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Items: 1 to 50 of 170

1.

Discovery of blue singlet exciton fission molecules via a high-throughput virtual screening and experimental approach.

Perkinson CF, Tabor DP, Einzinger M, Sheberla D, Utzat H, Lin TA, Congreve DN, Bawendi MG, Aspuru-Guzik A, Baldo MA.

J Chem Phys. 2019 Sep 28;151(12):121102. doi: 10.1063/1.5114789.

PMID:
31575171
2.

Deep learning enables rapid identification of potent DDR1 kinase inhibitors.

Zhavoronkov A, Ivanenkov YA, Aliper A, Veselov MS, Aladinskiy VA, Aladinskaya AV, Terentiev VA, Polykovskiy DA, Kuznetsov MD, Asadulaev A, Volkov Y, Zholus A, Shayakhmetov RR, Zhebrak A, Minaeva LI, Zagribelnyy BA, Lee LH, Soll R, Madge D, Xing L, Guo T, Aspuru-Guzik A.

Nat Biotechnol. 2019 Sep;37(9):1038-1040. doi: 10.1038/s41587-019-0224-x. Epub 2019 Sep 2.

PMID:
31477924
3.

Quantum Chemistry in the Age of Quantum Computing.

Cao Y, Romero J, Olson JP, Degroote M, Johnson PD, Kieferová M, Kivlichan ID, Menke T, Peropadre B, Sawaya NPD, Sim S, Veis L, Aspuru-Guzik A.

Chem Rev. 2019 Oct 9;119(19):10856-10915. doi: 10.1021/acs.chemrev.8b00803. Epub 2019 Aug 30.

PMID:
31469277
4.

A Mixed Quantum Chemistry/Machine Learning Approach for the Fast and Accurate Prediction of Biochemical Redox Potentials and Its Large-Scale Application to 315 000 Redox Reactions.

Jinich A, Sanchez-Lengeling B, Ren H, Harman R, Aspuru-Guzik A.

ACS Cent Sci. 2019 Jul 24;5(7):1199-1210. doi: 10.1021/acscentsci.9b00297. Epub 2019 Jun 7.

5.

In Situ Electron Microscopy Investigation of Sodiation of Titanium Disulfide Nanoflakes.

Wang X, Yao Z, Hwang S, Pan Y, Dong H, Fu M, Li N, Sun K, Gan H, Yao Y, Aspuru-Guzik A, Xu Q, Su D.

ACS Nano. 2019 Aug 27;13(8):9421-9430. doi: 10.1021/acsnano.9b04222. Epub 2019 Aug 12.

PMID:
31386342
6.

Predicting Feasible Organic Reaction Pathways Using Heuristically Aided Quantum Chemistry.

Rappoport D, Aspuru-Guzik A.

J Chem Theory Comput. 2019 Jul 9;15(7):4099-4112. doi: 10.1021/acs.jctc.9b00126. Epub 2019 Jun 19.

PMID:
31244127
7.

Extending the Lifetime of Organic Flow Batteries via Redox State Management.

Goulet MA, Tong L, Pollack DA, Tabor DP, Odom SA, Aspuru-Guzik A, Kwan EE, Gordon RG, Aziz MJ.

J Am Chem Soc. 2019 May 22;141(20):8014-8019. doi: 10.1021/jacs.8b13295. Epub 2019 Apr 26.

PMID:
30945536
8.

Autonomous Molecular Design: Then and Now.

Dimitrov T, Kreisbeck C, Becker JS, Aspuru-Guzik A, Saikin SK.

ACS Appl Mater Interfaces. 2019 Jul 17;11(28):24825-24836. doi: 10.1021/acsami.9b01226. Epub 2019 Mar 25.

PMID:
30908004
9.

Charting a course for chemistry.

