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/

232 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
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  0.32
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  0.72
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  0.44
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  0.72
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  0.48
2019 Dimitrov T, Kreisbeck C, Becker JS, Aspuru-Guzik A, Saikin SK. Autonomous Molecular Design: Then and Now. Acs Applied Materials & Interfaces. PMID 30908004 DOI: 10.1021/acsami.9b01226  0.68
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  0.4
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  0.48
2018 Häse F, Roch LM, Aspuru-Guzik A. Chimera: enabling hierarchy based multi-objective optimization for self-driving laboratories. Chemical Science. 9: 7642-7655. PMID 30393525 DOI: 10.1039/c8sc02239a  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  0.68
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  0.44
2018 Häse F, Roch LM, Kreisbeck C, Aspuru-Guzik A. Phoenics: A Bayesian Optimizer for Chemistry. Acs Central Science. 4: 1134-1145. PMID 30276246 DOI: 10.1021/acscentsci.8b00307  0.4
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  0.32
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  0.44
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  0.72
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  0.32
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  1
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  0.48
2018 Kringle L, Sawaya NPD, Widom J, Adams C, Raymer MG, Aspuru-Guzik A, Marcus AH. Temperature-dependent conformations of exciton-coupled Cy3 dimers in double-stranded DNA. The Journal of Chemical Physics. 148: 085101. PMID 29495791 DOI: 10.1063/1.5020084  0.4
2018 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. Exploring Electronic Structure and Order in Polymers via Single-Particle Microresonator Spectroscopy. Nano Letters. PMID 29378412 DOI: 10.1021/acs.nanolett.7b04211  0.68
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  0.4
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  0.48
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  0.72
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  0.48
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  0.68
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  0.52
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  0.32
2017 Baghbanzadeh M, Bowers CM, Rappoport D, Zaba T, Yuan L, Kang K, Liao KC, Gonidec M, Rothemund P, Cyganik P, Aspuru-Guzik A, Whitesides GM. Anomalously Rapid Tunneling: Charge Transport across SAMs of Oligoethylene Glycol. Journal of the American Chemical Society. PMID 28492077 DOI: 10.1021/jacs.7b02770  0.72
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  0.44
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  0.72
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  0.64
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  0.72
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  1
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  1
2016 Park HJ, So MC, Gosztola DJ, Wiederrecht GP, Emery JD, Martinson AB, Er S, Wilmer CE, Vermeulen NA, Aspuru-Guzik A, Stoddart JF, Farha OK, Hupp JT. Layer-by-Layer Assembled Films of Perylene Diimide- and Squaraine-Containing Metal-Organic Framework-like Materials: Solar Energy Capture and Directional Energy Transfer. Acs Applied Materials & Interfaces. PMID 27617568 DOI: 10.1021/acsami.6b03307  1
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  1
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  0.72
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  0.72
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  0.88
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  0.56
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  1
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  1
2015 Hongo K, Watson MA, Iitaka T, Aspuru-Guzik A, Maezono R. Diffusion Monte Carlo Study of Para-Diiodobenzene Polymorphism Revisited. Journal of Chemical Theory and Computation. 11: 907-17. PMID 26579744 DOI: 10.1021/ct500401p  0.56
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  0.56
2015 Coles DM, Yang Y, Wang Y, Grant RT, Taylor RA, Saikin SK, Aspuru-Guzik A, Lidzey DG, Tang JK, Smith JM. Corrigendum: Strong coupling between chlorosomes of photosynthetic bacteria and a confined optical cavity mode. Nature Communications. 6: 8713. PMID 26487478 DOI: 10.1038/ncomms9713  0.68
2015 Baghbanzadeh M, Bowers CM, Rappoport D, Żaba T, Gonidec M, Al-Sayah MH, Cyganik P, Aspuru-Guzik A, Whitesides GM. Charge Tunneling along Short Oligoglycine Chains. Angewandte Chemie (International Ed. in English). PMID 26450132 DOI: 10.1002/anie.201507271  1
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  1
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  0.72
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  1
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  1
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  1
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  1
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  1
2015 Zubarev DY, Rappoport D, Aspuru-Guzik A. Uncertainty of prebiotic scenarios: the case of the non-enzymatic reverse tricarboxylic acid cycle. Scientific Reports. 5: 8009. PMID 25620471 DOI: 10.1038/srep08009  1
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  1
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  1
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  1
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  1
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  1
2015 McClean JR, Aspuru-Guzik A. Compact wavefunctions from compressed imaginary time evolution Rsc Advances. 5: 102277-102283. DOI: 10.1039/c5ra23047k  1
