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1

Quantum computational chemistry

McArdle, Sam, Endo, Suguru, Aspuru-Guzik, AlÃ¡n, Benjamin, Simon C., Yuan, Xiao

Journal:

Review of Modern Physics

Year:

2020

Language:

english

File:

PDF, 1.74 MB

english, 2020

2

Environment-assisted quantum walks in photosynthetic energy transfer

Mohseni, Masoud, Rebentrost, Patrick, Lloyd, Seth, Aspuru-Guzik, Alán

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 764 KB

english, 2008

3

Reply to âAssessing the impact of generative AI on medicinal chemistryâ

Zhavoronkov, Alex, Aspuru-Guzik, AlÃ¡n

Journal:

Nature Biotechnology

Year:

2020

Language:

english

File:

PDF, 678 KB

english, 2020

4

Role of Quantum Coherence and Environmental Fluctuations in Chromophoric Energy Transport

Rebentrost, Patrick, Mohseni, Masoud, Aspuru-Guzik, Alán

Journal:

Journal of Physical Chemistry B

Year:

2009

Language:

english

File:

PDF, 257 KB

english, 2009

5

The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid

Hachmann, Johannes, Olivares-Amaya, Roberto, Atahan-Evrenk, Sule, Amador-Bedolla, Carlos, Sánchez-Carrera, Roel S., Gold-Parker, Aryeh, Vogt, Leslie, Brockway, Anna M., Aspuru-Guzik, Alán

Journal:

The Journal of Physical Chemistry Letters

Year:

2011

Language:

english

File:

PDF, 4.72 MB

english, 2011

6

Path integral Monte Carlo with importance sampling for excitons interacting with an arbitrary phonon bath

Shim, Sangwoo, Aspuru-Guzik, Alán

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 754 KB

english, 2012

7

Quantum Coherences as a Thermodynamic Potential

RodrÃguez-Rosario, CÃ©sar A., Frauenheim, Thomas, Aspuru-Guzik, AlÃ¡n

Journal:

Open Systems & Information Dynamics

Year:

2019

Language:

english

File:

PDF, 1.14 MB

english, 2019

8

ChemOS: An orchestration software to democratize autonomous discovery

Roch, LoÃ¯c M., HÃ¤se, Florian, Kreisbeck, Christoph, Tamayo-Mendoza, Teresa, Yunker, Lars P. E., Hein, Jason E., Aspuru-Guzik, AlÃ¡n, Hu, Jianjun

Journal:

Year:

2020

File:

PDF, 2.20 MB

2020

9

From Absorption Spectra to Charge Transfer in Nanoaggregates of Oligomers with Machine Learning

Roch, LoÃ¯c M., Saikin, Semion K., HÃ¤se, Florian, Friederich, Pascal, Goldsmith, Randall H., LeÃ³n, Salvador, Aspuru-Guzik, AlÃ¡n

Journal:

Year:

2020

File:

PDF, 7.18 MB

2020

10

Bioinspiration in light harvesting and catalysis

Proppe, Andrew H., Li, Yuguang C., Aspuru-Guzik, AlÃ¡n, Berlinguette, Curtis P., Chang, Christopher J., Cogdell, Richard, Doyle, Abigail G., Flick, Johannes, Gabor, Nathaniel M., van Grondelle, Rienk,

Journal:

Nature Reviews Materials

Year:

2020

File:

PDF, 2.51 MB

2020

11

Optically Induced Molecular Logic Operations

Bi, Hai, Lobet, MichaÃ«l, Saikin, Semion K., Li, Yang, Huo, Chanyuan, Jian, Jiahuang, Wu, Xiaohong, Reichert, Joachim, Aspuru-Guzik, AlÃ¡n, Mazur, Eric

Journal:

Year:

2020

File:

PDF, 5.27 MB

2020

12

Exciton transport in thin-film cyanine dye J-aggregates

Valleau, Stéphanie, Saikin, Semion K., Yung, Man-Hong, Guzik, Alán Aspuru

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.06 MB

english, 2012

13

Nonradiative lifetimes in intermediate band photovoltaics—Absence of lifetime recovery

Krich, Jacob J., Halperin, Bertrand I., Aspuru-Guzik, Alán

Journal:

