions

Gómez-Bombarelli, Rafael, Calle, Emilio, Casado, Julio

Journal:

Journal of Organic Chemistry

Year:

2013

Language:

english

File:

PDF, 1.38 MB

english, 2013

19

Mechanisms of Lactone Hydrolysis in Neutral and Alkaline Conditions

Gómez-Bombarelli, Rafael, Calle, Emilio, Casado, Julio

Journal:

Journal of Organic Chemistry

Year:

2013

Language:

english

File:

PDF, 543 KB

english, 2013

20

DNA-Damaging Disinfection Byproducts: Alkylation Mechanism of Mutagenic Mucohalic Acids

Gómez-Bombarelli, Rafael, González-Pérez, Marina, Arenas-Valgañón, Jorge, Céspedes-Camacho, Isaac Fabián, Calle, Emilio, Casado, Julio

Journal:

Environmental Science & Technology

Year:

2011

Language:

english

File:

PDF, 1.12 MB

english, 2011

21

DNA Damage by Genotoxic Hydroxyhalofuranones: An in Silico Approach to MX

Gómez-Bombarelli, Rafael, Calle, Emilio, Casado, Julio

Journal:

Environmental Science & Technology

Year:

2012

Language:

english

File:

PDF, 667 KB

english, 2012

22

Interference by Nitrous Acid Decomposition in the Kinetic Study of Nitrosation Reactions

Arenas-Valgañón, Jorge, Gómez-Bombarelli, Rafael, González-Pérez, Marina, González-Jiménez, Mario, Calle, Emilio, Casado, Julio

Journal:

International Journal of Chemical Kinetics

Year:

2014

Language:

english

File:

PDF, 708 KB

english, 2014

23

Vibration-assisted resonance in photosynthetic excitation-energy transfer

Irish, E. K., Gómez-Bombarelli, R., Lovett, B. W.

Journal:

Physical Review A

Year:

2014

Language:

english

File:

PDF, 1.16 MB

english, 2014

24

Alkylating Potential of Styrene Oxide: Reactions and Factors Involved in the Alkylation Process

González-Pérez, Marina, Gómez-Bombarelli, Rafael, Pérez-Prior, M. Teresa, Arenas-Valgañón, Jorge, García-Santos, M. Pilar, Calle, Emilio, Casado, Julio

Journal:

Chemical Research in Toxicology

Year:

2014

Language:

english

File:

PDF, 883 KB

english, 2014

25

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

Pyzer-Knapp, Edward O., Suh, Changwon, Gómez-Bombarelli, Rafael, Aguilera-Iparraguirre, Jorge, Aspuru-Guzik, Alán

Journal:

Annual Review of Materials Research

Year:

2015

Language:

english

File:

PDF, 1.42 MB

english, 2015

26

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

Kelber, Julien B., Panjwani, Naitik A., Wu, Di, Gómez-Bombarelli, Rafael, Lovett, Brendon W., Morton, John J. L., Anderson, Harry L.

Journal:

Chemical Science

Year:

2015

Language:

english

File:

PDF, 1.71 MB

english, 2015

27

34.4: Invited Paper : Combinatorial Design of OLED-Emitting Materials

Aspuru-Guzik, Alán, Adams, Ryan, Baldo, Marc, Aguilera-Iparraguirre, Jorge, Gómez-Bombarelli, Rafael

Journal:

SID Symposium Digest of Technical Papers

Year:

2015

Language:

english

File:

PDF, 716 KB

english, 2015

28

SPIE Proceedings [SPIE SPIE Organic Photonics + Electronics - San Diego, California, United States (Sunday 28 August 2016)] Organic Light Emitting Materials and Devices XX - Turbocharged molecular discovery of OLED emitters: from high-throughput quantum simulation to highly efficient TADF devices

So, Franky, Adachi, Chihaya, Kim, Jang-Joo, Gomez-Bombarelli, Rafael, Aguilera-Iparraguirre, Jorge, Hirzel, Timothy D., Ha, Dong-Gwang, Einzinger, Markus, Wu, Tony, Baldo, Marc A., Aspuru-Guzik, Alán

Year:

2016

Language:

english

File:

PDF, 3.91 MB

english, 2016

29

A redox-flow battery with an alloxazine-based organic electrolyte

Lin, Kaixiang, Gómez-Bombarelli, Rafael, Beh, Eugene S., Tong, Liuchuan, Chen, Qing, Valle, Alvaro, Aspuru-Guzik, Alán, Aziz, Michael J., Gordon, Roy G.

Journal:

Year:

2016

Language:

english

File:

PDF, 688 KB

english, 2016

30

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

Noimark, Sacha, Salvadori, Enrico, Gómez-Bombarelli, Rafael, MacRobert, Alexander J., Parkin, Ivan P., Kay, Christopher W. M.

Journal:

Physical Chemistry Chemical Physics

Year:

2016

Language:

english

File:

PDF, 3.68 MB

english, 2016

31

Photocell Optimization Using Dark State Protection

Fruchtman, Amir, Gómez-Bombarelli, Rafael, Lovett, Brendon W., Gauger, Erik M.

Journal:

Physical Review Letters

Year:

2016

Language:

english

File:

PDF, 484 KB

english, 2016

32

An Alternative Host Material for Long-Lifespan Blue Organic Light-Emitting Diodes Using Thermally Activated Delayed Fluorescence

Ihn, Soo-Ghang, Lee, Namheon, Jeon, Soon Ok, Sim, Myungsun, Kang, Hosuk, Jung, Yongsik, Huh, Dal Ho, Son, Young Mok, Lee, Sae Youn, Numata, Masaki, Miyazaki, Hiroshi, Gómez-Bombarelli, Rafael, Aguiler

Journal:

Advanced Science

Year:

2017

Language:

english

File:

PDF, 1.63 MB

english, 2017

33

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

Tong, Liuchuan, Chen, Qing, Wong, Andrew A., Gómez-Bombarelli, Rafael, Aspuru-Guzik, Alán, Gordon, Roy G., Aziz, Michael J.

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1.62 MB

english, 2017

34

Complex Algorithms for Data-Driven Model Learning in Science and Engineering

Montáns, Francisco J., Chinesta, Francisco, Gómez-Bombarelli, Rafael, Kutz, J. Nathan

Journal:

Year:

2019

Language:

english

File:

PDF, 1.52 MB

english, 2019

35

Data-driven modeling and learning in science and engineering

Montáns, Francisco J., Chinesta, Francisco, Gómez-Bombarelli, Rafael, Kutz, J. Nathan

Journal:

Comptes Rendus Mécanique

Year:

2019

Language:

english

File:

PDF, 1.33 MB

english, 2019

36

Graph similarity drives zeolite diffusionless transformations and intergrowth

Schwalbe-Koda, Daniel, Jensen, Zach, Olivetti, Elsa, Gómez-Bombarelli, Rafael

Journal:

Nature Materials

Year:

2019

File:

PDF, 1.46 MB

2019

37

Coarse-graining auto-encoders for molecular dynamics

Wang, Wujie, Gómez-Bombarelli, Rafael

Journal:

npj Computational Materials

Year:

2019

Language:

english

File:

PDF, 2.45 MB

english, 2019

38

Active Learning and Neural Network Potentials Accelerate Molecular Screening of Ether-based Solvate Ionic Liquids

Wang, Wujie, Yang, Tzuhsiung, Harris, William Hunt, Gomez-Bombarelli, Rafael

Journal:

Chemical Communications

Year:

2020

File:

PDF, 3.76 MB

2020