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  1
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  1
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: 2053-2062. DOI: 10.1021/ct501128u  1
2015 Hongo K, Watson MA, Iitaka T, Aspuru-Guzik A, Maezono R. Diffusion Monte Carlo study of para-diiodobenzene polymorphism revisited Journal of Chemical Theory and Computation. 11: 907-917. DOI: 10.1021/ct500401p  1
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  1
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  0.72
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  0.72
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  1
2014 G?owacki ED, Coskun H, Blood-Forsythe MA, Monkowius U, Leonat L, Grzybowski M, Gryko D, White MS, Aspuru-Guzik A, Sariciftci NS. Hydrogen-bonded diketopyrrolopyrrole (DPP) pigments as organic semiconductors. Organic Electronics. 15: 3521-3528. PMID 25642158 DOI: 10.1016/j.orgel.2014.09.038  1
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  1
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  1
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  1
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  1
2014 Babbush R, Love PJ, Aspuru-Guzik A. Adiabatic quantum simulation of quantum chemistry. Scientific Reports. 4: 6603. PMID 25308187 DOI: 10.1038/srep06603  1
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  1
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  1
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  1
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  1
2014 Atahan-Evrenk S, Aspuru-Guzik A. Crystal structure. Preface. Topics in Current Chemistry. 345: v-vi. PMID 25013883  0.88
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  1
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  1
2014 Sheberla D, Sun L, Blood-Forsythe MA, Er S, Wade CR, Brozek CK, Aspuru-Guzik A, Dinc? M. High electrical conductivity in Ni₃(2,3,6,7,10,11-hexaiminotriphenylene)₂, a semiconducting metal-organic graphene analogue. Journal of the American Chemical Society. 136: 8859-62. PMID 24750124 DOI: 10.1021/ja502765n  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2014 Herrera F, Peropadre B, Pachon LA, Saikin SK, Aspuru-Guzik A. Quantum nonlinear optics with polar J-aggregates in microcavities Journal of Physical Chemistry Letters. 5: 3708-3715. DOI: 10.1021/jz501905h  1
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  1
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: 4045-4054. DOI: 10.1021/ct500629s  1
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. DOI: 10.1021/ct401004r  1
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: 10.1017/CBO9780511863189.009  0.88
2014 Shabani A, Mohseni M, Jang S, Ishizaki A, Plenio M, Rebentrost P, Aspuru-Guzik A, Cao J, Lloyd S, Silbey R. Open quantum system approaches to biological systems Quantum Effects in Biology. 14-52. DOI: 10.1017/CBO9780511863189.004  1
2014 Atahan-Evrenk ?, Aspuru-Guzik A. Prediction and calculation of crystal structures: Methods and applications Topics in Current Chemistry. 345. DOI: 10.1007/978-3-319-05774-3  1
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  1
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.  1
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  0.6
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2013 Widom JR, Lee W, Perdomo-Ortiz A, Rappoport D, Molinski TF, Aspuru-Guzik A, Marcus AH. Temperature-dependent conformations of a membrane supported zinc porphyrin tweezer by 2D fluorescence spectroscopy. The Journal of Physical Chemistry. A. 117: 6171-84. PMID 23480874 DOI: 10.1021/jp400394z  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2012 Fujita T, Brookes JC, Saikin SK, Aspuru-Guzik A. Memory-Assisted Exciton Diffusion in the Chlorosome Light-Harvesting Antenna of Green Sulfur Bacteria. The Journal of Physical Chemistry Letters. 3: 2357-61. PMID 26292114 DOI: 10.1021/jz3008326  0.68
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  1
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  1
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  1
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  1
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  1
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  1
2012 Perdomo-Ortiz A, Widom JR, Lott GA, Aspuru-Guzik A, Marcus AH. Conformation and electronic population transfer in membrane-supported self-assembled porphyrin dimers by 2D fluorescence spectroscopy. The Journal of Physical Chemistry. B. 116: 10757-70. PMID 22882118 DOI: 10.1021/jp305916x  1
2012 Valleau S, Saikin SK, Yung MH, Aspuru Guzik A. Exciton transport in thin-film cyanine dye J-aggregates. The Journal of Chemical Physics. 137: 034109. PMID 22830685 DOI: 10.1063/1.4732122  0.8
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2012 Yung MH, Aspuru-Guzik A. A quantum-quantum Metropolis algorithm. Proceedings of the National Academy of Sciences of the United States of America. 109: 754-9. PMID 22215584 DOI: 10.1073/pnas.1111758109  1
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  1
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  1
2012 Modi K, Rodríguez-Rosario CA, Aspuru-Guzik A. Positivity in the presence of initial system-environment correlation Physical Review a - Atomic, Molecular, and Optical Physics. 86. DOI: 10.1103/PhysRevA.86.064102  1
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  1
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  1
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  1
2012 Krich JJ, Halperin BI, Aspuru-Guzik A. Nonradiative lifetimes in intermediate band photovoltaics-Absence of lifetime recovery Journal of Applied Physics. 112. DOI: 10.1063/1.4732085  1
2012 Aspuru-Guzik A, Walther P. Photonic quantum simulators Nature Physics. 8: 285-291. DOI: 10.1038/nphys2253  1