Journal of Applied Physics

Year:

2012

Language:

english

File:

PDF, 968 KB

english, 2012

14

Anion Stabilization in Electrostatic Environments

Olivares-Amaya, Roberto, Stopa, Michael, Andrade, Xavier, Watson, Mark A., Aspuru-Guzik, Alán

Journal:

The Journal of Physical Chemistry Letters

Year:

2011

Language:

english

File:

PDF, 2.08 MB

english, 2011

15

Failure of Conventional Density Functionals for the Prediction of Molecular Crystal Polymorphism: A Quantum Monte Carlo Study

Hongo, Kenta, Watson, Mark A., Sánchez-Carrera, Roel S., Iitaka, Toshiaki, Aspuru-Guzik, Alán

Journal:

The Journal of Physical Chemistry Letters

Year:

2010

Language:

english

File:

PDF, 1.82 MB

english, 2010

16

Förster Coupling in Nanoparticle Excitonic Circuits

Rebentrost, Patrick, Stopa, Michael, Aspuru-Guzik, Alán

Journal:

Year:

2010

Language:

english

File:

PDF, 1.36 MB

english, 2010

17

Electronic structure calculations in arbitrary electrostatic environments

Watson, Mark A., Rappoport, Dmitrij, Lee, Elizabeth M. Y., Olivares-Amaya, Roberto, Aspuru-Guzik, Alán

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 727 KB

english, 2012

18

Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units and a Mixed Precision Matrix Multiplication Library

Olivares-Amaya, Roberto, Watson, Mark A., Edgar, Richard G., Vogt, Leslie, Shao, Yihan, Aspuru-Guzik, Alán

Journal:

Journal of Chemical Theory and Computation

Year:

2010

Language:

english

File:

PDF, 1.14 MB

english, 2010

19

Modified Scaled Hierarchical Equation of Motion Approach for the Study of Quantum Coherence in Photosynthetic Complexes

Zhu, Jing, Kais, Sabre, Rebentrost, Patrick, Aspuru-Guzik, Alán

Journal:

Journal of Physical Chemistry B

Year:

2011

Language:

english

File:

PDF, 3.63 MB

english, 2011

20

Book Review of Reviews in Computational Chemistry, Volume 25 Reviews in Computational Chemistry, Volume 25 . Edited by Kenny B. Lipkowitz (Howard University, Washington, D.C.), Thomas R. Cundari (University of North Texas, Denton), and Donald B. Boyd , Editor Emeritus (Indiana University−Purdue University, Indianapolis) . J. Wiley & Sons, Inc : Hoboken, NJ . 2007 . xxx + 418 pp. $180.00. ISBN 978-0-470-17998-7 .

Aspuru-Guzik, Alán

Journal:

Journal of the American Chemical Society

Year:

2008

Language:

english

File:

PDF, 75 KB

english, 2008

21

Quantum algorithm for molecular properties and geometry optimization

Kassal, Ivan, Aspuru-Guzik, Alán

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 378 KB

english, 2009

22

Parametric hierarchical matrix approach for the wideband optical response of large-scale molecular aggregates

Ansari-Oghol-Beig, Davood, Rostami, Masoud, Chernobrovkina, Ekaterina, Saikin, Semion K., Valleau, Stéphanie, Mosallaei, Hossein, Aspuru-Guzik, Alán

Journal:

Journal of Applied Physics

Year:

2013

Language:

english

File:

PDF, 2.77 MB

english, 2013

23

Non-Markovian quantum jumps in excitonic energy transfer

Rebentrost, Patrick, Chakraborty, Rupak, Aspuru-Guzik, Alán

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 528 KB

english, 2009

24

Communication: Exciton–phonon information flow in the energy transfer process of photosynthetic complexes

Rebentrost, Patrick, Aspuru-Guzik, Alán

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 471 KB

english, 2011

25

Separation of Electromagnetic and Chemical Contributions to Surface-Enhanced Raman Spectra on Nanoengineered Plasmonic Substrates

Saikin, Semion K., Chu, Yizhuo, Rappoport, Dmitrij, Crozier, Kenneth B., Aspuru-Guzik, Alán

Journal:

The Journal of Physical Chemistry Letters

Year:

2010

Language:

english

File:

