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Items: 1 to 50 of 158

1.

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.

2.

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 8. doi: 10.1021/jacs.8b09149. [Epub ahead of print]

PMID:
30372044
3.

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.

4.

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.

5.

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
6.

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
7.

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
8.

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
9.

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.

10.

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.

11.

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.

12.

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
13.

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.

14.

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
15.

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.

16.

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
17.

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.

18.

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.

19.

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.

20.

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
21.

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.

PMID:
29495791
22.

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
23.

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
24.

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
25.

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
26.

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.

27.

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.

28.

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.

29.

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
30.

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.

31.

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
32.

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.

33.

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.

34.

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.

35.

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.

36.

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
37.

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.

38.

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
39.

Renewables need a grand-challenge strategy.

Bernstein A, Sargent EH, Aspuru-Guzik A, Cogdell R, Fleming GR, Van Grondelle R, Molina M.

Nature. 2016 Oct 6;538(7623):27-29. doi: 10.1038/538030a. No abstract available.

40.

The Harvard organic photovoltaic dataset.

Lopez SA, Pyzer-Knapp EO, Simm GN, Lutzow T, Li K, Seress LR, Hachmann J, Aspuru-Guzik A.

Sci Data. 2016 Sep 27;3:160086. doi: 10.1038/sdata.2016.86.

41.

Layer-by-Layer Assembled Films of Perylene Diimide- and Squaraine-Containing Metal-Organic Framework-like Materials: Solar Energy Capture and Directional Energy Transfer.

Park HJ, So MC, Gosztola D, Wiederrecht GP, Emery JD, Martinson AB, Er S, Wilmer CE, Vermeulen NA, Aspuru-Guzik A, Stoddart JF, Farha OK, Hupp JT.

ACS Appl Mater Interfaces. 2016 Sep 28;8(38):24983-8. doi: 10.1021/acsami.6b03307. Epub 2016 Sep 16.

PMID:
27617568
42.

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

Gómez-Bombarelli R, Aguilera-Iparraguirre J, Hirzel TD, Duvenaud D, Maclaurin D, Blood-Forsythe MA, Chae HS, Einzinger M, Ha DG, Wu T, Markopoulos G, Jeon S, Kang H, Miyazaki H, Numata M, Kim S, Huang W, Hong SI, Baldo M, Adams RP, Aspuru-Guzik A.

Nat Mater. 2016 Oct;15(10):1120-7. doi: 10.1038/nmat4717. Epub 2016 Aug 8.

PMID:
27500805
43.

Machine learning exciton dynamics.

Häse F, Valleau S, Pyzer-Knapp E, Aspuru-Guzik A.

Chem Sci. 2016 Aug 1;7(8):5139-5147. doi: 10.1039/c5sc04786b. Epub 2016 Apr 1.

44.

Efficiency of energy funneling in the photosystem II supercomplex of higher plants.

Kreisbeck C, Aspuru-Guzik A.

Chem Sci. 2016 Jul 1;7(7):4174-4183. doi: 10.1039/c5sc04296h. Epub 2016 Feb 29.

45.

Error Sensitivity to Environmental Noise in Quantum Circuits for Chemical State Preparation.

Sawaya NP, Smelyanskiy M, McClean JR, Aspuru-Guzik A.

J Chem Theory Comput. 2016 Jul 12;12(7):3097-108. doi: 10.1021/acs.jctc.6b00220. Epub 2016 Jun 17.

PMID:
27254482
46.

Efficient photon triplet generation in integrated nanophotonic waveguides.

Moebius MG, Herrera F, Griesse-Nascimento S, Reshef O, Evans CC, Guerreschi GG, Aspuru-Guzik A, Mazur E.

Opt Express. 2016 May 2;24(9):9932-54. doi: 10.1364/OE.24.009932.

PMID:
27137604
47.

Coherent Dynamics of Mixed Frenkel and Charge-Transfer Excitons in Dinaphtho[2,3-b:2'3'-f]thieno[3,2-b]-thiophene Thin Films: The Importance of Hole Delocalization.

Fujita T, Atahan-Evrenk S, Sawaya NP, Aspuru-Guzik A.

J Phys Chem Lett. 2016 Apr 7;7(7):1374-80. doi: 10.1021/acs.jpclett.6b00364. Epub 2016 Mar 28.

PMID:
27011327
48.

Analytical nuclear gradients for the range-separated many-body dispersion model of noncovalent interactions.

Blood-Forsythe MA, Markovich T, DiStasio RA Jr, Car R, Aspuru-Guzik A.

Chem Sci. 2016 Mar 1;7(3):1712-1728. doi: 10.1039/c5sc03234b. Epub 2015 Oct 27.

49.

The role of interparticle interaction and environmental coupling in a two-particle open quantum system.

Laguna HG, Sagar RP, Tempel DG, Aspuru-Guzik A.

Phys Chem Chem Phys. 2016 Jan 7;18(1):436-47. doi: 10.1039/c5cp05927e. Epub 2015 Nov 30.

PMID:
26616490
50.

Diffusion Monte Carlo Study of Para-Diiodobenzene Polymorphism Revisited.

Hongo K, Watson MA, Iitaka T, Aspuru-Guzik A, Maezono R.

J Chem Theory Comput. 2015 Mar 10;11(3):907-17. doi: 10.1021/ct500401p. Epub 2015 Mar 2.

PMID:
26579744

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