Alán Aspuru-Guzik (A Aspuru-Guzik, Alan Aspuru-Guzik)

Scopus Author ID ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2015-2024
Publications (10 Years): 88

Top Venues

Chemical science

Journal of the American Chemical Society

Nature communications

Nature computational science

University of Toronto

This page only lists publications with an associated author ORCID identifier.

Affiliation History

University of Toronto Jul 01 2018

Canada

Professor :: Chemistry and Computer Science

Publications

Gary Tom, Stefan P Schmid, Sterling G Baird, Yang Cao, Kourosh Darvish, Han Hao, Stanley Lo, Sergio Pablo-García, Ella M Rajaonson, Marta Skreta, Naruki Yoshikawa, Samantha Corapi, Gun Deniz Akkoc, Felix Strieth-Kalthoff, Martin Seifrid, Alán Aspuru-Guzik
Self-Driving Laboratories for Chemistry and Materials Science. Chemical reviews 124 (16) (2024)
Danillo Valverde, Cher Tian Ser, Gaetano Ricci, Kjell Jorner, Robert Pollice, Alán Aspuru-Guzik, Yoann Olivier
Computational Investigations of the Detailed Mechanism of Reverse Intersystem Crossing in Inverted Singlet-Triplet Gap Molecules. ACS applied materials & interfaces (2024)
Abdulrahman Aldossary, Jorge Arturo Campos-Gonzalez-Angulo, Sergio Pablo-García, Shi Xuan Leong, Ella Miray Rajaonson, Luca Thiede, Gary Tom, Andrew Wang, Davide Avagliano, Alán Aspuru-Guzik
In Silico Chemical Experiments in the Age of AI: From Quantum Chemistry to Machine Learning and Back. Advanced materials (Deerfield Beach, Fla.) 36 (30) (2024)
Davide Avagliano, Marta Skreta, Sebastian Arellano-Rubach, Alán Aspuru-Guzik
DELFI: a computer oracle for recommending density functionals for excited states calculations. Chemical science 15 (12) (2024)
Kjell Jorner, Robert Pollice, Cyrille Lavigne, Alán Aspuru-Guzik
Ultrafast Computational Screening of Molecules with Inverted Singlet-Triplet Energy Gaps Using the Pariser-Parr-Pople Semiempirical Quantum Chemistry Method. The journal of physical chemistry. A 128 (12) (2024)
Gary Tom, Stefan P Schmid, Sterling G Baird, Yang Cao, Kourosh Darvish, Han Hao, Stanley Lo, Sergio Pablo-García, Ella M Rajaonson, Marta Skreta, Naruki Yoshikawa, Samantha Corapi, Gun Deniz Akkoc, Felix Strieth-Kalthoff, Martin Seifrid, Alán Aspuru-Guzik
Self-Driving Laboratories for Chemistry and Materials Science. Chemical reviews (2024)
Davide Avagliano, Marta Skreta, Sebastian Arellano-Rubach, Alán Aspuru-Guzik
DELFI: a computer oracle for recommending density functionals for excited states calculations. Chemical science 15 (12) (2024)
Kjell Jorner, Robert Pollice, Cyrille Lavigne, Alán Aspuru-Guzik
Ultrafast Computational Screening of Molecules with Inverted Singlet-Triplet Energy Gaps Using the Pariser-Parr-Pople Semiempirical Quantum Chemistry Method. The journal of physical chemistry. A 128 (12) (2024)
Abdulrahman Aldossary, Jorge Arturo Campos-Gonzalez-Angulo, Sergio Pablo-García, Shi Xuan Leong, Ella Miray Rajaonson, Luca Thiede, Gary Tom, Andrew Wang, Davide Avagliano, Alán Aspuru-Guzik
In Silico Chemical Experiments in the Age of AI: From Quantum Chemistry to Machine Learning and Back. Advanced materials (Deerfield Beach, Fla.) (2024)
