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Alán Aspuru-Guzik - Publications

Affiliations: 
Chemistry and Chemical Biology Harvard University, Cambridge, MA, United States 
Area:
energy transfer in photosynthetic complexes, spectroscopy of molecules in nanoscale environments
Website:
http://aspuru.chem.harvard.edu/about-alan/
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Year Citation  Score
2024 Nigam A, Pollice R, Friederich P, Aspuru-Guzik A. Artificial design of organic emitters a genetic algorithm enhanced by a deep neural network. Chemical Science. 15: 2618-2639. PMID 38362419 DOI: 10.1039/d3sc05306g  0.608
2023 Back S, Aspuru-Guzik A, Ceriotti M, Gryn'ova G, Grzybowski B, Gu GH, Hein J, Hippalgaonkar K, Hormázabal R, Jung Y, Kim S, Kim WY, Moosavi SM, Noh J, Park C, et al. Accelerated chemical science with AI. Digital Discovery. 3: 23-33. PMID 38239898 DOI: 10.1039/d3dd00213f  0.41
2023 Pablo-García S, Morandi S, Vargas-Hernández RA, Jorner K, Ivković Ž, López N, Aspuru-Guzik A. Fast evaluation of the adsorption energy of organic molecules on metals via graph neural networks. Nature Computational Science. 3: 433-442. PMID 38177837 DOI: 10.1038/s43588-023-00437-y  0.74
2023 Krasecki VK, Sharma A, Cavell AC, Forman C, Guo SY, Jensen ET, Smith MA, Czerwinski R, Friederich P, Hickman RJ, Gianneschi N, Aspuru-Guzik A, Cronin L, Goldsmith RH. The Role of Experimental Noise in a Hybrid Classical-Molecular Computer to Solve Combinatorial Optimization Problems. Acs Central Science. 9: 1453-1465. PMID 37521801 DOI: 10.1021/acscentsci.3c00515  0.621
2023 Lo S, Seifrid M, Gaudin T, Aspuru-Guzik A. Augmenting Polymer Datasets by Iterative Rearrangement. Journal of Chemical Information and Modeling. PMID 37390494 DOI: 10.1021/acs.jcim.3c00144  0.68
2023 Kao PY, Yang YC, Chiang WY, Hsiao JY, Cao Y, Aliper A, Ren F, Aspuru-Guzik A, Zhavoronkov A, Hsieh MH, Lin YC. Exploring the Advantages of Quantum Generative Adversarial Networks in Generative Chemistry. Journal of Chemical Information and Modeling. PMID 37171372 DOI: 10.1021/acs.jcim.3c00562  0.301
2023 Vargas-Hernández RA, Jorner K, Pollice R, Aspuru-Guzik A. Inverse molecular design and parameter optimization with Hückel theory using automatic differentiation. The Journal of Chemical Physics. 158: 104801. PMID 36922116 DOI: 10.1063/5.0137103  0.754
2023 Ren F, Ding X, Zheng M, Korzinkin M, Cai X, Zhu W, Mantsyzov A, Aliper A, Aladinskiy V, Cao Z, Kong S, Long X, Man Liu BH, Liu Y, Naumov V, ... ... Aspuru-Guzik A, et al. AlphaFold accelerates artificial intelligence powered drug discovery: efficient discovery of a novel CDK20 small molecule inhibitor. Chemical Science. 14: 1443-1452. PMID 36794205 DOI: 10.1039/d2sc05709c  0.486
2022 Wu TC, Aguilar-Granda A, Hotta K, Yazdani SA, Pollice R, Vestfrid J, Hao H, Lavigne C, Seifrid M, Angello N, Bencheikh F, Hein JE, Burke M, Adachi C, Aspuru-Guzik A. A Materials Acceleration Platform for Organic Laser Discovery. Advanced Materials (Deerfield Beach, Fla.). e2207070. PMID 36373553 DOI: 10.1002/adma.202207070  0.702
2022 Krenn M, Ai Q, Barthel S, Carson N, Frei A, Frey NC, Friederich P, Gaudin T, Gayle AA, Jablonka KM, Lameiro RF, Lemm D, Lo A, Moosavi SM, Nápoles-Duarte JM, ... ... Aspuru-Guzik A, et al. SELFIES and the future of molecular string representations. Patterns (New York, N.Y.). 3: 100588. PMID 36277819 DOI: 10.1016/j.patter.2022.100588  0.707
2022 Yao Z, Lum Y, Johnston A, Mejia-Mendoza LM, Zhou X, Wen Y, Aspuru-Guzik A, Sargent EH, Seh ZW. Machine learning for a sustainable energy future. Nature Reviews. Materials. 1-14. PMID 36277083 DOI: 10.1038/s41578-022-00490-5  0.525
2022 Krenn M, Pollice R, Guo SY, Aldeghi M, Cervera-Lierta A, Friederich P, Dos Passos Gomes G, Häse F, Jinich A, Nigam A, Yao Z, Aspuru-Guzik A. On scientific understanding with artificial intelligence. Nature Reviews. Physics. 1-9. PMID 36247217 DOI: 10.1038/s42254-022-00518-3  0.779
2022 Seifrid M, Pollice R, Aguilar-Granda A, Morgan Chan Z, Hotta K, Ser CT, Vestfrid J, Wu TC, Aspuru-Guzik A. Autonomous Chemical Experiments: Challenges and Perspectives on Establishing a Self-Driving Lab. Accounts of Chemical Research. PMID 35948428 DOI: 10.1021/acs.accounts.2c00220  0.709
2022 Herbert JM, Head-Gordon M, Hratchian HP, Head-Gordon T, Amaro RE, Aspuru-Guzik A, Hoffmann R, Parish CA, Payne CM, Van Voorhis T. Words Matter: On the Debate over Free Speech, Inclusivity, and Academic Excellence. The Journal of Physical Chemistry Letters. 13: 7100-7104. PMID 35924341 DOI: 10.1021/acs.jpclett.2c02242  0.695
2022 Schleich P, Kottmann JS, Aspuru-Guzik A. Improving the accuracy of the variational quantum eigensolver for molecular systems by the explicitly-correlated perturbative [2]correction. Physical Chemistry Chemical Physics : Pccp. 24: 13550-13564. PMID 35638435 DOI: 10.1039/d2cp00247g  0.322
2022 Kim S, Noh J, Gu GH, Aspuru-Guzik A, Jung Y. Correction to "Generative Adversarial Networks for Crystal Structure Prediction". Acs Central Science. 8: 402. PMID 35355815 DOI: 10.1021/acscentsci.2c00218  0.348
2022 Holst DP, Friederich P, Aspuru-Guzik A, Bender TP. Updated Calibrated Model for the Prediction of Molecular Frontier Orbital Energies and Its Application to Boron Subphthalocyanines. Journal of Chemical Information and Modeling. PMID 35171589 DOI: 10.1021/acs.jcim.1c01048  0.638
2022 Seifrid M, Hickman RJ, Aguilar-Granda A, Lavigne C, Vestfrid J, Wu TC, Gaudin T, Hopkins EJ, Aspuru-Guzik A. Routescore: Punching the Ticket to More Efficient Materials Development. Acs Central Science. 8: 122-131. PMID 35106378 DOI: 10.1021/acscentsci.1c01002  0.708
2022 Gensch T, Dos Passos Gomes G, Friederich P, Peters E, Gaudin T, Pollice R, Jorner K, Nigam A, Lindner-D'Addario M, Sigman MS, Aspuru-Guzik A. A Comprehensive Discovery Platform for Organophosphorus Ligands for Catalysis. Journal of the American Chemical Society. PMID 35020383 DOI: 10.1021/jacs.1c09718  0.781
2021 Christensen M, Yunker LPE, Adedeji F, Häse F, Roch LM, Gensch T, Dos Passos Gomes G, Zepel T, Sigman MS, Aspuru-Guzik A, Hein JE. Data-science driven autonomous process optimization. Communications Chemistry. 4: 112. PMID 36697524 DOI: 10.1038/s42004-021-00550-x  0.724
2021 Epifanovsky E, Gilbert ATB, Feng X, Lee J, Mao Y, Mardirossian N, Pokhilko P, White AF, Coons MP, Dempwolff AL, Gan Z, Hait D, Horn PR, Jacobson LD, Kaliman I, ... ... Aspuru-Guzik A, et al. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. The Journal of Chemical Physics. 155: 084801. PMID 34470363 DOI: 10.1063/5.0055522  0.761
2021 Goulet MA, Tong L, Pollack DA, Tabor DP, Odom SA, Aspuru-Guzik A, Kwan EE, Gordon RG, Aziz MJ. Correction to "Extending the Lifetime of Organic Flow Batteries via Redox State Management". Journal of the American Chemical Society. PMID 34406739 DOI: 10.1021/jacs.1c05529  0.757
2021 Friederich P, Häse F, Proppe J, Aspuru-Guzik A. Machine-learned potentials for next-generation matter simulations. Nature Materials. 20: 750-761. PMID 34045696 DOI: 10.1038/s41563-020-0777-6  0.627
2021 Seifrid M, Aspuru-Guzik A. You Wouldn't Download a Molecule! Now, ChemSCAD Makes It Possible. Acs Central Science. 7: 228-230. PMID 33655062 DOI: 10.1021/acscentsci.1c00108  0.663
2021 Pollice R, Dos Passos Gomes G, Aldeghi M, Hickman RJ, Krenn M, Lavigne C, Lindner-D'Addario M, Nigam A, Ser CT, Yao Z, Aspuru-Guzik A. Data-Driven Strategies for Accelerated Materials Design. Accounts of Chemical Research. PMID 33528245 DOI: 10.1021/acs.accounts.0c00785  0.798
2020 Friederich P, Dos Passos Gomes G, De Bin R, Aspuru-Guzik A, Balcells D. Machine learning dihydrogen activation in the chemical space surrounding Vaska's complex. Chemical Science. 11: 4584-4601. PMID 33224459 DOI: 10.1039/D0Sc00445F  0.781
2020 Zhao C, Wang Q, Yao Z, Wang J, Sánchez-Lengeling B, Ding F, Qi X, Lu Y, Bai X, Li B, Li H, Aspuru-Guzik A, Huang X, Delmas C, Wagemaker M, et al. Rational design of layered oxide materials for sodium-ion batteries. Science (New York, N.Y.). 370: 708-711. PMID 33154140 DOI: 10.1126/science.aay9972  0.508
2020 Häse F, Roch LM, Friederich P, Aspuru-Guzik A. Designing and understanding light-harvesting devices with machine learning. Nature Communications. 11: 4587. PMID 32917886 DOI: 10.1038/S41467-020-17995-8  0.639
2020 Kim S, Noh J, Gu GH, Aspuru-Guzik A, Jung Y. Generative Adversarial Networks for Crystal Structure Prediction. Acs Central Science. 6: 1412-1420. PMID 32875082 DOI: 10.1021/Acscentsci.0C00426  0.488
2020 Wang Q, Yao Z, Zhao C, Verhallen T, Tabor DP, Liu M, Ooms F, Kang F, Aspuru-Guzik A, Hu YS, Wagemaker M, Li B. Interface chemistry of an amide electrolyte for highly reversible lithium metal batteries. Nature Communications. 11: 4188. PMID 32826904 DOI: 10.1038/S41467-020-17976-X  0.754
