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Items: 1 to 50 of 133

1.

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 Feb 8. doi: 10.1021/acs.nanolett.7b04211. [Epub ahead of print]

PMID:
29378412
2.

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
3.

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
4.

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
5.

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.

6.

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.

7.

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.

PMID:
28809455
8.

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
9.

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.

10.

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
11.

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.

12.

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.

13.

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.

14.

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.

15.

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
16.

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.

17.

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
18.

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.

19.

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.

20.

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
21.

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
22.

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
23.

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
24.

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
25.

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
26.

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
27.

Construction of the Fock Matrix on a Grid-Based Molecular Orbital Basis Using GPGPUs.

Losilla SA, Watson MA, Aspuru-Guzik A, Sundholm D.

J Chem Theory Comput. 2015 May 12;11(5):2053-62. doi: 10.1021/ct501128u.

PMID:
26574409
28.

Corrigendum: strong coupling between chlorosomes of photosynthetic bacteria and a confined optical cavity mode.

Coles DM, Yang Y, Wang Y, Grant RT, Taylor RA, Saikin SK, Aspuru-Guzik A, Lidzey DG, Tang JK, Smith JM.

Nat Commun. 2015 Oct 21;6:8713. doi: 10.1038/ncomms9713. No abstract available.

PMID:
26487478
29.

Charge Tunneling along Short Oligoglycine Chains.

Baghbanzadeh M, Bowers CM, Rappoport D, Żaba T, Gonidec M, Al-Sayah MH, Cyganik P, Aspuru-Guzik A, Whitesides GM.

Angew Chem Int Ed Engl. 2015 Dec 1;54(49):14743-7. doi: 10.1002/anie.201507271. Epub 2015 Oct 9.

PMID:
26450132
30.

Strongly Coupled Quantum Heat Machines.

Gelbwaser-Klimovsky D, Aspuru-Guzik A.

J Phys Chem Lett. 2015 Sep 3;6(17):3477-82. doi: 10.1021/acs.jpclett.5b01404. Epub 2015 Aug 24.

PMID:
26291720
31.

Quantum Nonlinear Optics with Polar J-Aggregates in Microcavities.

Herrera F, Peropadre B, Pachon LA, Saikin SK, Aspuru-Guzik A.

J Phys Chem Lett. 2014 Nov 6;5(21):3708-15. doi: 10.1021/jz501905h. Epub 2014 Oct 15.

PMID:
26278740
32.

Exploiting Locality in Quantum Computation for Quantum Chemistry.

McClean JR, Babbush R, Love PJ, Aspuru-Guzik A.

J Phys Chem Lett. 2014 Dec 18;5(24):4368-80. doi: 10.1021/jz501649m. Epub 2014 Dec 8.

PMID:
26273989
33.

Corrigendum: Chromatic acclimation and population dynamics of green sulfur bacteria grown with spectrally tailored light.

Saikin SK, Khin Y, Huh J, Hannout M, Wang Y, Zare F, Aspuru-Guzik A, Tang JK.

Sci Rep. 2015 Jul 13;5:9786. doi: 10.1038/srep09786. No abstract available.

34.

Influence of Force Fields and Quantum Chemistry Approach on Spectral Densities of BChl a in Solution and in FMO Proteins.

Chandrasekaran S, Aghtar M, Valleau S, Aspuru-Guzik A, Kleinekathöfer U.

J Phys Chem B. 2015 Aug 6;119(31):9995-10004. doi: 10.1021/acs.jpcb.5b03654. Epub 2015 Jul 23.

PMID:
26156758
35.

Quantum process tomography by 2D fluorescence spectroscopy.

Pachón LA, Marcus AH, Aspuru-Guzik A.

J Chem Phys. 2015 Jun 7;142(21):212442. doi: 10.1063/1.4919954.

PMID:
26049462
36.

Quantum Simulation of Helium Hydride Cation in a Solid-State Spin Register.

Wang Y, Dolde F, Biamonte J, Babbush R, Bergholm V, Yang S, Jakobi I, Neumann P, Aspuru-Guzik A, Whitfield JD, Wrachtrup J.

ACS Nano. 2015 Aug 25;9(8):7769-74. doi: 10.1021/acsnano.5b01651. Epub 2015 Apr 29.

PMID:
25905564
37.

Compressed Sensing for the Fast Computation of Matrices: Application to Molecular Vibrations.

Sanders JN, Andrade X, Aspuru-Guzik A.

ACS Cent Sci. 2015 Mar 25;1(1):24-32. doi: 10.1021/oc5000404. Epub 2015 Mar 23.