Nicolas Poirier, Jakob S Kottmann, Alán Aspuru-Guzik, Luc Mongeau, Alireza Najafi-Yazdi
Range-separated density functional theory using multiresolution analysis and quantum computing. Journal of computational chemistry (2024)
Nicholas H Angello, David M Friday, Changhyun Hwang, Seungjoo Yi, Austin H Cheng, Tiara C Torres-Flores, Edward R Jira, Wesley Wang, Alán Aspuru-Guzik, Martin D Burke, Charles M Schroeder, Ying Diao, Nicholas E Jackson
Closed-loop transfer enables artificial intelligence to yield chemical knowledge. Nature (2024)
Gary Tom, Stefan P Schmid, Sterling G Baird, Yang Cao, Kourosh Darvish, Han Hao, Stanley Lo, Sergio Pablo-García, Ella M Rajaonson, Marta Skreta, Naruki Yoshikawa, Samantha Corapi, Gun Deniz Akkoc, Felix Strieth-Kalthoff, Martin Seifrid, Alán Aspuru-Guzik
Self-Driving Laboratories for Chemistry and Materials Science. Chemical reviews 124 (16) (2024)
Kjell Jorner, Robert Pollice, Cyrille Lavigne, Alán Aspuru-Guzik
Ultrafast Computational Screening of Molecules with Inverted Singlet-Triplet Energy Gaps Using the Pariser-Parr-Pople Semiempirical Quantum Chemistry Method. The journal of physical chemistry. A 128 (12) (2024)
Felix Strieth-Kalthoff, Sara Szymkuć, Karol Molga, Alán Aspuru-Guzik, Frank Glorius, Bartosz A Grzybowski
Artificial Intelligence for Retrosynthetic Planning Needs Both Data and Expert Knowledge. Journal of the American Chemical Society (2024)
Abdulrahman Aldossary, Jorge Arturo Campos-Gonzalez-Angulo, Sergio Pablo-García, Shi Xuan Leong, Ella Miray Rajaonson, Luca Thiede, Gary Tom, Andrew Wang, Davide Avagliano, Alán Aspuru-Guzik
In Silico Chemical Experiments in the Age of AI: From Quantum Chemistry to Machine Learning and Back. Advanced materials (Deerfield Beach, Fla.) 36 (30) (2024)
Yang Cao, Alán Aspuru-Guzik
Accelerating discovery in organic redox flow batteries. Nature computational science (2024)
Felix Strieth-Kalthoff, Han Hao, Vandana Rathore, Joshua Derasp, Théophile Gaudin, Nicholas H Angello, Martin Seifrid, Ekaterina Trushina, Mason Guy, Junliang Liu, Xun Tang, Masashi Mamada, Wesley Wang, Tuul Tsagaantsooj, Cyrille Lavigne, Robert Pollice, Tony C Wu, Kazuhiro Hotta, Leticia Bodo, Shangyu Li, Mohammad Haddadnia, Agnieszka Wołos, Rafał Roszak, Cher Tian Ser, Carlota Bozal-Ginesta, Riley J Hickman, Jenya Vestfrid, Andrés Aguilar-Granda, Elena L Klimareva, Ralph C Sigerson, Wenduan Hou, Daniel Gahler, Slawomir Lach, Adrian Warzybok, Oleg Borodin, Simon Rohrbach, Benjamín Sánchez-Lengeling, Chihaya Adachi, Bartosz A Grzybowski, Leroy Cronin, Jason E Hein, Martin D Burke, Alán Aspuru-Guzik
Delocalized, asynchronous, closed-loop discovery of organic laser emitters. Science (New York, N.Y.) 384 (6697) (2024)
Kjell Jorner, Robert Pollice, Cyrille Lavigne, Alán Aspuru-Guzik
Ultrafast Computational Screening of Molecules with Inverted Singlet-Triplet Energy Gaps Using the Pariser-Parr-Pople Semiempirical Quantum Chemistry Method. The journal of physical chemistry. A (2024)