2020 Mills LR, Monteith J, Dos Passos Gomes G, Aspuru-Guzik A, Rousseaux SAL. The cyclopropane ring as a reporter of radical leaving-group reactivity for Ni-catalyzed C(sp3)-O arylation. Journal of the American Chemical Society. PMID 32609494 DOI: 10.1021/Jacs.0C06904  0.727
2020 Lebedev YN, Apte C, Cheng S, Lavigne C, Lough A, Seferos DS, Aspuru-Guzik A, Yudin AK. Boramidine: a Versatile Structural Motif for the Design of Fluorescent Heterocycles. Journal of the American Chemical Society. PMID 32602711 DOI: 10.1021/Jacs.0C05410  0.307
2020 MacLeod BP, Parlane FGL, Morrissey TD, Häse F, Roch LM, Dettelbach KE, Moreira R, Yunker LPE, Rooney MB, Deeth JR, Lai V, Ng GJ, Situ H, Zhang RH, Elliott MS, ... ... Aspuru-Guzik A, et al. Self-driving laboratory for accelerated discovery of thin-film materials. Science Advances. 6: eaaz8867. PMID 32426501 DOI: 10.1126/Sciadv.Aaz8867  0.579
2020 Muratov EN, Bajorath J, Sheridan RP, Tetko IV, Filimonov D, Poroikov V, Oprea TI, Baskin II, Varnek A, Roitberg A, Isayev O, Curtalolo S, Fourches D, Cohen Y, Aspuru-Guzik A, et al. QSAR without borders. Chemical Society Reviews. PMID 32356548 DOI: 10.1039/D0Cs00098A  0.303
2020 Roch LM, Saikin SK, Häse F, Friederich P, Goldsmith RH, León S, Aspuru-Guzik A. From Absorption Spectra to Charge Transfer in Nanoaggregates of Oligomers with Machine Learning. Acs Nano. PMID 32338888 DOI: 10.1021/Acsnano.0C00384  0.655
2020 Zhao C, Yao Z, Wang Q, Li H, Wang J, Liu M, Ganapathy S, Lu Y, Cabana J, Li B, Bai X, Aspuru-Guzik A, Wagemaker M, Chen L, Hu YS. Revealing High Na-Content P2-Type Layered Oxides for Advanced Sodium-Ion Cathodes. Journal of the American Chemical Society. PMID 32118416 DOI: 10.1021/Jacs.9B13572  0.553
2020 Kivlichan I, Gidney CM, Berry D, McClean JR, Sun W, Jiang Z, Rubin N, Fowler A, Aspuru-Guzik A, Neven H, Babbush R. Improved Fault-Tolerant Quantum Simulation of Condensed-Phase Correlated Electrons via Trotterization Arxiv: Quantum Physics. 4: 296. DOI: 10.22331/Q-2020-07-16-296  0.699
2020 McArdle S, Endo S, Aspuru-Guzik A, Benjamin SC, Yuan X. Quantum computational chemistry Reviews of Modern Physics. 92: 15003. DOI: 10.1103/Revmodphys.92.015003  0.419
2020 Proppe AH, Li YC, Aspuru-Guzik A, Berlinguette CP, Chang CJ, Cogdell R, Doyle AG, Flick J, Gabor NM, van Grondelle R, Hammes-Schiffer S, Jaffer SA, Kelley SO, Leclerc M, Leo K, et al. Bioinspiration in light harvesting and catalysis Nature Reviews Materials. 5: 828-846. DOI: 10.1038/S41578-020-0222-0  0.593
2020 Sawaya NPD, Menke T, Kyaw TH, Johri S, Aspuru-Guzik A, Guerreschi GG. Resource-efficient digital quantum simulation of d -level systems for photonic, vibrational, and spin- s Hamiltonians Npj Quantum Information. 6: 1-13. DOI: 10.1038/S41534-020-0278-0  0.402
2019 Tabor DP, Chiykowski VA, Friederich P, Cao Y, Dvorak DJ, Berlinguette CP, Aspuru-Guzik A. Design rules for high mobility xanthene-based hole transport materials. Chemical Science. 10: 8360-8366. PMID 31803414 DOI: 10.1039/C9Sc01491H  0.788
2019 Perkinson CF, Tabor DP, Einzinger M, Sheberla D, Utzat H, Lin TA, Congreve DN, Bawendi MG, Aspuru-Guzik A, Baldo MA. Discovery of blue singlet exciton fission molecules via a high-throughput virtual screening and experimental approach. The Journal of Chemical Physics. 151: 121102. PMID 31575171 DOI: 10.1063/1.5114789  0.735
2019 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. Quantum Chemistry in the Age of Quantum Computing. Chemical Reviews. PMID 31469277 DOI: 10.1021/Acs.Chemrev.8B00803  0.423
2019 Jinich A, Sanchez-Lengeling B, Ren H, Harman R, Aspuru-Guzik A. 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. Acs Central Science. 5: 1199-1210. PMID 31404220 DOI: 10.1021/Acscentsci.9B00297  0.405
2019 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. Electron Microscopy Investigation of Sodiation of Titanium Disulfide Nanoflakes. Acs Nano. PMID 31386342 DOI: 10.1021/Acsnano.9B04222  0.554
2019 Rappoport D, Aspuru-Guzik A. Predicting Feasible Organic Reaction Pathways Using Heuristically Aided Quantum Chemistry. Journal of Chemical Theory and Computation. PMID 31244127 DOI: 10.1021/Acs.Jctc.9B00126  0.347
2019 Goulet MA, Tong L, Pollack DA, Tabor DP, Kwan EE, Aspuru-Guzik A, Gordon RG, Aziz MJ. Extending the Lifetime of Organic Flow Batteries via Redox State Management. Journal of the American Chemical Society. PMID 30945536 DOI: 10.1021/Jacs.8B13295  0.779
2019 Häse F, Fdez Galván I, Aspuru-Guzik A, Lindh R, Vacher M. How machine learning can assist the interpretation of molecular dynamics simulations and conceptual understanding of chemistry. Chemical Science. 10: 2298-2307. PMID 30881655 DOI: 10.1039/C8Sc04516J  0.547
2019 Rodríguez-Rosario CA, Frauenheim T, Aspuru-Guzik A. Quantum Coherences as a Thermodynamic Potential Open Systems & Information Dynamics. 26: 1950022. DOI: 10.1142/S1230161219500227  0.409
2019 Tabor DP, Gómez-Bombarelli R, Tong L, Gordon RG, Aziz MJ, Aspuru-Guzik A. Mapping the frontiers of quinone stability in aqueous media: implications for organic aqueous redox flow batteries Journal of Materials Chemistry A. 7: 12833-12841. DOI: 10.1039/C9Ta03219C  0.772
2019 Tong L, Goulet M, Tabor DP, Kerr EF, De Porcellinis D, Fell EM, Aspuru-Guzik A, Gordon RG, Aziz MJ. Molecular Engineering of an Alkaline Naphthoquinone Flow Battery Acs Energy Letters. 4: 1880-1887. DOI: 10.1021/Acsenergylett.9B01321  0.776
2019 Bucior BJ, Rosen AS, Haranczyk M, Yao Z, Ziebel ME, Farha OK, Hupp JT, Siepmann JI, Aspuru-Guzik A, Snurr RQ. Identification Schemes for Metal–Organic Frameworks To Enable Rapid Search and Cheminformatics Analysis Crystal Growth & Design. 19: 6682-6697. DOI: 10.1021/Acs.Cgd.9B01050  0.588
2019 Chuang C, Bennett DI, Caram JR, Aspuru-Guzik A, Bawendi MG, Cao J. Generalized Kasha’s Model: T-Dependent Spectroscopy Reveals Short-Range Structures of 2D Excitonic Systems Chem. 5: 3135-3150. DOI: 10.1016/J.Chempr.2019.08.013  0.562
2019 Zhao C, Yao Z, Wang J, Lu Y, Bai X, Aspuru-Guzik A, Chen L, Hu Y. Ti Substitution Facilitating Oxygen Oxidation in Na2/3Mg1/3Ti1/6Mn1/2O2 Cathode Chem. 5: 2913-2925. DOI: 10.1016/J.Chempr.2019.08.003  0.545
2019 Anschuetz ER, Olson JP, Aspuru-Guzik A, Cao Y. Variational Quantum Factoring Bulletin of the American Physical Society. 2019: 74-85. DOI: 10.1007/978-3-030-14082-3_7  0.354
2019 Yao Z, Hegde VI, Aspuru-Guzik A, Wolverton C. Discovery of Calcium-Metal Alloy Anodes for Reversible Ca-Ion Batteries Advanced Energy Materials. 9: 1802994. DOI: 10.1002/Aenm.201802994  0.601
2018 Fried ES, Sawaya NPD, Cao Y, Kivlichan ID, Romero J, Aspuru-Guzik A. qTorch: The quantum tensor contraction handler. Plos One. 13: e0208510. PMID 30532242 DOI: 10.1371/Journal.Pone.0208510  0.4
2018 Hinton DA, Ng JD, Sun J, Lee SA, Saikin SK, Logsdon JL, White DS, Marquard AN, Cavell AC, Krasecki VK, Knapper KA, Lupo KM, Wasielewski MR, Aspuru-Guzik A, Biteen JS, et al. Mapping Forbidden Emission to Structure in Self-Assembled Organic Nanoparticles. Journal of the American Chemical Society. PMID 30372044 DOI: 10.1021/Jacs.8B09149  0.303
2018 Jinich A, Flamholz A, Ren H, Kim SJ, Sanchez-Lengeling B, Cotton CAR, Noor E, Aspuru-Guzik A, Bar-Even A. Quantum chemistry reveals thermodynamic principles of redox biochemistry. Plos Computational Biology. 14: e1006471. PMID 30356318 DOI: 10.1371/Journal.Pcbi.1006471  0.392
2018 Chiykowski VA, Cao Y, Tan H, Tabor DP, Sargent EH, Aspuru-Guzik A, Berlinguette C. Precise Control of Thermal and Redox Properties of Organic Hole-Transport Materials. Angewandte Chemie (International Ed. in English). PMID 30267466 DOI: 10.1002/Anie.201810809  0.773
2018 Sanchez-Lengeling B, Aspuru-Guzik A. Inverse molecular design using machine learning: Generative models for matter engineering. Science (New York, N.Y.). 361: 360-365. PMID 30049875 DOI: 10.1126/Science.Aat2663  0.316
2018 Gelbwaser-Klimovsky D, Aspuru-Guzik A, Thoss M, Peskin U. High voltage assisted mechanical stabilization of single-molecule junctions. Nano Letters. PMID 29923410 DOI: 10.1021/Acs.Nanolett.8B01127  0.307
2018 Sawaya NPD, Rappoport D, Tabor DP, Aspuru-Guzik A. Excitonics: A Set of Gates for Molecular Exciton Processing and Signaling. Acs Nano. PMID 29920202 DOI: 10.1021/Acsnano.8B00584  0.736
2018 Tamayo-Mendoza T, Kreisbeck C, Lindh R, Aspuru-Guzik A. Automatic Differentiation in Quantum Chemistry with Applications to Fully Variational Hartree-Fock. Acs Central Science. 4: 559-566. PMID 29806002 DOI: 10.1021/acscentsci.7b00586  0.554
2018 Otto JP, Wang L, Pochorovski I, Blau SM, Aspuru-Guzik A, Bao Z, Engel GS, Chiu M. Disentanglement of excited-state dynamics with implications for FRET measurements: two-dimensional electronic spectroscopy of a BODIPY-functionalized cavitand. Chemical Science. 9: 3694-3703. PMID 29780500 DOI: 10.1039/C8Sc00818C  0.748
2018 Gelbwaser-Klimovsky D, Bylinskii A, Gangloff D, Islam R, Aspuru-Guzik A, Vuletic V. Single-Atom Heat Machines Enabled by Energy Quantization. Physical Review Letters. 120: 170601. PMID 29756824 DOI: 10.1103/Physrevlett.120.170601  0.321