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  1
2012 Fujita T, Brookes JC, Saikin SK, Aspuru-Guzik A. Memory-assisted exciton diffusion in the chlorosome light-harvesting antenna of green sulfur bacteria Journal of Physical Chemistry Letters. 3: 2357-2361. DOI: 10.1021/jz3008326  1
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  1
2012 Watson MA, Hongo K, Iitaka T, Aspuru-Guzik A. A benchmark quantum monte carlo study of molecular crystal polymorphism: A challenging case for density-functional theory Acs Symposium Series. 1094: 101-117. DOI: 10.1021/bk-2012-1094.ch009  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2011 Lott GA, Perdomo-Ortiz A, Utterback JK, Widom JR, Aspuru-Guzik A, Marcus AH. Conformation of self-assembled porphyrin dimers in liposome vesicles by phase-modulation 2D fluorescence spectroscopy. Proceedings of the National Academy of Sciences of the United States of America. 108: 16521-6. PMID 21940499 DOI: 10.1073/pnas.1017308108  1
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  1
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  0.72
2011 Krich JJ, Aspuru-Guzik A. Scaling and localization lengths of a topologically disordered system. Physical Review Letters. 106: 156405. PMID 21568586 DOI: 10.1103/PhysRevLett.106.156405  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2011 Biamonte JD, Bergholm V, Whitfield JD, Fitzsimons J, Aspuru-Guzik A. Adiabatic quantum simulators Aip Advances. 1. DOI: 10.1063/1.3598408  1
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  1
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  1
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  1
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  1
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  1
2011 Aggarwal RL, Farrar LW, Saikin SK, Aspuru-Guzik A, Stopa M, Polla DL. Measurement of the absolute Raman cross section of the optical phonon in silicon Solid State Communications. 151: 553-556. DOI: 10.1016/j.ssc.2011.01.011  1
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  1
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  1
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  1
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.  1
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  1
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  1
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  1
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: 10.1103/PhysRevLett.104.153602  1
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  1
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  1
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  1
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  1
2010 Rodríguez-Rosario CA, Modi K, Aspuru-Guzik A. Linear assignment maps for correlated system-environment states Physical Review a - Atomic, Molecular, and Optical Physics. 81. DOI: 10.1103/PhysRevA.81.012313  1
2010 Perdomo A, Vogt L, Najmaie A, Aspuru-Guzik A. Engineering directed excitonic energy transfer Applied Physics Letters. 96. DOI: 10.1063/1.3323108  1
2010 Saikin SK, Chu Y, Rappoport D, Crozier KB, Aspuru-Guzik A. Separation of electromagnetic and chemical contributions to surface-enhanced Raman spectra on nanoengineered plasmonic substrates Journal of Physical Chemistry Letters. 1: 2740-2746. DOI: 10.1021/jz1008714  1
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  1
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  1
2010 Sánchez-Carrera RS, Delgado MCR, Ferrón CC, Osuna RM, Hernández V, Navarrete JTL, Aspuru-Guzik A. Optical absorption and emission properties of end-capped oligothienoacenes: A joint theoretical and experimental study Organic Electronics: Physics, Materials, Applications. 11: 1701-1712. DOI: 10.1016/j.orgel.2010.07.001  1
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 1
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 1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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 1
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 1
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 1
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  1
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  1
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  1
2008 Aspuru-Guzik A, Harkless JA. Introduction to the William A. Lester, Jr., Festschrift. The Journal of Physical Chemistry. A. 112: 1965-80. PMID 18321060 DOI: 10.1021/jp801183j  1
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  1
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  1
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  1
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  1
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.  1
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  1
2007 Aspuru-Guzik A, Austin B, Domin D, Galek PTA, Handy N, Prasad R, Salomon-Ferrer R, Umezawa N, Lester WA. Recent developments in quantum Monte Carlo: Methods and applications Aip Conference Proceedings. 963: 210-211. DOI: 10.1063/1.2836042  1
2007 Austin B, Aspuru-Guzik A, Salomón-Ferrer R, Lester WA. Linear-scaling evaluation of the local energy in quantum Monte Carlo Acs Symposium Series. 953: 55-68.  1
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  1
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  1
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  1
2005 Aspuru-Guzik A, Lester WA. Quantum Monte Carlo: Theory and Application to Molecular Systems Advances in Quantum Chemistry. 49: 209-226. DOI: 10.1016/S0065-3276(05)49004-8  1
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  1
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  1
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  1
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