Gary Tom, Stefan P Schmid, Sterling G Baird, Yang Cao, Kourosh Darvish, Han Hao, Stanley Lo, Sergio Pablo-García, Ella M Rajaonson, Marta Skreta, Naruki Yoshikawa, Samantha Corapi, Gun Deniz Akkoc, Felix Strieth-Kalthoff, Martin Seifrid, Alán Aspuru-Guzik
Self-Driving Laboratories for Chemistry and Materials Science. Chemical reviews 124 (16) (2024)
Nicolas Poirier, Jakob S Kottmann, Alán Aspuru-Guzik, Luc Mongeau, Alireza Najafi-Yazdi
Range-separated density functional theory using multiresolution analysis and quantum computing. Journal of computational chemistry 45 (23) (2024)
Philipp Schleich, Joseph Boen, Lukasz Cincio, Abhinav Anand, Jakob S Kottmann, Sergei Tretiak, Pavel A Dub, Alán Aspuru-Guzik
Partitioning Quantum Chemistry Simulations with Clifford Circuits. Journal of chemical theory and computation (2023)
Pauric Bannigan, Zeqing Bao, Riley J Hickman, Matteo Aldeghi, Florian Häse, Alán Aspuru-Guzik, Christine Allen
Machine learning models to accelerate the design of polymeric long-acting injectables. Nature communications 14 (1) (2023)
Pauric Bannigan, Zeqing Bao, Riley J Hickman, Matteo Aldeghi, Florian Häse, Alán Aspuru-Guzik, Christine Allen
Machine learning models to accelerate the design of polymeric long-acting injectables. Nature communications 14 (1) (2023)
Ramon Arora, Bijan Mirabi, Andrew G Durant, Carlota Bozal-Ginesta, Austin D Marchese, Alán Aspuru-Guzik, Mark Lautens
Palladium-Catalyzed Synthesis of Linked Bis-Heterocycles─Synthesis and Investigation of Photophysical Properties. Journal of the American Chemical Society (2023)
Pauric Bannigan, Zeqing Bao, Riley J Hickman, Matteo Aldeghi, Florian Häse, Alán Aspuru-Guzik, Christine Allen
Machine learning models to accelerate the design of polymeric long-acting injectables. Nature communications 14 (1) (2023)
Sergio Pablo-García, Santiago Morandi, Rodrigo A Vargas-Hernández, Kjell Jorner, Žarko Ivković, Nuria López, Alán Aspuru-Guzik
Fast evaluation of the adsorption energy of organic molecules on metals via graph neural networks. Nature computational science 3 (5) (2023)
Sergio Pablo-García, Santiago Morandi, Rodrigo A Vargas-Hernández, Kjell Jorner, Žarko Ivković, Nuria López, Alán Aspuru-Guzik
Fast evaluation of the adsorption energy of organic molecules on metals via graph neural networks. Nature computational science 3 (5) (2023)
Po-Yu Kao, Ya-Chu Yang, Wei-Yin Chiang, Jen-Yueh Hsiao, Yudong Cao, Alex Aliper, Feng Ren, Alán Aspuru-Guzik, Alex Zhavoronkov, Min-Hsiu Hsieh, Yen-Chu Lin
Exploring the Advantages of Quantum Generative Adversarial Networks in Generative Chemistry. Journal of chemical information and modeling (2023)
Sergio Pablo-García, Santiago Morandi, Rodrigo A Vargas-Hernández, Kjell Jorner, Žarko Ivković, Nuria López, Alán Aspuru-Guzik
Fast evaluation of the adsorption energy of organic molecules on metals via graph neural networks. Nature computational science 3 (5) (2023)
Stanley Lo, Martin Seifrid, Théophile Gaudin, Alán Aspuru-Guzik
Augmenting Polymer Datasets by Iterative Rearrangement. Journal of chemical information and modeling (2023)
Sergio Pablo-García, Santiago Morandi, Rodrigo A Vargas-Hernández, Kjell Jorner, Žarko Ivković, Nuria López, Alán Aspuru-Guzik