PDF, 2.07 MB

english, 2010

26

Theoretical Characterization of the Air-Stable, High-Mobility Dinaphtho[2,3- b :2′3′- f ]thieno[3,2- b ]-thiophene Organic Semiconductor

Sánchez-Carrera, Roel S., Atahan, Sule, Schrier, Joshua, Aspuru-Guzik, Alán

Journal:

The Journal of Physical Chemistry C

Year:

2010

Language:

english

File:

PDF, 2.15 MB

english, 2010

27

Simplified Sum-Over-States Approach for Predicting Resonance Raman Spectra. Application to Nucleic Acid Bases

Rappoport, Dmitrij, Shim, Sangwoo, Aspuru-Guzik, Alán

Journal:

The Journal of Physical Chemistry Letters

Year:

2011

Language:

english

File:

PDF, 1.76 MB

english, 2011

28

Modeling Coherent Anti-Stokes Raman Scattering with Time-Dependent Density Functional Theory: Vacuum and Surface Enhancement.

Parkhill, John A., Rappoport, Dmitrij, Aspuru-Guzik, Alán

Journal:

The Journal of Physical Chemistry Letters

Year:

2011

Language:

english

File:

PDF, 1.45 MB

english, 2011

29

Soft pseudopotentials for efficient quantum Monte Carlo calculations: From Be to Ne and Al to Ar

Ovcharenko, Ivan, Aspuru-Guzik, Alán, Lester, William A.

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 281 KB

english, 2001

30

Quantum Monte Carlo for electronic excitations of free-base porphyrin

Aspuru-Guzik, Alán, El Akramine, Ouafae, Grossman, Jeffrey C., Lester, William A.

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 257 KB

english, 2004

31

Multipartite quantum entanglement evolution in photosynthetic complexes

Zhu, Jing, Kais, Sabre, Aspuru-Guzik, Alán, Rodriques, Sam, Brock, Ben, Love, Peter J.

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 4.24 MB

english, 2012

32

Reagents for electrophilic amination: A quantum Monte Carlo study

Amador-Bedolla, Carlos, Salomón-Ferrer, Romelia, Lester, William A., Vázquez-Martínez, José Alfredo, Aspuru-Guzik, Alán

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 512 KB

english, 2007

33

On the alternatives for bath correlators and spectral densities from mixed quantum-classical simulations

Valleau, Stéphanie, Eisfeld, Alexander, Aspuru-Guzik, Alán

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.03 MB

english, 2012

34

Multiple coherent states for first-principles semiclassical initial value representation molecular dynamics

Ceotto, Michele, Atahan, Sule, Tantardini, Gian Franco, Aspuru-Guzik, Alán

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 247 KB

english, 2009

35

Time-dependent density functional theory of open quantum systems in the linear-response regime

Tempel, David G., Watson, Mark A., Olivares-Amaya, Roberto, Aspuru-Guzik, Alán

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 412 KB

english, 2011

36

Quantum process tomography of excitonic dimers from two-dimensional electronic spectroscopy. I. General theory and application to homodimers

Yuen-Zhou, Joel, Aspuru-Guzik, Alán

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.14 MB

english, 2011

37

[AIP THE MONTE CARLO METHOD IN THE PHYSICAL SCIENCES: Celebrating the 50th Anniversary of the Metropolis Algorithm - Los Alamos, New Mexico (USA) (9-11 June 2003)] AIP Conference Proceedings - Fermion Monte Carlo Study of the Beryllium Atom

Aspuru-Guzik, Alán

Year:

2003

Language:

english

File:

PDF, 255 KB

english, 2003

38

Preparation of many-body states for quantum simulation

Ward, Nicholas J., Kassal, Ivan, Aspuru-Guzik, Alán

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 543 KB

english, 2009

39

Fighting the curse of dimensionality in first-principles semiclassical calculations: Non-local reference states for large number of dimensions

Ceotto, Michele, Tantardini, Gian Franco, Aspuru-Guzik, Alán

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 783 KB

english, 2011

40

Team-Based Learning for Scientific Computing and Automated Experimentation: Visualization of Colored Reactions