Aspuru-Guzik A, Baik MH, Balasubramanian S, Banerjee R, Bart S, Borduas-Dedekind N, Chang S, Chen P, Corminboeuf C, Coudert FX, Cronin L, Crudden C, Cuk T, Doyle AG, Fan C, Feng X, Freedman D, Furukawa S, Ghosh S, Glorius F, Jeffries-El M, Katsonis N, Li A, Linse SS, Marchesan S, Maulide N, Milo A, Narayan ARH, Naumov P, Nevado C, Nyokong T, Palacin R, Reid M, Robinson C, Robinson G, Sarpong R, Schindler C, Schlau-Cohen GS, Schmidt TW, Sessoli R, Shao-Horn Y, Sleiman H, Sutherland J, Taylor A, Tezcan A, Tortosa M, Walsh A, Watson AJB, Weckhuysen BM, Weiss E, Wilson D, Yam VW, Yang X, Ying JY, Yoon T, You SL, Zarbin AJG, Zhang H.

Nat Chem. 2019 Apr;11(4):286-294. doi: 10.1038/s41557-019-0236-7. No abstract available.

PMID:
30903035
10.

How machine learning can assist the interpretation of ab initio molecular dynamics simulations and conceptual understanding of chemistry.

Häse F, Fdez Galván I, Aspuru-Guzik A, Lindh R, Vacher M.

Chem Sci. 2018 Dec 21;10(8):2298-2307. doi: 10.1039/c8sc04516j. eCollection 2019 Feb 28.

11.

qTorch: The quantum tensor contraction handler.

Fried ES, Sawaya NPD, Cao Y, Kivlichan ID, Romero J, Aspuru-Guzik A.

PLoS One. 2018 Dec 10;13(12):e0208510. doi: 10.1371/journal.pone.0208510. eCollection 2018.

12.

Closed-loop discovery platform integration is needed for artificial intelligence to make an impact in drug discovery.

Saikin SK, Kreisbeck C, Sheberla D, Becker JS, A AG.

Expert Opin Drug Discov. 2019 Jan;14(1):1-4. doi: 10.1080/17460441.2019.1546690. Epub 2018 Nov 29. No abstract available. Erratum in: Expert Opin Drug Discov. 2019 Sep 18;:1.

PMID:
30488727
13.

Chimera: enabling hierarchy based multi-objective optimization for self-driving laboratories.

Häse F, Roch LM, Aspuru-Guzik A.

Chem Sci. 2018 Aug 28;9(39):7642-7655. doi: 10.1039/c8sc02239a. eCollection 2018 Oct 21.

14.

Mapping Forbidden Emission to Structure in Self-Assembled Organic Nanoparticles.

Hinton DA, Ng JD, Sun J, Lee S, Saikin SK, Logsdon J, White DS, Marquard AN, Cavell AC, Krasecki VK, Knapper KA, Lupo KM, Wasielewski MR, Aspuru-Guzik A, Biteen JS, Gopalan P, Goldsmith RH.

J Am Chem Soc. 2018 Nov 21;140(46):15827-15841. doi: 10.1021/jacs.8b09149. Epub 2018 Nov 8.

PMID:
30372044
15.

Quantum chemistry reveals thermodynamic principles of redox biochemistry.

Jinich A, Flamholz A, Ren H, Kim SJ, Sanchez-Lengeling B, Cotton CAR, Noor E, Aspuru-Guzik A, Bar-Even A.

PLoS Comput Biol. 2018 Oct 24;14(10):e1006471. doi: 10.1371/journal.pcbi.1006471. eCollection 2018 Oct.

16.

Phoenics: A Bayesian Optimizer for Chemistry.

Häse F, Roch LM, Kreisbeck C, Aspuru-Guzik A.

ACS Cent Sci. 2018 Sep 26;4(9):1134-1145. doi: 10.1021/acscentsci.8b00307. Epub 2018 Aug 24.

17.

Precise Control of Thermal and Redox Properties of Organic Hole-Transport Materials.

Chiykowski VA, Cao Y, Tan H, Tabor DP, Sargent EH, Aspuru-Guzik A, Berlinguette CP.

Angew Chem Int Ed Engl. 2018 Nov 19;57(47):15529-15533. doi: 10.1002/anie.201810809. Epub 2018 Oct 26.

PMID:
30267466
18.

Inverse molecular design using machine learning: Generative models for matter engineering.

Sanchez-Lengeling B, Aspuru-Guzik A.