2018 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. Photochemical Control of Exciton Superradiance in Light Harvesting Nanotubes. Acs Nano. PMID 29701947 DOI: 10.1021/Acsnano.8B00911  0.602
2018 Bennett DIG, Maly P, Kreisbeck C, van Grondelle R, Aspuru-Guzik A. Mechanistic Regimes of Vibronic Transport in a Heterodimer and the Design Principle of Incoherent Vibronic Transport in Phycobiliproteins. The Journal of Physical Chemistry Letters. PMID 29683676 DOI: 10.1021/Acs.Jpclett.8B00844  0.565
2018 Kivlichan ID, McClean J, Wiebe N, Gidney C, Aspuru-Guzik A, Chan GK, Babbush R. Quantum Simulation of Electronic Structure with Linear Depth and Connectivity. Physical Review Letters. 120: 110501. PMID 29601758 DOI: 10.1103/Physrevlett.120.110501  0.774
2018 Blau SM, Bennett DIG, Kreisbeck C, Scholes GD, Aspuru-Guzik A. Local protein solvation drives direct down-conversion in phycobiliprotein PC645 via incoherent vibronic transport. Proceedings of the National Academy of Sciences of the United States of America. PMID 29588417 DOI: 10.1073/Pnas.1800370115  0.802
2018 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. Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules. Acs Central Science. 4: 268-276. PMID 29532027 DOI: 10.1021/Acscentsci.7B00572  0.643
2018 Aspuru-Guzik A, Lindh R, Reiher M. The Matter Simulation (R)evolution. Acs Central Science. 4: 144-152. PMID 29532014 DOI: 10.1021/Acscentsci.7B00550  0.559
2018 Sundar V, Gelbwaser-Klimovsky D, Aspuru-Guzik A. Reproducing Quantum Probability Distributions at the Speed of Classical Dynamics: A New Approach for Developing Force-Field Functors. The Journal of Physical Chemistry Letters. PMID 29528650 DOI: 10.1021/Acs.Jpclett.7B03254  0.395
2018 Cao Y, Romero J, Aspuru-Guzik A. Potential of quantum computing for drug discovery Journal of Reproduction and Development. 62. DOI: 10.1147/Jrd.2018.2888987  0.414
2018 Hempel C, Maier C, Romero J, McClean J, Monz T, Shen H, Jurcevic P, Lanyon BP, Love P, Babbush R, Aspuru-Guzik A, Blatt R, Roos CF. Quantum Chemistry Calculations on a Trapped-Ion Quantum Simulator Physical Review X. 8. DOI: 10.1103/Physrevx.8.031022  0.732
2018 Pachón LA, Relaño A, Peropadre B, Aspuru-Guzik A. Origin of the 1/fα spectral noise in chaotic and regular quantum systems Physical Review E. 98. DOI: 10.1103/Physreve.98.042213  0.341
2018 Sim S, Romero J, Johnson PD, Aspuru-Guzik A. Quantum Computer Simulates Excited States of Molecule Physics. 11. DOI: 10.1103/Physics.11.14  0.378
2018 Jensen PWK, Jin C, Dallaire-Demers P, Aspuru-Guzik A, Solomon GC. Molecular realization of a quantum NAND tree Arxiv: Quantum Physics. 4: 15013. DOI: 10.1088/2058-9565/Aaf24B  0.412
2018 Ly JT, Lopez SA, Lin JB, Kim JJ, Lee H, Burnett EK, Zhang L, Aspuru-Guzik A, Houk KN, Briseno AL. Oxidation of rubrene, and implications for device stability Journal of Materials Chemistry C. 6: 3757-3761. DOI: 10.1039/C7Tc05775J  0.604
2018 Tabor DP, Roch LM, Saikin SK, Kreisbeck C, Sheberla D, Montoya JH, Dwaraknath S, Aykol M, Ortiz C, Tribukait H, Amador-Bedolla C, Brabec CJ, Maruyama B, Persson KA, Aspuru-Guzik A. Accelerating the discovery of materials for clean energy in the era of smart automation Nature Reviews Materials. 3: 5-20. DOI: 10.1038/S41578-018-0005-Z  0.786
2018 Kwabi DG, Lin K, Ji Y, Kerr EF, Goulet M, Porcellinis DD, Tabor DP, Pollack DA, Aspuru-Guzik A, Gordon RG, Aziz MJ. Alkaline Quinone Flow Battery with Long Lifetime at pH 12 Joule. 2: 1894-1906. DOI: 10.1016/J.Joule.2018.07.005  0.764
2018 Yang Z, Tong L, Tabor DP, Beh ES, Goulet M, De Porcellinis D, Aspuru-Guzik A, Gordon RG, Aziz MJ. Flow Batteries: Alkaline Benzoquinone Aqueous Flow Battery for Large-Scale Storage of Electrical Energy (Adv. Energy Mater. 8/2018) Advanced Energy Materials. 8: 1870034. DOI: 10.1002/Aenm.201870034  0.767
2017 Häse F, Kreisbeck C, Aspuru-Guzik A. Machine learning for quantum dynamics: deep learning of excitation energy transfer properties. Chemical Science. 8: 8419-8426. PMID 29619189 DOI: 10.1039/C7Sc03542J  0.379
2017 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. Programmed coherent coupling in a synthetic DNA-based excitonic circuit. Nature Materials. PMID 29180771 DOI: 10.1038/Nmat5033  0.364
2017 Tong L, Chen Q, Wong AA, Gómez-Bombarelli R, Aspuru-Guzik A, Gordon RG, Aziz MJ. UV-Vis spectrophotometry of quinone flow battery electrolyte for in situ monitoring and improved electrochemical modeling of potential and quinhydrone formation. Physical Chemistry Chemical Physics : Pccp. PMID 29165500 DOI: 10.1039/C7Cp05881K  0.748
2017 Valleau S, Studer RA, Häse F, Kreisbeck C, Saer RG, Blankenship RE, Shakhnovich EI, Aspuru-Guzik A. Absence of Selection for Quantum Coherence in the Fenna-Matthews-Olson Complex: A Combined Evolutionary and Excitonic Study. Acs Central Science. 3: 1086-1095. PMID 29104925 DOI: 10.1021/Acscentsci.7B00269  0.768
2017 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, et al. An Alternative Host Material for Long-Lifespan Blue Organic Light-Emitting Diodes Using Thermally Activated Delayed Fluorescence. Advanced Science (Weinheim, Baden-Wurttemberg, Germany). 4: 1600502. PMID 28852613 DOI: 10.1002/Advs.201600502  0.656
2017 Coles D, Flatten LC, Sydney T, Hounslow E, Saikin SK, Aspuru-Guzik A, Vedral V, Tang JK, Taylor RA, Smith JM, Lidzey DG. A Nanophotonic Structure Containing Living Photosynthetic Bacteria. Small (Weinheim An Der Bergstrasse, Germany). PMID 28809455 DOI: 10.1002/Smll.201701777  0.334
2017 Goodknight J, Aspuru-Guzik A. Taking six-dimensional spectra in finite time. Science (New York, N.Y.). 356: 1333. PMID 28663456 DOI: 10.1126/Science.Aan2842  0.771
2017 Barz S, Kassal I, Ringbauer M, Lipp YO, Dakić B, Aspuru-Guzik A, Walther P. Erratum: A two-qubit photonic quantum processor and its application to solving systems of linear equations. Scientific Reports. 7: 42653. PMID 28496115 DOI: 10.1038/srep42653  0.695
2017 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, et al. Using coherence to enhance function in chemical and biophysical systems. Nature. 543: 647-656. PMID 28358065 DOI: 10.1038/Nature21425  0.489
2017 Kim SJ, Jinich A, Aspuru-Guzik A. MultiDK: A Multiple Descriptor Multiple Kernel Approach for Molecular Discovery and Its Application to the Discovery of Organic Flow Battery Electrolytes. Journal of Chemical Information and Modeling. PMID 28328209 DOI: 10.1021/Acs.Jcim.6B00332  0.311
2017 Babbush R, Berry DW, Sanders YR, Kivlichan ID, Scherer A, Wei AY, Love PJ, Aspuru-Guzik A. Exponentially more precise quantum simulation of fermions in the configuration interaction representation Quantum Science and Technology. 3: 015006. DOI: 10.1088/2058-9565/Aa9463  0.699
2017 Romero J, Olson JP, Aspuru-Guzik A. Quantum autoencoders for efficient compression of quantum data Arxiv: Quantum Physics. 2: 45001. DOI: 10.1088/2058-9565/Aa8072  0.396
2017 Kivlichan ID, Wiebe N, Babbush R, Aspuru-Guzik A. Bounding the costs of quantum simulation of many-body physics in real space Journal of Physics a: Mathematical and Theoretical. 50: 305301. DOI: 10.1088/1751-8121/Aa77B8  0.699
2017 Saikin SK, Shakirov MA, Kreisbeck C, Peskin U, Proshin YN, Aspuru-Guzik A. On the Long-Range Exciton Transport in Molecular Systems: The Application to H-Aggregated Heterotriangulene Chains The Journal of Physical Chemistry C. 121: 24994-25002. DOI: 10.1021/Acs.Jpcc.7B08933  0.347
2017 Lopez SA, Sanchez-Lengeling B, de Goes Soares J, Aspuru-Guzik A. Design Principles and Top Non-Fullerene Acceptor Candidates for Organic Photovoltaics Joule. 1: 857-870. DOI: 10.1016/J.Joule.2017.10.006  0.699
2016 Häse F, Valleau S, Pyzer-Knapp E, Aspuru-Guzik A. Machine learning exciton dynamics. Chemical Science. 7: 5139-5147. PMID 30155164 DOI: 10.1039/C5Sc04786B  0.801
2016 Kreisbeck C, Aspuru-Guzik A. Efficiency of energy funneling in the photosystem II supercomplex of higher plants. Chemical Science. 7: 4174-4183. PMID 30155062 DOI: 10.1039/C5Sc04296H  0.305
2016 Blood-Forsythe MA, Markovich T, DiStasio RA, Car R, Aspuru-Guzik A. Analytical nuclear gradients for the range-separated many-body dispersion model of noncovalent interactions. Chemical Science. 7: 1712-1728. PMID 29899903 DOI: 10.1039/C5Sc03234B  0.371
2016 Peropadre B, Guerreschi GG, Huh J, Aspuru-Guzik A. Proposal for Microwave Boson Sampling. Physical Review Letters. 117: 140505. PMID 27740779 DOI: 10.1103/Physrevlett.117.140505  0.546
2016 Bernstein A, Sargent EH, Aspuru-Guzik A, Cogdell R, Fleming GR, Van Grondelle R, Molina M. Renewables need a grand-challenge strategy. Nature. 538: 27-29. PMID 27708325 DOI: 10.1038/538030A  0.409
2016 Lopez SA, Pyzer-Knapp EO, Simm GN, Lutzow T, Li K, Seress LR, Hachmann J, Aspuru-Guzik A. The Harvard organic photovoltaic dataset. Scientific Data. 3: 160086. PMID 27676312 DOI: 10.1038/Sdata.2016.86  0.817