Fast evaluation of the adsorption energy of organic molecules on metals via graph neural networks. Nature computational science 3 (5) (2023)
Veronica K Krasecki, Abhishek Sharma, Andrew C Cavell, Christopher Forman, Si Yue Guo, Evan Thomas Jensen, Mackinsey A Smith, Rachel Czerwinski, Pascal Friederich, Riley J Hickman, Nathan C Gianneschi, Alán Aspuru-Guzik, Leroy Cronin, Randall H Goldsmith
The Role of Experimental Noise in a Hybrid Classical-Molecular Computer to Solve Combinatorial Optimization Problems. ACS central science 9 (7) (2023)
Sergio Pablo-García, Santiago Morandi, Rodrigo A Vargas-Hernández, Kjell Jorner, Žarko Ivković, Nuria López, Alán Aspuru-Guzik
Fast evaluation of the adsorption energy of organic molecules on metals via graph neural networks. Nature computational science 3 (5) (2023)
Pauric Bannigan, Zeqing Bao, Riley J Hickman, Matteo Aldeghi, Florian Häse, Alán Aspuru-Guzik, Christine Allen
Machine learning models to accelerate the design of polymeric long-acting injectables. Nature communications 14 (1) (2023)
Martin Seifrid, Robert Pollice, Andrés Aguilar-Granda, Zamyla Morgan Chan, Kazuhiro Hotta, Cher Tian Ser, Jenya Vestfrid, Tony C Wu, Alán Aspuru-Guzik
Autonomous Chemical Experiments: Challenges and Perspectives on Establishing a Self-Driving Lab. Accounts of chemical research 55 (17) (2022)
Phillip W K Jensen, Lasse Bjørn Kristensen, Cyrille Lavigne, Alán Aspuru-Guzik
Toward Quantum Computing with Molecular Electronics. Journal of chemical theory and computation 18 (6) (2022)
Tobias Gensch, Gabriel Dos Passos Gomes, Pascal Friederich, Ellyn Peters, Théophile Gaudin, Robert Pollice, Kjell Jorner, AkshatKumar Nigam, Michael Lindner-D'Addario, Matthew S Sigman, Alán Aspuru-Guzik
A Comprehensive Discovery Platform for Organophosphorus Ligands for Catalysis. Journal of the American Chemical Society 144 (3) (2022)
Martin Seifrid, Riley J Hickman, Andrés Aguilar-Granda, Cyrille Lavigne, Jenya Vestfrid, Tony C Wu, Théophile Gaudin, Emily J Hopkins, Alán Aspuru-Guzik
Routescore: Punching the Ticket to More Efficient Materials Development. ACS central science 8 (1) (2022)
Nicholas H Angello, Vandana Rathore, Wiktor Beker, Agnieszka Wołos, Edward R Jira, Rafał Roszak, Tony C Wu, Charles M Schroeder, Alán Aspuru-Guzik, Bartosz A Grzybowski, Martin D Burke
Closed-loop optimization of general reaction conditions for heteroaryl Suzuki-Miyaura coupling. Science (New York, N.Y.) 378 (6618) (2022)
Daniel Flam-Shepherd, Kevin Zhu, Alán Aspuru-Guzik
Language models can learn complex molecular distributions. Nature communications 13 (1) (2022)
Sungwon Kim, Juhwan Noh, Geun Ho Gu, Alán Aspuru-Guzik, Yousung Jung
Correction to "Generative Adversarial Networks for Crystal Structure Prediction". ACS central science 8 (3) (2022)
Devon P Holst, Pascal Friederich, Alán Aspuru-Guzik, Timothy P Bender
Updated Calibrated Model for the Prediction of Molecular Frontier Orbital Energies and Its Application to Boron Subphthalocyanines. Journal of chemical information and modeling 62 (4) (2022)
Zhenpeng Yao, Yanwei Lum, Andrew Johnston, Luis Martin Mejia-Mendoza, Xin Zhou, Yonggang Wen, Alán Aspuru-Guzik, Edward H Sargent, Zhi Wei Seh
