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Items: 13

1.

Closed-loop discovery platform integration is needed for artificial intelligence to make an impact in drug discovery.

Saikin SK, Kreisbeck C, Sheberla D, Becker JS, A AG.

Expert Opin Drug Discov. 2018 Nov 29:1-4. doi: 10.1080/17460441.2019.1546690. [Epub ahead of print] No abstract available.

PMID:
30488727
2.

Phoenics: A Bayesian Optimizer for Chemistry.

Häse F, Roch LM, Kreisbeck C, Aspuru-Guzik A.

ACS Cent Sci. 2018 Sep 26;4(9):1134-1145. doi: 10.1021/acscentsci.8b00307. Epub 2018 Aug 24.

3.

Automatic Differentiation in Quantum Chemistry with Applications to Fully Variational Hartree-Fock.

Tamayo-Mendoza T, Kreisbeck C, Lindh R, Aspuru-Guzik A.

ACS Cent Sci. 2018 May 23;4(5):559-566. doi: 10.1021/acscentsci.7b00586. Epub 2018 May 9.

4.

Mechanistic Regimes of Vibronic Transport in a Heterodimer and the Design Principle of Incoherent Vibronic Transport in Phycobiliproteins.

Bennett DIG, Malý P, Kreisbeck C, van Grondelle R, Aspuru-Guzik A.

J Phys Chem Lett. 2018 May 17;9(10):2665-2670. doi: 10.1021/acs.jpclett.8b00844. Epub 2018 May 7.

PMID:
29683676
5.

Machine learning for quantum dynamics: deep learning of excitation energy transfer properties.

Häse F, Kreisbeck C, Aspuru-Guzik A.

Chem Sci. 2017 Dec 1;8(12):8419-8426. doi: 10.1039/c7sc03542j. Epub 2017 Oct 23.

6.

Local protein solvation drives direct down-conversion in phycobiliprotein PC645 via incoherent vibronic transport.

Blau SM, Bennett DIG, Kreisbeck C, Scholes GD, Aspuru-Guzik A.

Proc Natl Acad Sci U S A. 2018 Apr 10;115(15):E3342-E3350. doi: 10.1073/pnas.1800370115. Epub 2018 Mar 27.

7.

Absence of Selection for Quantum Coherence in the Fenna-Matthews-Olson Complex: A Combined Evolutionary and Excitonic Study.

Valleau S, Studer RA, Häse F, Kreisbeck C, Saer RG, Blankenship RE, Shakhnovich EI, Aspuru-Guzik A.

ACS Cent Sci. 2017 Oct 25;3(10):1086-1095. doi: 10.1021/acscentsci.7b00269. Epub 2017 Aug 30.

8.

Time-dependent wave packet simulations of transport through Aharanov-Bohm rings with an embedded quantum dot.

Kreisbeck C, Kramer T, Molina RA.

J Phys Condens Matter. 2017 Apr 20;29(15):155301. doi: 10.1088/1361-648X/aa605d. Epub 2017 Feb 14.

PMID:
28195564
9.

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

Kreisbeck C, Aspuru-Guzik A.

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

10.

Exact stochastic unraveling of an optical coherence dynamics by cumulant expansion.

Olšina J, Kramer T, Kreisbeck C, Mančal T.

J Chem Phys. 2014 Oct 28;141(16):164109. doi: 10.1063/1.4898354.

PMID:
25362274
11.

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

Kreisbeck C, Kramer T, Aspuru-Guzik A.

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

PMID:
26588548
12.

Disentangling electronic and vibronic coherences in two-dimensional echo spectra.

Kreisbeck C, Kramer T, Aspuru-Guzik A.

J Phys Chem B. 2013 Aug 15;117(32):9380-5. doi: 10.1021/jp405421d. Epub 2013 Aug 2.

PMID:
23879880
13.

High-Performance Solution of Hierarchical Equations of Motion for Studying Energy Transfer in Light-Harvesting Complexes.

Kreisbeck C, Kramer T, Rodríguez M, Hein B.

J Chem Theory Comput. 2011 Jul 12;7(7):2166-74. doi: 10.1021/ct200126d. Epub 2011 Jun 9.

PMID:
26606486

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