2016 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, ... ... Aspuru-Guzik A, et al. Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach. Nature Materials. PMID 27500805 DOI: 10.1038/Nmat4717  0.687
2016 Sawaya NP, Smelyanskiy M, McClean JR, Aspuru-Guzik A. Error sensitivity to environmental noise in quantum circuits for chemical state preparation. Journal of Chemical Theory and Computation. PMID 27254482 DOI: 10.1021/Acs.Jctc.6B00220  0.376
2016 Moebius MG, Herrera F, Griesse-Nascimento S, Reshef O, Evans CC, Guerreschi GG, Aspuru-Guzik A, Mazur E. Efficient photon triplet generation in integrated nanophotonic waveguides. Optics Express. 24: 9932-9954. PMID 27137604 DOI: 10.1364/Oe.24.009932  0.335
2016 Fujita T, Atahan-Evrenk S, Sawaya NP, Aspuru-Guzik A. 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. The Journal of Physical Chemistry Letters. PMID 27011327 DOI: 10.1021/Acs.Jpclett.6B00364  0.79
2016 Gómez-Bombarelli R, Aspuru-Guzik A. Computers design next-generation OLED molecules Spie Newsroom. DOI: 10.1117/2.1201611.006747  0.625
2016 O'Malley PJJ, Babbush R, Kivlichan ID, Romero J, McClean JR, Barends R, Kelly J, Roushan P, Tranter A, Ding N, Campbell B, Chen Y, Chen Z, Chiaro B, Dunsworth A, ... ... Aspuru-Guzik A, et al. Scalable Quantum Simulation of Molecular Energies Physical Review X. 6: 31007. DOI: 10.1103/Physrevx.6.031007  0.736
2016 González Olivares D, Peropadre B, Aspuru-Guzik A, García-Ripoll JJ. Quantum simulation with a boson sampling circuit Physical Review A. 94. DOI: 10.1103/Physreva.94.022319  0.34
2016 Mandrà S, Guerreschi GG, Aspuru-Guzik A. Faster than classical quantum algorithm for dense formulas of exact satisfiability and occupation problems New Journal of Physics. 18: 73003. DOI: 10.1088/1367-2630/18/7/073003  0.747
2016 Babbush R, Berry DW, Kivlichan ID, Wei AY, Love PJ, Aspuru-Guzik A. Exponentially more precise quantum simulation of fermions in second quantization New Journal of Physics. 18. DOI: 10.1088/1367-2630/18/3/033032  0.713
2016 McClean JR, Romero J, Babbush R, Aspuru-Guzik A. The theory of variational hybrid quantum-classical algorithms New Journal of Physics. 18. DOI: 10.1088/1367-2630/18/2/023023  0.717
2016 Lin K, Gómez-Bombarelli R, Beh ES, Tong L, Chen Q, Valle A, Aspuru-Guzik A, Aziz MJ, Gordon RG. A redox-flow battery with an alloxazine-based organic electrolyte Nature Energy. 1. DOI: 10.1038/Nenergy.2016.102  0.736
2016 Blaskovits JT, Bura T, Beaupré S, Lopez SA, Roy C, de Goes Soares J, Oh A, Quinn J, Li Y, Aspuru-Guzik A, Leclerc M. A Study of the Degree of Fluorination in Regioregular Poly(3-hexylthiophene) Macromolecules. 50: 162-174. DOI: 10.1021/Acs.Macromol.6B02365  0.626
2016 Boulais E, Sawaya N, Veneziano R, Andreoni A, Lin S, Woodbury N, Yan H, Aspuru-Guzik A, Bathe M. A DNA-Based Building Block for Designer Excitonic Circuits Biophysical Journal. 110: 313a. DOI: 10.1016/J.Bpj.2015.11.1681  0.348
2016 Mostame S, Huh J, Kreisbeck C, Kerman AJ, Fujita T, Eisfeld A, Aspuru-Guzik A. Emulation of complex open quantum systems using superconducting qubits Quantum Information Processing. 16. DOI: 10.1007/S11128-016-1489-3  0.821
2016 Markovich T, Blau SM, Parkhill J, Kreisbeck C, Sanders JN, Andrade X, Aspuru-Guzik A. Accelerating the computation of bath spectral densities with super-resolution Theoretical Chemistry Accounts. 135. DOI: 10.1007/S00214-016-1954-1  0.807
2016 Markovich T, Blau SM, Sanders JN, Aspuru-Guzik A. Response to: “Comment on benchmarking compressed sensing, super‐resolution, and filter diagonalization” International Journal of Quantum Chemistry. 116: 1818-1821. DOI: 10.1002/Qua.25220  0.727
2016 Gerhardt MR, Tong L, Gómez-Bombarelli R, Chen Q, Marshak MP, Galvin CJ, Aspuru-Guzik A, Gordon RG, Aziz MJ. Anthraquinone Derivatives in Aqueous Flow Batteries Advanced Energy Materials. 7: 1601488. DOI: 10.1002/Aenm.201601488  0.778
2015 Er S, Suh C, Marshak MP, Aspuru-Guzik A. Computational design of molecules for an all-quinone redox flow battery. Chemical Science. 6: 885-893. PMID 29560173 DOI: 10.1039/C4Sc03030C  0.756
2015 Sanders JN, Andrade X, Aspuru-Guzik A. Compressed Sensing for the Fast Computation of Matrices: Application to Molecular Vibrations. Acs Central Science. 1: 24-32. PMID 27162943 DOI: 10.1021/Oc5000404  0.693
2015 Laguna HG, Sagar RP, Tempel DG, Aspuru-Guzik A. The role of interparticle interaction and environmental coupling in a two-particle open quantum system. Physical Chemistry Chemical Physics : Pccp. PMID 26616490 DOI: 10.1039/C5Cp05927E  0.757
2015 Losilla SA, Watson MA, Aspuru-Guzik A, Sundholm D. Construction of the Fock Matrix on a Grid-Based Molecular Orbital Basis Using GPGPUs. Journal of Chemical Theory and Computation. 11: 2053-62. PMID 26574409 DOI: 10.1021/Ct501128U  0.326
2015 Gelbwaser-Klimovsky D, Aspuru-Guzik A. Strongly Coupled Quantum Heat Machines. The Journal of Physical Chemistry Letters. PMID 26291720 DOI: 10.1021/Acs.Jpclett.5B01404  0.334
2015 Saikin SK, Khin Y, Huh J, Hannout M, Wang Y, Zare F, Aspuru-Guzik A, Tang JK. Corrigendum: Chromatic acclimation and population dynamics of green sulfur bacteria grown with spectrally tailored light. Scientific Reports. 5: 9786. PMID 26166399 DOI: 10.1038/Srep09786  0.485
2015 Chandrasekaran S, Aghtar M, Valleau S, Aspuru-Guzik A, Kleinekathöfer U. Influence of Force Fields and Quantum Chemistry Approach on Spectral Densities of BChl a in Solution and in FMO Proteins. The Journal of Physical Chemistry. B. 119: 9995-10004. PMID 26156758 DOI: 10.1021/Acs.Jpcb.5B03654  0.788
2015 Pachón LA, Marcus AH, Aspuru-Guzik A. Quantum process tomography by 2D fluorescence spectroscopy. The Journal of Chemical Physics. 142: 212442. PMID 26049462 DOI: 10.1063/1.4919954  0.385
2015 Wang Y, Dolde F, Biamonte J, Babbush R, Bergholm V, Yang S, Jakobi I, Neumann P, Aspuru-Guzik A, Whitfield JD, Wrachtrup J. Quantum Simulation of Helium Hydride Cation in a Solid-State Spin Register. Acs Nano. PMID 25905564 DOI: 10.1021/Acsnano.5B01651  0.826
2015 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, et al. Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems. Physical Chemistry Chemical Physics : Pccp. PMID 25721500 DOI: 10.1039/C5Cp00351B  0.73
2015 Sawaya NP, Huh J, Fujita T, Saikin SK, Aspuru-Guzik A. Fast delocalization leads to robust long-range excitonic transfer in a large quantum chlorosome model. Nano Letters. 15: 1722-9. PMID 25694170 DOI: 10.1021/Nl504399D  0.559
2015 Pyzer-Knapp EO, Suh C, Gómez-Bombarelli R, Aguilera-Iparraguirre J, Aspuru-Guzik A. What Is High-Throughput Virtual Screening? A Perspective from Organic Materials Discovery Annual Review of Materials Research. 45: 195-216. DOI: 10.1146/Annurev-Matsci-070214-020823  0.781
2015 O’Gorman B, Babbush R, Perdomo-Ortiz A, Aspuru-Guzik A, Smelyanskiy V. Bayesian network structure learning using quantum annealing European Physical Journal: Special Topics. 224: 163-188. DOI: 10.1140/Epjst/E2015-02349-9  0.681
2015 Mandrà S, Guerreschi GG, Aspuru-Guzik A. Adiabatic quantum optimization in the presence of discrete noise: Reducing the problem dimensionality Physical Review a - Atomic, Molecular, and Optical Physics. 92. DOI: 10.1103/Physreva.92.062320  0.767
2015 Babbush R, McClean J, Wecker D, Aspuru-Guzik A, Wiebe N. Chemical basis of Trotter-Suzuki errors in quantum chemistry simulation Physical Review a - Atomic, Molecular, and Optical Physics. 91. DOI: 10.1103/Physreva.91.022311  0.72
2015 McClean JR, Aspuru-Guzik A. Clock quantum Monte Carlo technique: An imaginary-time method for real-time quantum dynamics Physical Review a - Atomic, Molecular, and Optical Physics. 91. DOI: 10.1103/Physreva.91.012311  0.417
2015 McClean JR, Aspuru-Guzik A. Compact wavefunctions from compressed imaginary time evolution Rsc Advances. 5: 102277-102283. DOI: 10.1039/C5Ra23047K  0.428
2015 Er S, Suh C, Marshak MP, Aspuru-Guzik A. Computational design of molecules for an all-quinone redox flow battery Chemical Science. 6: 885-893. DOI: 10.1039/c4sc03030c  0.695
2015 Huh J, Guerreschi GG, Peropadre B, Mcclean JR, Aspuru-Guzik A. Boson sampling for molecular vibronic spectra Nature Photonics. 9: 615-620. DOI: 10.1038/Nphoton.2015.153  0.488
2015 Boulais É, Sun W, Sawaya N, Hakobyan Y, Wang W, Guan A, Pan K, Aspuru-Guzik A, Yin P, Bathe M. Programming Nanophotonic Materials with DNA Biophysical Journal. 108: 605a. DOI: 10.1016/J.Bpj.2014.11.3295  0.368
2015 Pyzer-Knapp EO, Li K, Aspuru-Guzik A. Learning from the Harvard Clean Energy Project: The Use of Neural Networks to Accelerate Materials Discovery Advanced Functional Materials. 25: 6495-6502. DOI: 10.1002/adfm.201501919  0.684
2014 Kreisbeck C, Kramer T, Aspuru-Guzik A. Scalable High-Performance Algorithm for the Simulation of Exciton Dynamics. Application to the Light-Harvesting Complex II in the Presence of Resonant Vibrational Modes. Journal of Chemical Theory and Computation. 10: 4045-54. PMID 26588548 DOI: 10.1021/Ct500629S  0.366
