Now showing items 21-40 of 207

    • Boson sampling for molecular vibronic spectra 

      Huh, Joonsuk; Guerreschi, Gian Giacomo; Peropadre, Borja; McClean, Jarrod R.; Aspuru-Guzik, Alan (Nature Publishing Group, 2015)
      Controllable quantum devices open novel directions to both quantum computation and quantum simulation. Recently, a problem known as boson sampling has been shown to provide a pathway for solving a computationally intractable ...
    • Bromine-free quinone flow battery chemistries 

      Marshak, Michael; Aziz, Michael J.; Gordon, Roy Gerald; Aspuru-Guzik, Alan; Hogan, William W. (American Chemical Society, 2015)
    • Can Mixed-Metal Surfaces Provide an Additional Enhancement to SERS? 

      Olivares-Amaya, Roberto; Rappoport, Dmitrij; Munoz, Philip Alejandro; Peng, Paul; Mazur, Eric; Aspuru-Guzik, Alan (American Chemical Society, 2012)
      We explore the chemical contribution to surface-enhanced Raman scattering (SERS) in mixed-metal substrates, both experimentally and by computer simulation. These substrates are composed of a chemically active, transition-metal ...
    • Characterization and Quantification of the Role of Coherence in Ultrafast Quantum Biological Experiments Using Quantum Master Equations, Atomistic Simulations, and Quantum Process Tomography 

      Rebentrost, Frank Patrick; Shim, Sangwoo; Yuen-Zhou, Joel; Aspuru-Guzik, Alán (Elsevier, 2011)
      Long-lived electronic coherences in various photosynthetic complexes at cryogenic and room temperature have generated vigorous efforts both in theory and experiment to understand their origins and explore their potential ...
    • Charge Tunneling along Short Oligoglycine Chains 

      Baghbanzadeh, Mostafa; Bowers, Carleen Morris; Rappoport, Dmitrij; Zaba, Tomasz; Gonidec, Mathieu; Al-Sayah, Mohammad; Cyganik, Piotr; Aspuru-Guzik, Alan; Whitesides, George McClelland (Wiley-Blackwell, 2015)
      This work examines charge transport (CT) through self-assembled monolayers (SAMs) of oligoglycines having an N-terminal cysteine group that anchors the molecule to a gold substrate, and demonstrate that CT is rapid (relative ...
    • Chemical basis of Trotter-Suzuki errors in quantum chemistry simulation 

      Babbush, Ryan; McClean, Jarrod Ryan; Wecker, Dave; Aspuru-Guzik, Alan; Wiebe, Nathan (American Physical Society (APS), 2015)
      Although the simulation of quantum chemistry is one of the most anticipated applications of quantum computing, the scaling of known upper bounds on the complexity of these algorithms is daunting. Prior work has bounded ...
    • Chromatic acclimation and population dynamics of green sulfur bacteria grown with spectrally tailored light 

      Saikin, Semion K.; Khin, Yadana; Huh, Joonsuk; Hannout, Moataz; Wang, Yaya; Zare, Farrokh; Aspuru-Guzik, Alán; Tang, Joseph Kuo-Hsiang (Nature Publishing Group, 2014)
      Living organisms have to adjust to their surrounding in order to survive in stressful conditions. We study this mechanism in one of most primitive creatures – photosynthetic green sulfur bacteria. These bacteria absorb ...
    • Clock quantum Monte Carlo technique: An imaginary-time method for real-time quantum dynamics 

      McClean, Jarrod Ryan; Aspuru-Guzik, Alan (American Physical Society (APS), 2015)
      In quantum information theory, there is an explicit mapping between general unitary dynamics and Hermitian ground-state eigenvalue problems known as the Feynman-Kitaev clock Hamiltonian. A prominent family of methods for ...
    • Coherent Dynamics of Mixed Frenkel and Charge-Transfer Excitons in Dinaphtho[2,3-b:2′3′-f]thieno[3,2-b]-thiophene Thin Films: The Importance of Hole Delocalization 

      Fujita, Takatoshi; Atahan-Evrenk, Sule; Sawaya, Nicolas Per Dane; Aspuru-Guzik, Alan (American Chemical Society (ACS), 2016)
      Charge-transfer states in organic semiconductors play crucial roles in processes such as singlet fission and exciton dissociation at donor/acceptor interfaces. Recently, a time-resolved spectroscopy study of dinaphtho[2, ...
    • Coherent Exciton Dynamics in Supramolecular Light-Harvesting Nanotubes Revealed by Ultrafast Quantum Process Tomography 