Science. 2018 Jul 27;361(6400):360-365. doi: 10.1126/science.aat2663. Epub 2018 Jul 26. Review.

PMID:
30049875
19.

High-Voltage-Assisted Mechanical Stabilization of Single-Molecule Junctions.

Gelbwaser-Klimovsky D, Aspuru-Guzik A, Thoss M, Peskin U.

Nano Lett. 2018 Aug 8;18(8):4727-4733. doi: 10.1021/acs.nanolett.8b01127. Epub 2018 Jul 16.

PMID:
29923410
20.

Excitonics: A Set of Gates for Molecular Exciton Processing and Signaling.

Sawaya NPD, Rappoport D, Tabor DP, Aspuru-Guzik A.

ACS Nano. 2018 Jul 24;12(7):6410-6420. doi: 10.1021/acsnano.8b00584. Epub 2018 Jun 26.

PMID:
29920202
21.

Automatic Differentiation in Quantum Chemistry with Applications to Fully Variational Hartree-Fock.

Tamayo-Mendoza T, Kreisbeck C, Lindh R, Aspuru-Guzik A.

ACS Cent Sci. 2018 May 23;4(5):559-566. doi: 10.1021/acscentsci.7b00586. Epub 2018 May 9.

22.

Disentanglement of excited-state dynamics with implications for FRET measurements: two-dimensional electronic spectroscopy of a BODIPY-functionalized cavitand.

Otto JP, Wang L, Pochorovski I, Blau SM, Aspuru-Guzik A, Bao Z, Engel GS, Chiu M.

Chem Sci. 2018 Mar 15;9(15):3694-3703. doi: 10.1039/c8sc00818c. eCollection 2018 Apr 21.

23.

Reinforced Adversarial Neural Computer for de Novo Molecular Design.

Putin E, Asadulaev A, Ivanenkov Y, Aladinskiy V, Sanchez-Lengeling B, Aspuru-Guzik A, Zhavoronkov A.

J Chem Inf Model. 2018 Jun 25;58(6):1194-1204. doi: 10.1021/acs.jcim.7b00690. Epub 2018 Jun 12.

24.

Single-Atom Heat Machines Enabled by Energy Quantization.

Gelbwaser-Klimovsky D, Bylinskii A, Gangloff D, Islam R, Aspuru-Guzik A, Vuletic V.

Phys Rev Lett. 2018 Apr 27;120(17):170601. doi: 10.1103/PhysRevLett.120.170601.

PMID:
29756824
25.

Photochemical Control of Exciton Superradiance in Light-Harvesting Nanotubes.

Doria S, Sinclair TS, Klein ND, Bennett DIG, Chuang C, Freyria FS, Steiner CP, Foggi P, Nelson KA, Cao J, Aspuru-Guzik A, Lloyd S, Caram JR, Bawendi MG.

ACS Nano. 2018 May 22;12(5):4556-4564. doi: 10.1021/acsnano.8b00911. Epub 2018 May 3.

26.

Mechanistic Regimes of Vibronic Transport in a Heterodimer and the Design Principle of Incoherent Vibronic Transport in Phycobiliproteins.

Bennett DIG, Malý P, Kreisbeck C, van Grondelle R, Aspuru-Guzik A.

J Phys Chem Lett. 2018 May 17;9(10):2665-2670. doi: 10.1021/acs.jpclett.8b00844. Epub 2018 May 7.

PMID:
29683676
27.

Machine learning for quantum dynamics: deep learning of excitation energy transfer properties.

Häse F, Kreisbeck C, Aspuru-Guzik A.

Chem Sci. 2017 Dec 1;8(12):8419-8426. doi: 10.1039/c7sc03542j. Epub 2017 Oct 23.

28.

Quantum Simulation of Electronic Structure with Linear Depth and Connectivity.

Kivlichan ID, McClean J, Wiebe N, Gidney C, Aspuru-Guzik A, Chan GK, Babbush R.

Phys Rev Lett. 2018 Mar 16;120(11):110501. doi: 10.1103/PhysRevLett.120.110501.

PMID:
29601758
29.