2014 Rappoport D, Galvin CJ, Zubarev DY, Aspuru-Guzik A. Complex Chemical Reaction Networks from Heuristics-Aided Quantum Chemistry. Journal of Chemical Theory and Computation. 10: 897-907. PMID 26580168 DOI: 10.1021/Ct401004R  0.386
2014 Herrera F, Peropadre B, Pachon LA, Saikin SK, Aspuru-Guzik A. Quantum Nonlinear Optics with Polar J-Aggregates in Microcavities. The Journal of Physical Chemistry Letters. 5: 3708-15. PMID 26278740 DOI: 10.1021/Jz501905H  0.319
2014 McClean JR, Babbush R, Love PJ, Aspuru-Guzik A. Exploiting Locality in Quantum Computation for Quantum Chemistry. The Journal of Physical Chemistry Letters. 5: 4368-80. PMID 26273989 DOI: 10.1021/Jz501649M  0.727
2014 Johnson AS, Yuen-Zhou J, Aspuru-Guzik A, Krich JJ. Practical witness for electronic coherences. The Journal of Chemical Physics. 141: 244109. PMID 25554135 DOI: 10.1063/1.4903982  0.658
2014 Coles DM, Yang Y, Wang Y, Grant RT, Taylor RA, Saikin SK, Aspuru-Guzik A, Lidzey DG, Tang JK, Smith JM. Strong coupling between chlorosomes of photosynthetic bacteria and a confined optical cavity mode. Nature Communications. 5: 5561. PMID 25429787 DOI: 10.1038/Ncomms6561  0.305
2014 Jinich A, Rappoport D, Dunn I, Sanchez-Lengeling B, Olivares-Amaya R, Noor E, Even AB, Aspuru-Guzik A. Quantum chemical approach to estimating the thermodynamics of metabolic reactions. Scientific Reports. 4: 7022. PMID 25387603 DOI: 10.1038/Srep07022  0.799
2014 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. Understanding polymorphism in organic semiconductor thin films through nanoconfinement. Journal of the American Chemical Society. 136: 17046-57. PMID 25333565 DOI: 10.1021/Ja507179D  0.31
2014 Babbush R, Love PJ, Aspuru-Guzik A. Adiabatic quantum simulation of quantum chemistry. Scientific Reports. 4: 6603. PMID 25308187 DOI: 10.1038/Srep06603  0.718
2014 Yuen-Zhou J, Saikin SK, Yao NY, Aspuru-Guzik A. Topologically protected excitons in porphyrin thin films. Nature Materials. 13: 1026-32. PMID 25242533 DOI: 10.1038/Nmat4073  0.684
2014 Cabalo JB, Saikin SK, Emmons ED, Rappoport D, Aspuru-Guzik A. 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. The Journal of Physical Chemistry. A. 118: 9675-86. PMID 25233377 DOI: 10.1021/Jp506948H  0.304
2014 Barz S, Kassal I, Ringbauer M, Lipp YO, Daki? B, Aspuru-Guzik A, Walther P. A two-qubit photonic quantum processor and its application to solving systems of linear equations. Scientific Reports. 4: 6115. PMID 25135432 DOI: 10.1038/Srep06115  0.732
2014 Peruzzo A, McClean J, Shadbolt P, Yung MH, Zhou XQ, Love PJ, Aspuru-Guzik A, O'Brien JL. A variational eigenvalue solver on a photonic quantum processor. Nature Communications. 5: 4213. PMID 25055053 DOI: 10.1038/Ncomms5213  0.435
2014 Atahan-Evrenk S, Aspuru-Guzik A. Crystal structure. Preface. Topics in Current Chemistry. 345: v-vi. PMID 25013883  0.736
2014 Fujita T, Huh J, Aspuru-Guzik A. A stochastic reorganizational bath model for electronic energy transfer. The Journal of Chemical Physics. 140: 244103. PMID 24985614 DOI: 10.1063/1.4883862  0.563
2014 Saikin SK, Khin Y, Huh J, Hannout M, Wang Y, Zare F, Aspuru-Guzik A, Tang JK. Chromatic acclimation and population dynamics of green sulfur bacteria grown with spectrally tailored light. Scientific Reports. 4: 5057. PMID 24862580 DOI: 10.1038/Srep05057  0.485
2014 Yuen-Zhou J, Arias DH, Eisele DM, Steiner CP, Krich JJ, Bawendi MG, Nelson KA, Aspuru-Guzik A. Coherent exciton dynamics in supramolecular light-harvesting nanotubes revealed by ultrafast quantum process tomography. Acs Nano. 8: 5527-34. PMID 24724614 DOI: 10.1021/Nn406107Q  0.714
2014 Valleau S, Saikin SK, Ansari-Oghol-Beig D, Rostami M, Mossallaei H, Aspuru-Guzik A. Electromagnetic study of the chlorosome antenna complex of Chlorobium tepidum. Acs Nano. 8: 3884-94. PMID 24641680 DOI: 10.1021/Nn500759K  0.763
2014 Atahan-Evrenk S, Aspuru-Guzik A. Prediction and theoretical characterization of p-type organic semiconductor crystals for field-effect transistor applications. Topics in Current Chemistry. 345: 95-138. PMID 24577609 DOI: 10.1007/128_2013_526  0.777
2014 Fujita T, Huh J, Saikin SK, Brookes JC, Aspuru-Guzik A. Theoretical characterization of excitation energy transfer in chlorosome light-harvesting antennae from green sulfur bacteria. Photosynthesis Research. 120: 273-89. PMID 24504540 DOI: 10.1007/S11120-014-9978-7  0.538
2014 Huh J, Saikin SK, Brookes JC, Valleau S, Fujita T, Aspuru-Guzik A. Atomistic study of energy funneling in the light-harvesting complex of green sulfur bacteria. Journal of the American Chemical Society. 136: 2048-57. PMID 24405318 DOI: 10.1021/Ja412035Q  0.792
2014 Huskinson B, Marshak MP, Suh C, Er S, Gerhardt MR, Galvin CJ, Chen X, Aspuru-Guzik A, Gordon RG, Aziz MJ. A metal-free organic-inorganic aqueous flow battery. Nature. 505: 195-8. PMID 24402280 DOI: 10.1038/Nature12909  0.786
2014 Yung MH, Casanova J, Mezzacapo A, McClean J, Lamata L, Aspuru-Guzik A, Solano E. From transistor to trapped-ion computers for quantum chemistry. Scientific Reports. 4: 3589. PMID 24395054 DOI: 10.1038/Srep03589  0.416
2014 Yuen-Zhou J, Krich JJ, Kassal I, Johnson AS, Aspuru-Guzik A. Ultrafast spectroscopy: Quantum information and wavepackets Ultrafast Spectroscopy: Quantum Information and Wavepackets. 1-146. DOI: 10.1088/978-0-750-31062-8  0.798
2014 Whitfield JD, Yung MH, Tempel DG, Boixo S, Aspuru-Guzik A. Computational complexity of time-dependent density functional theory New Journal of Physics. 16. DOI: 10.1088/1367-2630/16/8/083035  0.801
2014 Welch J, Greenbaum D, Mostame S, Aspuru-Guzik A. Efficient quantum circuits for diagonal unitaries without ancillas New Journal of Physics. 16. DOI: 10.1088/1367-2630/16/3/033040  0.816
2014 Huh J, Mostame S, Fujita T, Yung MH, Aspuru-Guzik A. Linear-algebraic bath transformation for simulating complex open quantum systems New Journal of Physics. 16. DOI: 10.1088/1367-2630/16/12/123008  0.807
2014 Tempel DG, Aspuru-Guzik A. The Kitaev-Feynman clock for open quantum systems New Journal of Physics. 16. DOI: 10.1088/1367-2630/16/11/113066  0.799
2014 Mohseni M, Aspuru-Guzik A, Rebentrost P, Shabani A, Lloyd S, Huelga SF, Plenio MB. Environment-assisted quantum transport Quantum Effects in Biology. 159-176. DOI: 10.1088/1367-2630/11/3/033003  0.383
2014 Hachmann J, Olivares-Amaya R, Jinich A, Appleton AL, Blood-Forsythe MA, Seress LR, Román-Salgado C, Trepte K, Atahan-Evrenk S, Er S, Shrestha S, Mondal R, Sokolov A, Bao Z, Aspuru-Guzik A. Lead candidates for high-performance organic photovoltaics from high-throughput quantum chemistry-the Harvard Clean Energy Project Energy and Environmental Science. 7: 698-704. DOI: 10.1039/C3Ee42756K  0.806
2014 Xu J, Yung M, Xu X, Boixo S, Zhou Z, Li C, Aspuru-Guzik A, Guo G. Erratum: Corrigendum: Demon-like algorithmic quantum cooling and its realization with quantum optics Nature Photonics. 8: 263-263. DOI: 10.1038/Nphoton.2014.46  0.367
2014 Xu JS, Yung MH, Xu XY, Boixo S, Zhou ZW, Li CF, Aspuru-Guzik A, Guo GC. Demon-like algorithmic quantum cooling and its realization with quantum optics Nature Photonics. 8: 113-118. DOI: 10.1038/Nphoton.2013.354  0.387
2014 McClean JR, Babbush R, Love PJ, Aspuru-Guzik A. Exploiting locality in quantum computation for quantum chemistry Journal of Physical Chemistry Letters. 5: 4368-4380. DOI: 10.1021/jz501649m  0.691
2014 Babbush R, Perdomo-Ortiz A, O'Gorman B, Macready W, Aspuru-Guzik A. Construction of Energy Functions for Lattice Heteropolymer Models: Efficient Encodings for Constraint Satisfaction Programming and Quantum Annealing Advances in Chemical Physics. 155: 201-244. DOI: 10.1002/9781118755815.ch05  0.677
2014 Yung MH, Whitfield JD, Boixo S, Tempel DG, Aspuru-Guzik A. Introduction to quantum algorithms for physics and chemistry Advances in Chemical Physics. 154: 67-106.  0.766
2013 Conte R, Aspuru-Guzik A, Ceotto M. Reproducing Deep Tunneling Splittings, Resonances, and Quantum Frequencies in Vibrational Spectra From a Handful of Direct Ab Initio Semiclassical Trajectories. The Journal of Physical Chemistry Letters. 4: 3407-12. PMID 26705583 DOI: 10.1021/Jz401603F  0.696
2013 Andrade X, Aspuru-Guzik A. Real-Space Density Functional Theory on Graphical Processing Units: Computational Approach and Comparison to Gaussian Basis Set Methods. Journal of Chemical Theory and Computation. 9: 4360-73. PMID 26589153 DOI: 10.1021/Ct400520E  0.681
2013 Babbush R, Parkhill JA, Aspuru-Guzik A. Response to Commentary on "Force-field functor theory: classical force-fields which reproduce equilibrium quantum distributions". Frontiers in Chemistry. 1: 33. PMID 24790961 DOI: 10.3389/Fchem.2013.00033  0.798