38.

Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems.

Andrade X, Strubbe D, De Giovannini U, Larsen AH, Oliveira MJ, Alberdi-Rodriguez J, Varas A, Theophilou I, Helbig N, Verstraete MJ, Stella L, Nogueira F, Aspuru-Guzik A, Castro A, Marques MA, Rubio A.

Phys Chem Chem Phys. 2015 Dec 21;17(47):31371-96. doi: 10.1039/c5cp00351b.

PMID:
25721500
39.

Fast delocalization leads to robust long-range excitonic transfer in a large quantum chlorosome model.

Sawaya NP, Huh J, Fujita T, Saikin SK, Aspuru-Guzik A.

Nano Lett. 2015 Mar 11;15(3):1722-9. doi: 10.1021/nl504399d. Epub 2015 Feb 26.

PMID:
25694170
40.

Hydrogen-bonded diketopyrrolopyrrole (DPP) pigments as organic semiconductors.

Głowacki ED, Coskun H, Blood-Forsythe MA, Monkowius U, Leonat L, Grzybowski M, Gryko D, White MS, Aspuru-Guzik A, Sariciftci NS.

Org Electron. 2014 Dec;15(12):3521-3528.

41.

Uncertainty of prebiotic scenarios: the case of the non-enzymatic reverse tricarboxylic acid cycle.

Zubarev DY, Rappoport D, Aspuru-Guzik A.

Sci Rep. 2015 Jan 26;5:8009. doi: 10.1038/srep08009.

42.

Practical witness for electronic coherences.

Johnson AS, Yuen-Zhou J, Aspuru-Guzik A, Krich JJ.

J Chem Phys. 2014 Dec 28;141(24):244109. doi: 10.1063/1.4903982.

PMID:
25554135
43.

Strong coupling between chlorosomes of photosynthetic bacteria and a confined optical cavity mode.

Coles DM, Yang Y, Wang Y, Grant RT, Taylor RA, Saikin SK, Aspuru-Guzik A, Lidzey DG, Tang JK, Smith JM.

Nat Commun. 2014 Nov 28;5:5561. doi: 10.1038/ncomms6561. Erratum in: Nat Commun. 2015;6:8713.

PMID:
25429787
44.

Quantum chemical approach to estimating the thermodynamics of metabolic reactions.

Jinich A, Rappoport D, Dunn I, Sanchez-Lengeling B, Olivares-Amaya R, Noor E, Even AB, Aspuru-Guzik A.

Sci Rep. 2014 Nov 12;4:7022. doi: 10.1038/srep07022.

45.

Understanding polymorphism in organic semiconductor thin films through nanoconfinement.

Diao Y, Lenn KM, Lee WY, Blood-Forsythe MA, Xu J, Mao Y, Kim Y, Reinspach JA, Park S, Aspuru-Guzik A, Xue G, Clancy P, Bao Z, Mannsfeld SC.

J Am Chem Soc. 2014 Dec 10;136(49):17046-57. doi: 10.1021/ja507179d. Epub 2014 Nov 26.

PMID:
25333565
46.

Adiabatic quantum simulation of quantum chemistry.

Babbush R, Love PJ, Aspuru-Guzik A.

Sci Rep. 2014 Oct 13;4:6603. doi: 10.1038/srep06603.

47.

Topologically protected excitons in porphyrin thin films.

Yuen-Zhou J, Saikin SK, Yao NY, Aspuru-Guzik A.

Nat Mater. 2014 Nov;13(11):1026-32. doi: 10.1038/nmat4073. Epub 2014 Sep 21.

PMID:
25242533
48.

State-by-state investigation of destructive interference in resonance Raman spectra of neutral tyrosine and the tyrosinate anion with the simplified sum-over-states approach.

Cabalo JB, Saikin SK, Emmons ED, Rappoport D, Aspuru-Guzik A.

J Phys Chem A. 2014 Oct 16;118(41):9675-86. doi: 10.1021/jp506948h. Epub 2014 Oct 3.

PMID:
25233377
49.

Scalable High-Performance Algorithm for the Simulation of Exciton Dynamics. Application to the Light-Harvesting Complex II in the Presence of Resonant Vibrational Modes.

Kreisbeck C, Kramer T, Aspuru-Guzik A.

J Chem Theory Comput. 2014 Sep 9;10(9):4045-54. doi: 10.1021/ct500629s. Epub 2014 Aug 29.

PMID:
26588548
50.

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. 2014 Aug 19;4:6115. doi: 10.1038/srep06115.

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