Local protein solvation drives direct down-conversion in phycobiliprotein PC645 via incoherent vibronic transport.

Blau SM, Bennett DIG, Kreisbeck C, Scholes GD, Aspuru-Guzik A.

Proc Natl Acad Sci U S A. 2018 Apr 10;115(15):E3342-E3350. doi: 10.1073/pnas.1800370115. Epub 2018 Mar 27.

30.

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

Gómez-Bombarelli R, Wei JN, Duvenaud D, Hernández-Lobato JM, Sánchez-Lengeling B, Sheberla D, Aguilera-Iparraguirre J, Hirzel TD, Adams RP, Aspuru-Guzik A.

ACS Cent Sci. 2018 Feb 28;4(2):268-276. doi: 10.1021/acscentsci.7b00572. Epub 2018 Jan 12.

31.

The Matter Simulation (R)evolution.

Aspuru-Guzik A, Lindh R, Reiher M.

ACS Cent Sci. 2018 Feb 28;4(2):144-152. doi: 10.1021/acscentsci.7b00550. Epub 2018 Feb 6. Review.

32.

Reproducing Quantum Probability Distributions at the Speed of Classical Dynamics: A New Approach for Developing Force-Field Functors.

Sundar V, Gelbwaser-Klimovsky D, Aspuru-Guzik A.

J Phys Chem Lett. 2018 Apr 5;9(7):1721-1727. doi: 10.1021/acs.jpclett.7b03254. Epub 2018 Mar 21.

PMID:
29528650
33.

Temperature-dependent conformations of exciton-coupled Cy3 dimers in double-stranded DNA.

Kringle L, Sawaya NPD, Widom J, Adams C, Raymer MG, Aspuru-Guzik A, Marcus AH.

J Chem Phys. 2018 Feb 28;148(8):085101. doi: 10.1063/1.5020084.

34.

Exploring Electronic Structure and Order in Polymers via Single-Particle Microresonator Spectroscopy.

Horak EH, Rea MT, Heylman KD, Gelbwaser-Klimovsky D, Saikin SK, Thompson BJ, Kohler DD, Knapper KA, Wei W, Pan F, Gopalan P, Wright JC, Aspuru-Guzik A, Goldsmith RH.

Nano Lett. 2018 Mar 14;18(3):1600-1607. doi: 10.1021/acs.nanolett.7b04211. Epub 2018 Feb 8.

PMID:
29378412
35.

Use machine learning to find energy materials.

De Luna P, Wei J, Bengio Y, Aspuru-Guzik A, Sargent E.

Nature. 2017 Dec 7;552(7683):23-27. doi: 10.1038/d41586-017-07820-6. No abstract available.

PMID:
29219978
36.

Programmed coherent coupling in a synthetic DNA-based excitonic circuit.

Boulais É, Sawaya NPD, Veneziano R, Andreoni A, Banal JL, Kondo T, Mandal S, Lin S, Schlau-Cohen GS, Woodbury NW, Yan H, Aspuru-Guzik A, Bathe M.

Nat Mater. 2018 Feb;17(2):159-166. doi: 10.1038/nmat5033. Epub 2017 Nov 13.

PMID:
29180771
37.

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

Tong L, Chen Q, Wong AA, Gómez-Bombarelli R, Aspuru-Guzik A, Gordon RG, Aziz MJ.

Phys Chem Chem Phys. 2017 Dec 6;19(47):31684-31691. doi: 10.1039/c7cp05881k.

PMID:
29165500
38.

Absence of Selection for Quantum Coherence in the Fenna-Matthews-Olson Complex: A Combined Evolutionary and Excitonic Study.

Valleau S, Studer RA, Häse F, Kreisbeck C, Saer RG, Blankenship RE, Shakhnovich EI, Aspuru-Guzik A.

ACS Cent Sci. 2017 Oct 25;3(10):1086-1095. doi: 10.1021/acscentsci.7b00269. Epub 2017 Aug 30.

39.

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

Ihn SG, Lee N, Jeon SO, Sim M, Kang H, Jung Y, Huh DH, Son YM, Lee SY, Numata M, Miyazaki H, Gómez-Bombarelli R, Aguilera-Iparraguirre J, Hirzel T, Aspuru-Guzik A, Kim S, Lee S.