2013 Babbush R, Parkhill J, Aspuru-Guzik A. Force-field functor theory: classical force-fields which reproduce equilibrium quantum distributions. Frontiers in Chemistry. 1: 26. PMID 24790954 DOI: 10.3389/Fchem.2013.00026  0.802
2013 McClean JR, Parkhill JA, Aspuru-Guzik A. Feynman's clock, a new variational principle, and parallel-in-time quantum dynamics. Proceedings of the National Academy of Sciences of the United States of America. 110: E3901-9. PMID 24062428 DOI: 10.1073/Pnas.1308069110  0.825
2013 Tang JK, Saikin SK, Pingali SV, Enriquez MM, Huh J, Frank HA, Urban VS, Aspuru-Guzik A. Temperature and carbon assimilation regulate the chlorosome biogenesis in green sulfur bacteria. Biophysical Journal. 105: 1346-56. PMID 24047985 DOI: 10.1016/J.Bpj.2013.07.027  0.468
2013 Kreisbeck C, Kramer T, Aspuru-Guzik A. Disentangling electronic and vibronic coherences in two-dimensional echo spectra. The Journal of Physical Chemistry. B. 117: 9380-5. PMID 23879880 DOI: 10.1021/Jp405421D  0.303
2013 Akkerman HB, Mannsfeld SC, Kaushik AP, Verploegen E, Burnier L, Zoombelt AP, Saathoff JD, Hong S, Atahan-Evrenk S, Liu X, Aspuru-Guzik A, Toney MF, Clancy P, Bao Z. Effects of odd-even side chain length of alkyl-substituted diphenylbithiophenes on first monolayer thin film packing structure. Journal of the American Chemical Society. 135: 11006-14. PMID 23822850 DOI: 10.1021/Ja400015E  0.784
2013 Yuen-Zhou J, Aspuru-Guzik A. Remarks on time-dependent [current]-density functional theory for open quantum systems. Physical Chemistry Chemical Physics : Pccp. 15: 12626-36. PMID 23787804 DOI: 10.1039/C3Cp51127H  0.693
2013 Widom JR, Rappoport D, Perdomo-Ortiz A, Thomsen H, Johnson NP, von Hippel PH, Aspuru-Guzik A, Marcus AH. Electronic transition moments of 6-methyl isoxanthopterin--a fluorescent analogue of the nucleic acid base guanine. Nucleic Acids Research. 41: 995-1004. PMID 23185042 DOI: 10.1093/Nar/Gks1148  0.309
2013 Whitfield JD, Love PJ, Aspuru-Guzik A. Computational complexity in electronic structure. Physical Chemistry Chemical Physics : Pccp. 15: 397-411. PMID 23172634 DOI: 10.1039/C2Cp42695A  0.726
2013 Saikin SK, Eisfeld A, Valleau S, Aspuru-Guzik A. Photonics meets excitonics: Natural and artificial molecular aggregates Nanophotonics. 2: 21-38. DOI: 10.1515/Nanoph-2012-0025  0.776
2013 Ansari-Oghol-Beig D, Rostami M, Chernobrovkina E, Saikin SK, Valleau S, Mosallaei H, Aspuru-Guzik A. Parametric hierarchical matrix approach for the wideband optical response of large-scale molecular aggregates Journal of Applied Physics. 114. DOI: 10.1063/1.4826189  0.764
2013 Fang L, Liu P, Sveinbjornsson BR, Atahan-Evrenk S, Vandewal K, Osuna S, Jiménez-Osés G, Shrestha S, Giri G, Wei P, Salleo A, Aspuru-Guzik A, Grubbs RH, Houk KN, Bao Z. Confined organization of fullerene units along high polymer chains Journal of Materials Chemistry C. 1: 5747-5755. DOI: 10.1039/C3Tc31158A  0.784
2013 Conte R, Aspuru-Guzik A, Ceotto M. Reproducing deep tunneling splittings, resonances, and quantum frequencies in vibrational spectra from a handful of direct ab initio semiclassical trajectories Journal of Physical Chemistry Letters. 4: 3407-3412. DOI: 10.1021/jz401603f  0.624
2013 Andrade X, Aspuru-Guzik A. Real-space density functional theory on graphical processing units: Computational approach and comparison to Gaussian basis set methods Journal of Chemical Theory and Computation. 9: 4360-4373. DOI: 10.1021/ct400520e  0.645
2013 Amador-Bedolla C, Olivares-Amaya R, Hachmann J, Aspuru-Guzik A. Organic Photovoltaics Informatics For Materials Science and Engineering: Data-Driven Discovery For Accelerated Experimentation and Application. 423-442. DOI: 10.1016/B978-0-12-394399-6.00017-5  0.762
2013 Babbush R, O'Gorman B, Aspuru-Guzik A. Resource efficient gadgets for compiling adiabatic quantum optimization problems Annalen Der Physik. 525: 877-888. DOI: 10.1002/Andp.201300120  0.697
2012 Sanders JN, Saikin SK, Mostame S, Andrade X, Widom JR, Marcus AH, Aspuru-Guzik A. Compressed Sensing for Multidimensional Spectroscopy Experiments. The Journal of Physical Chemistry Letters. 3: 2697-702. PMID 26295894 DOI: 10.1021/Jz300988P  0.777
2012 Parkhill JA, Markovich T, Tempel DG, Aspuru-Guzik A. A correlated-polaron electronic propagator: open electronic dynamics beyond the Born-Oppenheimer approximation. The Journal of Chemical Physics. 137: 22A547. PMID 23249084 DOI: 10.1063/1.4762441  0.794
2012 Shim S, Aspuru-Guzik A. Path integral Monte Carlo with importance sampling for excitons interacting with an arbitrary phonon bath. The Journal of Chemical Physics. 137: 22A538. PMID 23249075 DOI: 10.1063/1.4751487  0.564
2012 Valleau S, Eisfeld A, Aspuru-Guzik A. On the alternatives for bath correlators and spectral densities from mixed quantum-classical simulations. The Journal of Chemical Physics. 137: 224103. PMID 23248983 DOI: 10.1063/1.4769079  0.799
2012 Zhu J, Kais S, Aspuru-Guzik A, Rodriques S, Brock B, Love PJ. Multipartite quantum entanglement evolution in photosynthetic complexes. The Journal of Chemical Physics. 137: 074112. PMID 22920108 DOI: 10.1063/1.4742333  0.393
2012 Andrade X, Sanders JN, Aspuru-Guzik A. Application of compressed sensing to the simulation of atomic systems. Proceedings of the National Academy of Sciences of the United States of America. 109: 13928-33. PMID 22891294 DOI: 10.1073/Pnas.1209890109  0.688
2012 Perdomo-Ortiz A, Dickson N, Drew-Brook M, Rose G, Aspuru-Guzik A. Finding low-energy conformations of lattice protein models by quantum annealing. Scientific Reports. 2: 571. PMID 22891157 DOI: 10.1038/Srep00571  0.388
2012 Yuen-Zhou J, Krich JJ, Aspuru-Guzik A. A witness for coherent electronic vs vibronic-only oscillations in ultrafast spectroscopy. The Journal of Chemical Physics. 136: 234501. PMID 22779600 DOI: 10.1063/1.4725498  0.683
2012 Kitagawa T, Broome MA, Fedrizzi A, Rudner MS, Berg E, Kassal I, Aspuru-Guzik A, Demler E, White AG. Observation of topologically protected bound states in photonic quantum walks. Nature Communications. 3: 882. PMID 22673909 DOI: 10.1038/Ncomms1872  0.766
2012 Zhang J, Yung MH, Laflamme R, Aspuru-Guzik A, Baugh J. Digital quantum simulation of the statistical mechanics of a frustrated magnet. Nature Communications. 3: 880. PMID 22673907 DOI: 10.1038/Ncomms1860  0.389
2012 Andrade X, Alberdi-Rodriguez J, Strubbe DA, Oliveira MJ, Nogueira F, Castro A, Muguerza J, Arruabarrena A, Louie SG, Aspuru-Guzik A, Rubio A, Marques MA. Time-dependent density-functional theory in massively parallel computer architectures: the OCTOPUS project. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 24: 233202. PMID 22562950 DOI: 10.1088/0953-8984/24/23/233202  0.72
2012 Tempel DG, Aspuru-Guzik A. Quantum computing without wavefunctions: time-dependent density functional theory for universal quantum computation. Scientific Reports. 2: 391. PMID 22553483 DOI: 10.1038/Srep00391  0.804
2012 Parkhill JA, Tempel DG, Aspuru-Guzik A. Exciton coherence lifetimes from electronic structure. The Journal of Chemical Physics. 136: 104510. PMID 22423851 DOI: 10.1063/1.3689858  0.798
2012 Shim S, Rebentrost P, Valleau S, Aspuru-Guzik A. Atomistic study of the long-lived quantum coherences in the Fenna-Matthews-Olson complex. Biophysical Journal. 102: 649-60. PMID 22325289 DOI: 10.1016/J.Bpj.2011.12.021  0.831
2012 Watson MA, Rappoport D, Lee EM, Olivares-Amaya R, Aspuru-Guzik A. Electronic structure calculations in arbitrary electrostatic environments. The Journal of Chemical Physics. 136: 024101. PMID 22260558 DOI: 10.1063/1.3670417  0.775
2012 Rodríguez-Rosario CA, Modi K, Mazzola L, Aspuru-Guzik A. Unification of witnessing initial system-environment correlations and witnessing non-Markovianity Epl. 99. DOI: 10.1209/0295-5075/99/20010  0.4
2012 Caruso F, Saikin SK, Solano E, Huelga SF, Aspuru-Guzik A, Plenio MB. Probing biological light-harvesting phenomena by optical cavities Physical Review B - Condensed Matter and Materials Physics. 85. DOI: 10.1103/Physrevb.85.125424  0.396
2012 Kassal I, Aspuru-Guzik A. Environment-assisted quantum transport in ordered systems New Journal of Physics. 14. DOI: 10.1088/1367-2630/14/5/053041  0.73
2012 Jones NC, Whitfield JD, McMahon PL, Yung MH, Meter RV, Aspuru-Guzik A, Yamamoto Y. Faster quantum chemistry simulation on fault-tolerant quantum computers New Journal of Physics. 14. DOI: 10.1088/1367-2630/14/11/115023  0.722
2012 Mostame S, Rebentrost P, Eisfeld A, Kerman AJ, Tsomokos DI, Aspuru-Guzik A. Quantum simulator of an open quantum system using superconducting qubits: Exciton transport in photosynthetic complexes New Journal of Physics. 14. DOI: 10.1088/1367-2630/14/10/105013  0.823
2012 Aspuru-Guzik A. Neither Physics nor Chemistry: A History of Quantum Chemistry Physics Today. 65: 52-54. DOI: 10.1063/Pt.3.1683  0.367
2012 Li Z, Yung M, Chen H, Lu D, Whitfield JD, Peng X, Aspuru-Guzik A, Du J. Erratum: Solving Quantum Ground-State Problems with Nuclear Magnetic Resonance Scientific Reports. 2: 911. DOI: 10.1038/Srep00911  0.71