Machine learning for a sustainable energy future. Nature reviews. Materials (2022)
Mario Krenn, Robert Pollice, Si Yue Guo, Matteo Aldeghi, Alba Cervera-Lierta, Pascal Friederich, Gabriel Dos Passos Gomes, Florian Häse, Adrian Jinich, AkshatKumar Nigam, Zhenpeng Yao, Alán Aspuru-Guzik
On scientific understanding with artificial intelligence. Nature reviews. Physics 4 (12) (2022)
John M Herbert, Martin Head-Gordon, Hrant P Hratchian, Teresa Head-Gordon, Rommie Elizabeth Amaro, Alán Aspuru-Guzik, Roald Hoffmann, Carol A Parish, Christina M Payne, Troy Van Voorhis
Words Matter: On the Debate over Free Speech, Inclusivity, and Academic Excellence. The journal of physical chemistry letters 13 (30) (2022)
AkshatKumar Nigam, Robert Pollice, Mario Krenn, Gabriel Dos Passos Gomes, Alán Aspuru-Guzik
Beyond generative models: superfast traversal, optimization, novelty, exploration and discovery (STONED) algorithm for molecules using SELFIES. Chemical science 12 (20) (2021)
Jakob S Kottmann, Philipp Schleich, Teresa Tamayo-Mendoza, Alán Aspuru-Guzik
Reducing Qubit Requirements while Maintaining Numerical Precision for the Variational Quantum Eigensolver: A Basis-Set-Free Approach. The journal of physical chemistry letters 12 (1) (2021)
Melodie Christensen, Lars P E Yunker, Folarin Adedeji, Florian Häse, Loïc M Roch, Tobias Gensch, Gabriel Dos Passos Gomes, Tara Zepel, Matthew S Sigman, Alán Aspuru-Guzik, Jason E Hein
Data-science driven autonomous process optimization. Communications chemistry 4 (1) (2021)
Marc-Antoni Goulet, Liuchuan Tong, Daniel A Pollack, Daniel P Tabor, Susan A Odom, Alán Aspuru-Guzik, Eugene E Kwan, Roy G Gordon, Michael J Aziz
Correction to "Extending the Lifetime of Organic Flow Batteries via Redox State Management". Journal of the American Chemical Society 143 (34) (2021)
Matteo Aldeghi, Florian Häse, Riley J Hickman, Isaac Tamblyn, Alán Aspuru-Guzik
Golem: an algorithm for robust experiment and process optimization. Chemical science 12 (44) (2021)
Pascal Friederich, Florian Häse, Jonny Proppe, Alán Aspuru-Guzik
Machine-learned potentials for next-generation matter simulations. Nature materials 20 (6) (2021)
Loïc M Roch, Florian Häse, Christoph Kreisbeck, Teresa Tamayo-Mendoza, Lars P E Yunker, Jason E Hein, Alán Aspuru-Guzik
ChemOS: Orchestrating autonomous experimentation. Science robotics 3 (19) (2021)
Prashant S Emani, Jonathan Warrell, Alan Anticevic, Stefan Bekiranov, Michael J Gandal, Michael J McConnell, Guillermo Sapiro, Alán Aspuru-Guzik, Justin T Baker, Matteo Bastiani, John D Murray, Stamatios N Sotiropoulos, Jacob Taylor, Geetha Senthil, Thomas Lehner, Mark B Gerstein, Aram W Harrow
Quantum computing at the frontiers of biological sciences. Nature methods 18 (7) (2021)
Melodie Christensen, Lars P E Yunker, Folarin Adedeji, Florian Häse, Loïc M Roch, Tobias Gensch, Gabriel Dos Passos Gomes, Tara Zepel, Matthew S Sigman, Alán Aspuru-Guzik, Jason E Hein
Data-science driven autonomous process optimization. Communications chemistry 4 (1) (2021)