Adv Sci (Weinh). 2017 Mar 23;4(8):1600502. doi: 10.1002/advs.201600502. eCollection 2017 Aug.

40.

A Nanophotonic Structure Containing Living Photosynthetic Bacteria.

Coles D, Flatten LC, Sydney T, Hounslow E, Saikin SK, Aspuru-Guzik A, Vedral V, Tang JK, Taylor RA, Smith JM, Lidzey DG.

Small. 2017 Oct;13(38). doi: 10.1002/smll.201701777. Epub 2017 Aug 15.

41.

Taking six-dimensional spectra in finite time.

Goodknight J, Aspuru-Guzik A.

Science. 2017 Jun 30;356(6345):1333. doi: 10.1126/science.aan2842. No abstract available.

PMID:
28663456
42.

Erratum: A two-qubit photonic quantum processor and its application to solving systems of linear equations.

Barz S, Kassal I, Ringbauer M, Lipp YO, Dakić B, Aspuru-Guzik A, Walther P.

Sci Rep. 2017 May 12;7:42653. doi: 10.1038/srep42653. No abstract available.

43.

Anomalously Rapid Tunneling: Charge Transport across Self-Assembled Monolayers of Oligo(ethylene glycol).

Baghbanzadeh M, Bowers CM, Rappoport D, Żaba T, Yuan L, Kang K, Liao KC, Gonidec M, Rothemund P, Cyganik P, Aspuru-Guzik A, Whitesides GM.

J Am Chem Soc. 2017 Jun 7;139(22):7624-7631. doi: 10.1021/jacs.7b02770. Epub 2017 May 24.

PMID:
28492077
44.

Chiral Sugars Drive Enantioenrichment in Prebiotic Amino Acid Synthesis.

Wagner AJ, Zubarev DY, Aspuru-Guzik A, Blackmond DG.

ACS Cent Sci. 2017 Apr 26;3(4):322-328. doi: 10.1021/acscentsci.7b00085. Epub 2017 Mar 21.

45.

Learning More, with Less.

Sánchez-Lengeling B, Aspuru-Guzik A.

ACS Cent Sci. 2017 Apr 26;3(4):275-277. doi: 10.1021/acscentsci.7b00153. Epub 2017 Apr 18. No abstract available.

46.

On thermodynamic inconsistencies in several photosynthetic and solar cell models and how to fix them.

Gelbwaser-Klimovsky D, Aspuru-Guzik A.

Chem Sci. 2017 Feb 1;8(2):1008-1014. doi: 10.1039/c6sc04350j. Epub 2016 Oct 26.

47.

Using coherence to enhance function in chemical and biophysical systems.

Scholes GD, Fleming GR, Chen LX, Aspuru-Guzik A, Buchleitner A, Coker DF, Engel GS, van Grondelle R, Ishizaki A, Jonas DM, Lundeen JS, McCusker JK, Mukamel S, Ogilvie JP, Olaya-Castro A, Ratner MA, Spano FC, Whaley KB, Zhu X.

Nature. 2017 Mar 29;543(7647):647-656. doi: 10.1038/nature21425. Review.

48.

MultiDK: A Multiple Descriptor Multiple Kernel Approach for Molecular Discovery and Its Application to Organic Flow Battery Electrolytes.

Kim S, Jinich A, Aspuru-Guzik A.

J Chem Inf Model. 2017 Apr 24;57(4):657-668. doi: 10.1021/acs.jcim.6b00332. Epub 2017 Apr 10.

PMID:
28328209
49.

Neural Networks for the Prediction of Organic Chemistry Reactions.

Wei JN, Duvenaud D, Aspuru-Guzik A.

ACS Cent Sci. 2016 Oct 26;2(10):725-732. Epub 2016 Oct 14.

50.

Proposal for Microwave Boson Sampling.

Peropadre B, Guerreschi GG, Huh J, Aspuru-Guzik A.

Phys Rev Lett. 2016 Sep 30;117(14):140505. Epub 2016 Sep 28.

PMID:
27740779

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