2012 Aspuru-Guzik A, Walther P. Photonic quantum simulators Nature Physics. 8: 285-291. DOI: 10.1038/Nphys2253  0.398
2012 Sanders JN, Saikin SK, Mostame S, Andrade X, Widom JR, Marcus AH, Aspuru-Guzik A. Compressed sensing for multidimensional spectroscopy experiments Journal of Physical Chemistry Letters. 3: 2697-2702. DOI: 10.1021/jz300988p  0.759
2012 Olivares-Amaya R, Rappoport D, Munoz PA, Peng P, Mazur E, Aspuru-Guzik A. Can mixed-metal surfaces provide an additional enhancement to SERS? Journal of Physical Chemistry C. 116: 15568-15575. DOI: 10.1021/Jp302597V  0.745
2012 Aggarwal RL, Farrar LW, Saikin SK, Andrade X, Aspuru-Guzik A, Polla DL. Measurement of the absolute Raman cross section of the optical phonons in type Ia natural diamond Solid State Communications. 152: 204-209. DOI: 10.1016/J.Ssc.2011.11.005  0.629
2012 Tempel DG, Yuen-Zhou J, Aspuru-Guzik A. Open Quantum Systems: Density Matrix Formalism and Applications Lecture Notes in Physics. 837: 211-229. DOI: 10.1007/978-3-642-23518-4_10  0.801
2012 Aggarwal RL, Farrar LW, Parkhill J, Aspuru-Guzik A, Polla DL. Measurement of the third-order nonlinear optical susceptibility χ(3) for the 1002-cm-1 mode of benzenethiol using coherent anti-Stokes Raman scattering with continuous-wave diode lasers Journal of Raman Spectroscopy. 43: 911-916. DOI: 10.1002/Jrs.3102  0.76
2011 Rappoport D, Shim S, Aspuru-Guzik A. Simplified Sum-Over-States Approach for Predicting Resonance Raman Spectra. Application to Nucleic Acid Bases. The Journal of Physical Chemistry Letters. 2: 1254-60. PMID 26295418 DOI: 10.1021/Jz200413G  0.549
2011 Li Z, Yung MH, Chen H, Lu D, Whitfield JD, Peng X, Aspuru-Guzik A, Du J. Solving quantum ground-state problems with nuclear magnetic resonance. Scientific Reports. 1: 88. PMID 22355607 DOI: 10.1038/Srep00088  0.71
2011 Giri G, Verploegen E, Mannsfeld SC, Atahan-Evrenk S, Kim do H, Lee SY, Becerril HA, Aspuru-Guzik A, Toney MF, Bao Z. Tuning charge transport in solution-sheared organic semiconductors using lattice strain. Nature. 480: 504-8. PMID 22193105 DOI: 10.1038/Nature10683  0.779
2011 Ceotto M, Tantardini GF, Aspuru-Guzik A. Fighting the curse of dimensionality in first-principles semiclassical calculations: non-local reference states for large number of dimensions. The Journal of Chemical Physics. 135: 214108. PMID 22149780 DOI: 10.1063/1.3664731  0.661
2011 Andrade X, Aspuru-Guzik A. Prediction of the derivative discontinuity in density functional theory from an electrostatic description of the exchange and correlation potential. Physical Review Letters. 107: 183002. PMID 22107628 DOI: 10.1103/Physrevlett.107.183002  0.676
2011 Yuen-Zhou J, Krich JJ, Mohseni M, Aspuru-Guzik A. Quantum state and process tomography of energy transfer systems via ultrafast spectroscopy. Proceedings of the National Academy of Sciences of the United States of America. 108: 17615-20. PMID 21997214 DOI: 10.1073/Pnas.1110642108  0.721
2011 Sokolov AN, Atahan-Evrenk S, Mondal R, Akkerman HB, Sánchez-Carrera RS, Granados-Focil S, Schrier J, Mannsfeld SC, Zoombelt AP, Bao Z, Aspuru-Guzik A. From computational discovery to experimental characterization of a high hole mobility organic crystal. Nature Communications. 2: 437. PMID 21847111 DOI: 10.1038/Ncomms1451  0.783
2011 Ceotto M, Valleau S, Tantardini GF, Aspuru-Guzik A. First principles semiclassical calculations of vibrational eigenfunctions. The Journal of Chemical Physics. 134: 234103. PMID 21837839 DOI: 10.1063/1.3599469  0.794
2011 Yuen-Zhou J, Aspuru-Guzik A. Quantum process tomography of excitonic dimers from two-dimensional electronic spectroscopy. I. General theory and application to homodimers. The Journal of Chemical Physics. 134: 134505. PMID 21476762 DOI: 10.1063/1.3569694  0.729
2011 Rodríguez-Rosario CA, Kimura G, Imai H, Aspuru-Guzik A. Sufficient and necessary condition for zero quantum entropy rates under any coupling to the environment. Physical Review Letters. 106: 050403. PMID 21405379 DOI: 10.1103/Physrevlett.106.050403  0.384
2011 Rebentrost P, Aspuru-Guzik A. Communication: Exciton-phonon information flow in the energy transfer process of photosynthetic complexes. The Journal of Chemical Physics. 134: 101103. PMID 21405149 DOI: 10.1063/1.3563617  0.318
2011 Tempel DG, Watson MA, Olivares-Amaya R, Aspuru-Guzik A. Time-dependent density functional theory of open quantum systems in the linear-response regime. The Journal of Chemical Physics. 134: 074116. PMID 21341837 DOI: 10.1063/1.3549816  0.81
2011 Zhu J, Kais S, Rebentrost P, Aspuru-Guzik A. Modified scaled hierarchical equation of motion approach for the study of quantum coherence in photosynthetic complexes. The Journal of Physical Chemistry. B. 115: 1531-7. PMID 21268616 DOI: 10.1021/Jp109559P  0.363
2011 Kassal I, Whitfield JD, Perdomo-Ortiz A, Yung MH, Aspuru-Guzik A. Simulating chemistry using quantum computers. Annual Review of Physical Chemistry. 62: 185-207. PMID 21166541 DOI: 10.1146/Annurev-Physchem-032210-103512  0.824
2011 Whitfield JD, Biamonte J, Aspuru-Guzik A. Simulation of electronic structure Hamiltonians using quantum computers Molecular Physics. 109: 735-750. DOI: 10.1080/00268976.2011.552441  0.739
2011 Ceotto M, Valleau S, Gian Franco Tantardini, Aspuru-Guzik A. First principles semiclassical calculations of vibrational eigenfunctions Journal of Chemical Physics. 134. DOI: 10.1063/1.3599469  0.773
2011 Biamonte JD, Bergholm V, Whitfield JD, Fitzsimons J, Aspuru-Guzik A. Adiabatic quantum simulators Aip Advances. 1. DOI: 10.1063/1.3598408  0.721
2011 Olivares-Amaya R, Amador-Bedolla C, Hachmann J, Atahan-Evrenk S, Sánchez-Carrera RS, Vogt L, Aspuru-Guzik A. Accelerated computational discovery of high-performance materials for organic photovoltaics by means of cheminformatics Energy and Environmental Science. 4: 4849-4861. DOI: 10.1039/C1Ee02056K  0.794
2011 Ritschel G, Roden J, Strunz WT, Aspuru-Guzik A, Eisfeld A. Absence of quantum oscillations and dependence on site energies in electronic excitation transfer in the Fenna-Matthews-Olson trimer Journal of Physical Chemistry Letters. 2: 2912-2917. DOI: 10.1021/Jz201119J  0.359
2011 Hachmann J, Olivares-Amaya R, Atahan-Evrenk S, Amador-Bedolla C, Sánchez-Carrera RS, Gold-Parker A, Vogt L, Brockway AM, Aspuru-Guzik A. The harvard clean energy project: Large-scale computational screening and design of organic photovoltaics on the world community grid Journal of Physical Chemistry Letters. 2: 2241-2251. DOI: 10.1021/Jz200866S  0.799
2011 Parkhill JA, Rappoport D, Aspuru-Guzik A. Modeling coherent anti-stokes raman scattering with time-dependent density functional theory: Vacuum and surface enhancement Journal of Physical Chemistry Letters. 2: 1849-1854. DOI: 10.1021/Jz2005573  0.781
2011 Olivares-Amaya R, Stopa M, Andrade X, Watson MA, Aspuru-Guzik A. Anion stabilization in electrostatic environments Journal of Physical Chemistry Letters. 2: 682-688. DOI: 10.1021/Jz200120W  0.78
2011 Amador-Bedolla C, Aspuru-Guzik A. La biología cuántica ¿un nuevo campo de la química? EducacióN QuíMica. 22: 8-11. DOI: 10.1016/S0187-893X(18)30107-1  0.667
2011 Rebentrost P, Shim S, Yuen-Zhou J, Aspuru-Guzik A. Characterization and quantification of the role of coherence in ultrafast quantum biological experiments using quantum master equations, atomistic simulations, and quantum process tomography Procedia Chemistry. 3: 332-346. DOI: 10.1016/J.Proche.2011.08.041  0.787
2011 Tempel DG, Aspuru-Guzik A. Relaxation and dephasing in open quantum systems time-dependent density functional theory: Properties of exact functionals from an exactly-solvable model system Chemical Physics. 391: 130-142. DOI: 10.1016/J.Chemphys.2011.03.014  0.799
2011 Perdomo-Ortiz A, Venegas-Andraca SE, Aspuru-Guzik A. A study of heuristic guesses for adiabatic quantum computation Quantum Information Processing. 10: 33-52. DOI: 10.1007/S11128-010-0168-Z  0.379
2011 Amador-Bedolla C, Aspuru-Guzik A. Quantum biology: A new field of chemistry? | La biología cuántica ¿un nuevo campo de la química? Educacion Quimica. 22: 8-11.  0.715
2010 Olivares-Amaya R, Watson MA, Edgar RG, Vogt L, Shao Y, Aspuru-Guzik A. Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units and a Mixed Precision Matrix Multiplication Library. Journal of Chemical Theory and Computation. 6: 135-44. PMID 26614326 DOI: 10.1021/Ct900543Q  0.808
2010 Lanyon BP, Whitfield JD, Gillett GG, Goggin ME, Almeida MP, Kassal I, Biamonte JD, Mohseni M, Powell BJ, Barbieri M, Aspuru-Guzik A, White AG. Towards quantum chemistry on a quantum computer. Nature Chemistry. 2: 106-11. PMID 21124400 DOI: 10.1038/Nchem.483  0.828
2010 Rebentrost P, Stopa M, Aspuru-Guzik A. Förster coupling in nanoparticle excitonic circuits. Nano Letters. 10: 2849-56. PMID 20698598 DOI: 10.1021/Nl1008647  0.327