      Yuen-Zhou, Joel; Arias, Dylan H.; Eisele, Dorthe M.; Steiner, Colby P.; Krich, Jacob J.; Bawendi, Moungi G.; Nelson, Keith A.; Aspuru-Guzik, Alan (American Chemical Society (ACS), 2014)
      Long-lived exciton coherences have been recently observed in photosynthetic complexes via ultrafast spectroscopy, opening exciting possibilities for the study and design of coherent exciton transport. Yet, ambiguity in the ...
    • Communication: Exciton–phonon information flow in the energy transfer process of photosynthetic complexes 

      Rebentrost, Patrick; Aspuru-Guzik, Alan (AIP Publishing, 2011)
      Non-Markovian and nonequilibrium phonon effects are believed to be key ingredients in the energy transfer in photosynthetic complexes, especially in complexes which exhibit a regime of intermediate exciton–phonon coupling. ...
    • Compact wavefunctions from compressed imaginary time evolution 

      McClean, Jarrod Ryan; Aspuru-Guzik, Alan (Royal Society of Chemistry (RSC), 2015)
      Simulation of quantum systems promises to deliver physical and chemical predictions for the frontiers of technology. In this work, we introduce a general and efficient black box method for many-body quantum systems using ...
    • Complex Chemical Reaction Networks from Heuristics-Aided Quantum Chemistry 

      Rappoport, Dmitrij; Galvin, Cooper J.; Zubarev, Dmitry; Aspuru-Guzik, Alan (American Chemical Society (ACS), 2014)
      While structures and reactivities of many small molecules can be computed efficiently and accurately using quantum chemical methods, heuristic approaches remain essential for modeling complex structures and large-scale ...
    • Compressed Sensing for Chemistry 

      Sanders, Jacob N. (2016-05-05)
      Many chemical applications, from spectroscopy to quantum chemistry, involve measuring or computing a large amount of data, and then compressing this data to retain the most chemically-relevant information. In contrast, ...
    • Compressed Sensing for Multidimensional Spectroscopy Experiments 

      Sanders, Jacob Nathan; Saikin, Semion K.; Mostame, Sarah; Andrade, Xavier; Widom, Julia R.; Marcus, Andrew H.; Aspuru-Guzik, Alan (American Chemical Society, 2012)
      Compressed sensing is a processing method that significantly reduces the number of measurements needed to accurately resolve signals in many fields of science and engineering. We develop a two-dimensional variant of ...
    • Compressed Sensing for the Fast Computation of Matrices: Application to Molecular Vibrations 

      Sanders, Jacob Nathan; Andrade, Xavier; Aspuru-Guzik, Alan (American Chemical Society (ACS), 2015)
      This article presents a new method to compute matrices from numerical simulations based on the ideas of sparse sampling and compressed sensing. The method is useful for problems where the determination of the entries of a ...
    • Computational complexity in electronic structure 

      Whitfield, James; Love, Peter; Aspuru-Guzik, Alan (Royal Society of Chemistry, 2013)
      In quantum chemistry, the price paid by all known efficient model chemistries is either the truncation of the Hilbert space or uncontrolled approximations. Theoretical computer science suggests that these restrictions are ...
    • Computational Complexity of Time-Dependent Density Functional Theory 

      Whitfield, J; Yung, M-H; Tempel, David Gabriel; Boixo, S; Aspuru-Guzik, Alan (IOP Publishing, 2014)
      Time-dependent density functional theory (TDDFT) is rapidly emerging as a premier method for solving dynamical many-body problems in physics and chemistry. The mathematical foundations of TDDFT are established through the ...
    • Computational design of molecules for an all-quinone redox flow battery 

      Er, Suleyman; Suh, Changwon; Marshak, Michael; Aspuru-Guzik, Alan (Royal Society of Chemistry (RSC), 2015)
      Inspired by the electron transfer properties of quinones in biological systems, we recently showed that quinones are also very promising electroactive materials for stationary energy storage applications. Due to the ...
    • Confined Organization of Fullerene Units Along High Polymer Chains 

      Fang, Lei; Liu, Peng; Sveinbjornsson, Benjamin R.; Atahan-Evrenk, Sule; Vandewal, Koen; Osuna, Sílvia; Jiménez-Osés, Gonzalo; Shrestha, Supriya; Giri, Gaurav; Wei, Peng; Salleo, Alberto; Aspuru-Guzik, Alan; Grubbs, Robert H.; Houk, K. N.; Bao, Zhenan (Royal Society of Chemistry (RSC), 2013)
      Conductive fullerene \((C_{60})\) units were designed to be arranged in one dimensional close contact by locally organizing them with covalent bonds in a spatially constrained manner. Combined molecular dynamics and quantum ...