Vargas, Santiago, Zamirpour, Siavash, Menon, Shreya, Rothman, Arielle, HÃ¤se, Florian, Tamayo-Mendoza, Teresa, Romero, Jonathan, Sim, Sukin, Menke, Tim, Aspuru-Guzik, AlÃ¡n

Journal:

Journal of Chemical Education

Year:

2020

File:

PDF, 1.14 MB

2020

41

Revealing High Na-Content P2-Type Layered Oxides for Advanced Sodium-Ion Cathodes

Zhao, Chenglong, Yao, Zhenpeng, Wang, Qidi, Li, Haifeng, Wang, Jianlin, Liu, Ming, Ganapathy, Swapna, Lu, Yaxiang, Cabana, Jordi, Li, Baohua, Bai, Xuedong, Aspuru-Guzik, AlÃ¡n, Wagemaker, Marnix, Chen

Journal:

Journal of the American Chemical Society

Year:

2020

File:

PDF, 6.47 MB

2020

42

Machine learning dihydrogen activation in the chemical space surrounding Vaska's complex

Friederich, Pascal, dos Passos Gomes, Gabriel, De Bin, Riccardo, Aspuru-Guzik, AlÃ¡n, Balcells, David

Journal:

Chemical Science

Year:

2020

File:

PDF, 3.94 MB

2020

43

Materials Acceleration Platforms: on the way to autonomous experimentation

Flores-Leonar, Martha M., MejÃa-Mendoza, Luis M., Aguilar-Granda, AndrÃ©s, Sanchez-Lengeling, Benjamin, Tribukait, Hermann, Amador-Bedolla, Carlos, Aspuru-Guzik, AlÃ¡n

Journal:

Current Opinion in Green and Sustainable Chemistry

Year:

2020

File:

PDF, 4.02 MB

2020

44

Boramidine: a Versatile Structural Motif for the Design of Fluorescent Heterocycles

Lebedev, Yury N., Apte, Chirag, Cheng, Susan, Lavigne, Cyrille, Lough, Alan, Seferos, Dwight S., Aspuru-Guzik, AlÃ¡n, Yudin, Andrei K

Journal:

Journal of the American Chemical Society

Year:

2020

File:

PDF, 453 KB

2020

45

Machine learning for analysing ab initio molecular dynamics simulations

HÃ¤se, Florian, GalvÃ¡n, Ignacio Fdez., Aspuru-Guzik, AlÃ¡n, Lindh, Roland, Vacher, Morgane

Journal:

Journal of Physics Conference Series

Year:

2020

File:

PDF, 892 KB

2020

46

Resource-efficient digital quantum simulation of d-level systems for photonic, vibrational, and spin-s Hamiltonians

Sawaya, Nicolas P. D., Menke, Tim, Kyaw, Thi Ha, Johri, Sonika, Aspuru-Guzik, AlÃ¡n, Guerreschi, Gian Giacomo

Journal:

npj Quantum Information

Year:

2020

File:

PDF, 2.36 MB

2020

47

Effect of Molecular Structure of Quinones and Carbon Electrode Surfaces on the Interfacial Electron Transfer Process

Sedenho, Graziela C., De Porcellinis, Diana, Jing, Yan, Kerr, Emily, Mejia-Mendoza, Luis Martin, Vazquez-Mayagoitia, Ãlvaro, Aspuru-Guzik, AlÃ¡n, Gordon, Roy G., Crespilho, Frank N., Aziz, Michael J.

Journal:

ACS Applied Energy Materials

Year:

2020

File:

PDF, 4.00 MB

2020

48

Interface chemistry of an amide electrolyte for highly reversible lithium metal batteries

Wang, Qidi, Yao, Zhenpeng, Zhao, Chenglong, Verhallen, Tomas, Tabor, Daniel P., Liu, Ming, Ooms, Frans, Kang, Feiyu, Aspuru-Guzik, AlÃ¡n, Hu, Yong-Sheng, Wagemaker, Marnix, Li, Baohua

Journal:

Nature Communications

Year:

2020

File:

PDF, 2.46 MB

2020

49

Designing and understanding light-harvesting devices with machine learning

HÃ¤se, Florian, Roch, LoÃ¯c M., Friederich, Pascal, Aspuru-Guzik, AlÃ¡n

Journal:

Nature Communications

Year:

2020

File:

PDF, 3.44 MB

2020