2010 Broome MA, Fedrizzi A, Lanyon BP, Kassal I, Aspuru-Guzik A, White AG. Discrete single-photon quantum walks with tunable decoherence. Physical Review Letters. 104: 153602. PMID 20481989 DOI: 10.1364/Fio.2010.Pdpb1  0.77
2010 Yuen-Zhou J, Tempel DG, Rodríguez-Rosario CA, Aspuru-Guzik A. Time-dependent density functional theory for open quantum systems with unitary propagation. Physical Review Letters. 104: 043001. PMID 20366703 DOI: 10.1103/Physrevlett.104.043001  0.805
2010 Watson M, Olivares-Amaya R, Edgar RG, Aspuru-Guzik A. Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units Computing in Science and Engineering. 12: 40-51. DOI: 10.1109/Mcse.2010.29  0.801
2010 Yung MH, Nagaj D, Whitfield JD, Aspuru-Guzik A. Simulation of classical thermal states on a quantum computer: A transfer-matrix approach Physical Review a - Atomic, Molecular, and Optical Physics. 82. DOI: 10.1103/Physreva.82.060302  0.717
2010 Mohseni M, Rezakhani AT, Barreiro JT, Kwiat PG, Aspuru-Guzik A. Quantum process estimation via generic two-body correlations Physical Review a - Atomic, Molecular, and Optical Physics. 81. DOI: 10.1103/Physreva.81.032102  0.382
2010 Whitfield JD, Rodríguez-Rosario CA, Aspuru-Guzik A. Quantum stochastic walks: A generalization of classical random walks and quantum walks Physical Review a - Atomic, Molecular, and Optical Physics. 81. DOI: 10.1103/Physreva.81.022323  0.709
2010 Perdomo A, Vogt L, Najmaie A, Aspuru-Guzik A. Engineering directed excitonic energy transfer Applied Physics Letters. 96. DOI: 10.1063/1.3323108  0.721
2010 Hongo K, Watson MA, Sánchez-Carrera RS, Iitaka T, Aspuru-Guzik A. Failure of conventional density functionals for the prediction of molecular crystal polymorphism: A quantum monte carlo study Journal of Physical Chemistry Letters. 1: 1789-1794. DOI: 10.1021/Jz100418P  0.327
2010 Sánchez-Carrera RS, Atahan S, Schrier J, Aspuru-Guzik A. Theoretical characterization of the air-stable, high-mobility dinaphtho[2,3-b:2'3'-f]thieno[3,2-b]-thiophene organic semiconductor Journal of Physical Chemistry C. 114: 2334-2340. DOI: 10.1021/Jp910102F  0.337
2010 Hachmann J, Olivares-Amaya R, Vogt L, Atahan S, Sanchez-Carrera RS, Gold-Parker A, Lin E, Aspuru-Guzik A. First-principles screening and design of organic photovoltaic materials on the World Community Grid Acs National Meeting Book of Abstracts.  0.773
2010 Lott GA, Utterback JK, Perdomo A, Aspuru-Guzik A, Marcus AH. Structure and energy transport in membrane-bound porphyrin aggregates by fluorescence detected 2D electronic coherence spectroscopy Optics Infobase Conference Papers.  0.647
2009 Kassal I, Aspuru-Guzik A. Quantum algorithm for molecular properties and geometry optimization. The Journal of Chemical Physics. 131: 224102. PMID 20001019 DOI: 10.1063/1.3266959  0.748
2009 Rebentrost P, Chakraborty R, Aspuru-Guzik A. Non-Markovian quantum jumps in excitonic energy transfer. The Journal of Chemical Physics. 131: 184102. PMID 19916593 DOI: 10.1063/1.3259838  0.399
2009 Saikin SK, Olivares-Amaya R, Rappoport D, Stopa M, Aspuru-Guzik A. On the chemical bonding effects in the Raman response: benzenethiol adsorbed on silver clusters. Physical Chemistry Chemical Physics : Pccp. 11: 9401-11. PMID 19830323 DOI: 10.1039/B906885F  0.759
2009 Rebentrost P, Mohseni M, Aspuru-Guzik A. Role of quantum coherence and environmental fluctuations in chromophoric energy transport. The Journal of Physical Chemistry. B. 113: 9942-7. PMID 19603843 DOI: 10.1021/Jp901724D  0.398
2009 Ceotto M, Atahan S, Tantardini GF, Aspuru-Guzik A. Multiple coherent states for first-principles semiclassical initial value representation molecular dynamics. The Journal of Chemical Physics. 130: 234113. PMID 19548717 DOI: 10.1063/1.3155062  0.659
2009 Yuen-Zhou J, Rodríguez-Rosario C, Aspuru-Guzik A. Time-dependent current-density functional theory for generalized open quantum systems. Physical Chemistry Chemical Physics : Pccp. 11: 4509-22. PMID 19475169 DOI: 10.1039/B903064F  0.689
2009 Ward NJ, Kassal I, Aspuru-Guzik A. Preparation of many-body states for quantum simulation. The Journal of Chemical Physics. 130: 194105. PMID 19466819 DOI: 10.1063/1.3115177  0.73
2009 Ceotto M, Atahan S, Shim S, Tantardini GF, Aspuru-Guzik A. First-principles semiclassical initial value representation molecular dynamics. Physical Chemistry Chemical Physics : Pccp. 11: 3861-7. PMID 19440613 DOI: 10.1039/B820785B  0.757
2009 Lanyon BP, Whitfield JD, Gillett GG, Goggin ME, Almeida MP, Kassal I, Biamonte JD, Mohseni M, Powell BJ, Barbieri M, Aspuru-Guzik A, White AG. Quantum chemistry on a quantum computer: First steps and prospects Optics Infobase Conference Papers. DOI: 10.1364/Fio.2009.Jwd3  0.773
2009 Sánchez-Carrera RS, Vogt L, Olivares-Amaya R, Aspuru-Guzik A. Finding renewable energy materials one screensaver at a time Acs National Meeting Book of Abstracts.  0.735
2009 Lanyon BP, Whitfield JD, Gillett GG, Goggin ME, Almeida MP, Kassal I, Biamonte JD, Mohseni M, Powell BJ, Barbieri M, Aspuru-Guzik A, White AG. Quantum chemistry on a quantum computer: First steps and prospects Optics Infobase Conference Papers.  0.809
2008 Mohseni M, Rebentrost P, Lloyd S, Aspuru-Guzik A. Environment-assisted quantum walks in photosynthetic energy transfer. The Journal of Chemical Physics. 129: 174106. PMID 19045332 DOI: 10.1063/1.3002335  0.412
2008 Kassal I, Jordan SP, Love PJ, Mohseni M, Aspuru-Guzik A. Polynomial-time quantum algorithm for the simulation of chemical dynamics. Proceedings of the National Academy of Sciences of the United States of America. 105: 18681-6. PMID 19033207 DOI: 10.1073/Pnas.0808245105  0.749
2008 Wang H, Kais S, Aspuru-Guzik A, Hoffmann MR. Quantum algorithm for obtaining the energy spectrum of molecular systems. Physical Chemistry Chemical Physics : Pccp. 10: 5388-93. PMID 18766235 DOI: 10.1039/B804804E  0.423
2008 Vogt L, Olivares-Amaya R, Kermes S, Shao Y, Amador-Bedolla C, Aspuru-Guzik A. Accelerating resolution-of-the-identity second-order Møller-Plesset quantum chemistry calculations with graphical processing units. The Journal of Physical Chemistry. A. 112: 2049-57. PMID 18229900 DOI: 10.1021/Jp0776762  0.812
2008 Eremin K, Stenger J, Khandekar N, Huang JF, Betley T, Aspuru-Guzik A, Vogt L, Kassal I, Speakman S. Materials and techniques of Thai painting Materials Research Society Symposium Proceedings. 1047: 31-43. DOI: 10.1557/Proc-1047-Y06-04  0.677
2008 Perdomo A, Truncik C, Tubert-Brohman I, Rose G, Aspuru-Guzik A. Construction of model Hamiltonians for adiabatic quantum computation and its application to finding low-energy conformations of lattice protein models Physical Review a - Atomic, Molecular, and Optical Physics. 78. DOI: 10.1103/Physreva.78.012320  0.734
2008 Mohseni M, Rezakhani AT, Aspuru-Guzik A. Direct estimation of single- and two-qubit Hamiltonians and relaxation rates Physical Review a - Atomic, Molecular, and Optical Physics. 77. DOI: 10.1103/Physreva.77.042320  0.36
2008 Eremin K, Stenger J, Huang JF, Aspuru-Guzik A, Betley T, Vogt L, Kassal I, Speakman S, Khandekar N. Examination of pigments on Thai manuscripts: The first identification of copper citrate Journal of Raman Spectroscopy. 39: 1057-1065. DOI: 10.1002/Jrs.1985  0.663
2007 Amador-Bedolla C, Salomón-Ferrer R, Lester WA, Vázquez-Martínez JA, Aspuru-Guzik A. Reagents for electrophilic amination: a quantum Monte Carlo study. The Journal of Chemical Physics. 126: 204308. PMID 17552763 DOI: 10.1063/1.2733664  0.749
2005 Aspuru-Guzik A, Dutoi AD, Love PJ, Head-Gordon M. Simulated quantum computation of molecular energies. Science (New York, N.Y.). 309: 1704-7. PMID 16151006 DOI: 10.1126/Science.1113479  0.823
2005 Aspuru-Guzik A, Salomón-Ferrer R, Austin B, Perusquía-Flores R, Griffin MA, Oliva RA, Skinner D, Domin D, Lester WA. Zori 1.0: a parallel quantum Monte Carlo electronic structure package. Journal of Computational Chemistry. 26: 856-62. PMID 15815991 DOI: 10.1002/Jcc.20215  0.353
2005 Aspuru-Guzik A, Salomón-Ferrer R, Austin B, Lester WA. A sparse algorithm for the evaluation of the local energy in quantum Monte Carlo. Journal of Computational Chemistry. 26: 708-15. PMID 15761862 DOI: 10.1002/Jcc.20205  0.373
2004 Aspuru-Guzik A, El Akramine O, Grossman JC, Lester WA. Quantum Monte Carlo for electronic excitations of free-base porphyrin. The Journal of Chemical Physics. 120: 3049-50. PMID 15268455 DOI: 10.1063/1.1646356  0.367
2003 Aspuru-Guzik A, Lester WA. Quantum Monte Carlo methods for the solution of the Schrödinger equation for molecular systems Handbook of Numerical Analysis. 10: 485-535. DOI: 10.1016/S1570-8659(03)10007-5  0.398
2001 Ovcharenko I, Aspuru-Guzik A, Lester W.A. J. Soft pseudopotentials for efficient quantum Monte Carlo calculations: From Be to Ne and Al to Ar Journal of Chemical Physics. 114: 7790-7794. DOI: 10.1063/1.1364680  0.42
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