Robert Pollice, Gabriel Dos Passos Gomes, Matteo Aldeghi, Riley J Hickman, Mario Krenn, Cyrille Lavigne, Michael Lindner-D'Addario, AkshatKumar Nigam, Cher Tian Ser, Zhenpeng Yao, Alán Aspuru-Guzik
Data-Driven Strategies for Accelerated Materials Design. Accounts of chemical research 54 (4) (2021)
Andrew C Cavell, Veronica K Krasecki, Guoping Li, Abhishek Sharma, Hao Sun, Matthew P Thompson, Christopher J Forman, Si Yue Guo, Riley J Hickman, Katherine A Parrish, Alán Aspuru-Guzik, Leroy Cronin, Nathan C Gianneschi, Randall H Goldsmith
Optical monitoring of polymerizations in droplets with high temporal dynamic range. Chemical science 11 (10) (2020)
Loïc M Roch, Semion K Saikin, Florian Häse, Pascal Friederich, Randall H Goldsmith, Salvador Léon, Alán Aspuru-Guzik
From Absorption Spectra to Charge Transfer in Nanoaggregates of Oligomers with Machine Learning. ACS nano 14 (6) (2020)
Florian Häse, Loïc M Roch, Pascal Friederich, Alán Aspuru-Guzik
Designing and understanding light-harvesting devices with machine learning. Nature communications 11 (1) (2020)
Chenglong Zhao, Qidi Wang, Zhenpeng Yao, Jianlin Wang, Benjamín Sánchez-Lengeling, Feixiang Ding, Xingguo Qi, Yaxiang Lu, Xuedong Bai, Baohua Li, Hong Li, Alán Aspuru-Guzik, Xuejie Huang, Claude Delmas, Marnix Wagemaker, Liquan Chen, Yong-Sheng Hu
Rational design of layered oxide materials for sodium-ion batteries. Science (New York, N.Y.) 370 (6517) (2020)
Hai Bi, Michaël Lobet, Semion K Saikin, Yang Li, Chanyuan Huo, Jiahuang Jian, Xiaohong Wu, Joachim Reichert, Alán Aspuru-Guzik, Eric Mazur
Optically Induced Molecular Logic Operations. ACS nano 14 (11) (2020)
Qidi Wang, Zhenpeng Yao, Chenglong Zhao, Tomas Verhallen, Daniel P Tabor, Ming Liu, Frans Ooms, Feiyu Kang, Alán Aspuru-Guzik, Yong-Sheng Hu, Marnix Wagemaker, Baohua Li
Interface chemistry of an amide electrolyte for highly reversible lithium metal batteries. Nature communications 11 (1) (2020)
Benjamin P MacLeod, Fraser G L Parlane, Thomas D Morrissey, Florian Häse, Loïc M Roch, Kevan E Dettelbach, Raphaell Moreira, Lars P E Yunker, Michael B Rooney, J R Deeth, V Lai, G J Ng, H Situ, R H Zhang, Michael S Elliott, Ted H Haley, David J Dvorak, Alán Aspuru-Guzik, Jason E Hein, Curtis P Berlinguette
Self-driving laboratory for accelerated discovery of thin-film materials. Science advances 6 (20) (2020)
Yury Lebedev, Chirag Apte, Susan Cheng, Cyrille Lavigne, Alan J Lough, Alán Aspuru-Guzik, Dwight S Seferos, Andrei K Yudin
Boramidine: A Versatile Structural Motif for the Design of Fluorescent Heterocycles. Journal of the American Chemical Society 142 (31) (2020)
Chenglong Zhao, Zhenpeng Yao, Qidi Wang, Haifeng Li, Jianlin Wang, Ming Liu, Swapna Ganapathy, Yaxiang Lu, Jordi Cabana, Baohua Li, Xuedong Bai, Alán Aspuru-Guzik, Marnix Wagemaker, Liquan Chen, Yong-Sheng Hu
Revealing High Na-Content P2-Type Layered Oxides as Advanced Sodium-Ion Cathodes. Journal of the American Chemical Society 142 (12) (2020)
Tanja Dimitrov, Christoph Kreisbeck, Jill S Becker, Alán Aspuru-Guzik, Semion K Saikin
Autonomous Molecular Design: Then and Now. ACS applied materials & interfaces 11 (28) (2019)
Yudong Cao, Jonathan Romero, Jonathan P Olson, Matthias Degroote, Peter D Johnson, Mária Kieferová, Ian D Kivlichan, Tim Menke, Borja Peropadre, Nicolas P D Sawaya, Sukin Sim, Libor Veis, Alán Aspuru-Guzik
Quantum Chemistry in the Age of Quantum Computing. Chemical reviews 119 (19) (2019)
Daniel P Tabor, Valerie A Chiykowski, Pascal Friederich, Yang Cao, David J Dvorak, Curtis P Berlinguette, Alán Aspuru-Guzik
Design rules for high mobility xanthene-based hole transport materials. Chemical science 10 (36) (2019)
Collin F Perkinson, Daniel P Tabor, Markus Einzinger, Dennis Sheberla, Hendrik Utzat, Ting-An Lin, Daniel N Congreve, Moungi G Bawendi, Alán Aspuru-Guzik, Marc A Baldo
Discovery of blue singlet exciton fission molecules via a high-throughput virtual screening and experimental approach. The Journal of chemical physics 151 (12) (2019)
Dmitrij Rappoport, Alán Aspuru-Guzik
Predicting Feasible Organic Reaction Pathways Using Heuristically Aided Quantum Chemistry. Journal of chemical theory and computation 15 (7) (2019)
Marc-Antoni Goulet, Liuchuan Tong, Daniel A Pollack, Daniel P Tabor, Susan A Odom, Alán Aspuru-Guzik, Eugene E Kwan, Roy G Gordon, Michael J Aziz
Extending the Lifetime of Organic Flow Batteries via Redox State Management. Journal of the American Chemical Society 141 (20) (2019)
Xiuzhen Wang, Zhenpeng Yao, Sooyeon Hwang, Ying Pan, Hui Dong, Maosen Fu, Na Li, Ke Sun, Hong Gan, Yan Yao, Alán Aspuru-Guzik, Qingyu Xu, Dong Su
In Situ Electron Microscopy Investigation of Sodiation of Titanium Disulfide Nanoflakes. ACS nano 13 (8) (2019)
Doran I G B Raccah, Pavel Malý, Christoph Kreisbeck, Rienk van Grondelle, Alán Aspuru-Guzik
Mechanistic Regimes of Vibronic Transport in a Heterodimer and the Design Principle of Incoherent Vibronic Transport in Phycobiliproteins. The journal of physical chemistry letters 9 (10) (2018)
Sandra Doria, Timothy S Sinclair, Nathan D Klein, Doran I G B Raccah, Chern Chuang, Francesca S Freyria, Colby P Steiner, Paolo Foggi, Keith A Nelson, Jianshu Cao, Alán Aspuru-Guzik, Seth Lloyd, Justin R Caram, Moungi G Bawendi
Photochemical Control of Exciton Superradiance in Light-Harvesting Nanotubes. ACS nano 12 (5) (2018)
Florian Häse, Ignacio Fdez Galván, Alán Aspuru-Guzik, Roland Lindh, Morgane Vacher
How machine learning can assist the interpretation of ab initio molecular dynamics simulations and conceptual understanding of chemistry. Chemical science 10 (8) (2018)
Valerie A Chiykowski, Yang Cao, Hairen Tan, Daniel P Tabor, Edward H Sargent, Alán Aspuru-Guzik, Curtis P Berlinguette
Precise Control of Thermal and Redox Properties of Organic Hole-Transport Materials. Angewandte Chemie (International ed. in English) 57 (47) (2018)
Vikram Sundar, David Gelbwaser-Klimovsky, Alán Aspuru-Guzik
Reproducing Quantum Probability Distributions at the Speed of Classical Dynamics: A New Approach for Developing Force-Field Functors. The journal of physical chemistry letters 9 (7) (2018)
Florian Häse, Loïc M Roch, Alán Aspuru-Guzik
Chimera: enabling hierarchy based multi-objective optimization for self-driving laboratories. Chemical science 9 (39) (2018)
Benjamín Sánchez-Lengeling, Alán Aspuru-Guzik
Inverse molecular design using machine learning: Generative models for matter engineering. Science (New York, N.Y.) 361 (6400) (2018)
Loni Kringle, Nicolas P D Sawaya, Julia Widom, Carson Adams, Michael G Raymer, Alán Aspuru-Guzik, Andrew H Marcus
Temperature-dependent conformations of exciton-coupled Cy3 dimers in double-stranded DNA. The Journal of chemical physics 148 (8) (2018)
Erik H Horak, Morgan T Rea, Kevin D Heylman, David Gelbwaser-Klimovsky, Semion K Saikin, Blaise J Thompson, Daniel D Kohler, Kassandra A Knapper, Wei Wei, Feng Pan, Padma Gopalan, John C Wright, Alán Aspuru-Guzik, Randall H Goldsmith
Exploring Electronic Structure and Order in Polymers via Single-Particle Microresonator Spectroscopy. Nano letters 18 (3) (2018)
Evgeny Putin, Arip Asadulaev, Yan Ivanenkov, Vladimir Aladinskiy, Benjamin Sanchez-Lengeling, Alán Aspuru-Guzik, Alex Zhavoronkov
Reinforced Adversarial Neural Computer for de Novo Molecular Design. Journal of chemical information and modeling 58 (6) (2018)
Nicolas P D Sawaya, Dmitrij Rappoport, Daniel P Tabor, Alán Aspuru-Guzik
Excitonics: A Set of Gates for Molecular Exciton Processing and Signaling. ACS nano 12 (7) (2018)
Sungjin Kim, Adrián Jinich, Alán Aspuru-Guzik
MultiDK: A Multiple Descriptor Multiple Kernel Approach for Molecular Discovery and Its Application to Organic Flow Battery Electrolytes. Journal of chemical information and modeling 57 (4) (2017)
Mostafa Baghbanzadeh, Carleen M Bowers, Dmitrij Rappoport, Tomasz Żaba, Li Yuan, Kyungtae Kang, Kung-Ching Liao, Mathieu Gonidec, Philipp Rothemund, Piotr Cyganik, Alán Aspuru-Guzik, George M Whitesides
Anomalously Rapid Tunneling: Charge Transport across Self-Assembled Monolayers of Oligo(ethylene glycol). Journal of the American Chemical Society 139 (22) (2017)
Rafael Gomez-Bombarelli, Jorge Aguilera-Iparraguirre, Timothy D Hirzel, David Duvenaud, Dougal Maclaurin, Martin A Blood-Forsythe, Hyun Sik Chae, Markus Einzinger, Dong-Gwang Ha, Tony Wu, Georgios Markopoulos, Soonok Jeon, Hosuk Kang, Hiroshi Miyazaki, Masaki Numata, Sunghan Kim, Wenliang Huang, Seong Ik Hong, Marc Baldo, Ryan P Adams, Alán Aspuru-Guzik
Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach. Nature materials 15 (10) (2016)
David Gelbwaser-Klimovsky, Alán Aspuru-Guzik
On thermodynamic inconsistencies in several photosynthetic and solar cell models and how to fix them. Chemical science 8 (2) (2016)
Christoph Kreisbeck, Alán Aspuru-Guzik
Efficiency of energy funneling in the photosystem II supercomplex of higher plants. Chemical science 7 (7) (2016)
Florian Häse, Stéphanie Valleau, Edward Pyzer-Knapp, Alán Aspuru-Guzik
Machine learning exciton dynamics. Chemical science 7 (8) (2016)
Martin A Blood-Forsythe, Thomas Markovich, Robert A DiStasio, Roberto Car, Alán Aspuru-Guzik
Analytical nuclear gradients for the range-separated many-body dispersion model of noncovalent interactions. Chemical science 7 (3) (2015)

Alán Aspuru-Guzik.css-eqlu8i{font-size:small;padding-left:4px;} (A Aspuru-Guzik, Alan Aspuru-Guzik)

Publication Activity (10 Years)

Top Topics

Top Venues

Alán Aspuru-Guzik (A Aspuru-Guzik, Alan Aspuru-Guzik)