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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

Simulated Quantum Computation of Molecular Energies

Aspuru-Guzik, A.

Journal:

Year:

2005

Language:

english

File:

PDF, 390 KB

english, 2005

3

Potential of quantum computing for drug discovery

Cao, Yudong, Fontalvo, Jhonathan Romero, Aspuru-Guzik, Alan

Journal:

IBM Journal of Research and Development

Year:

2018

Language:

english

File:

PDF, 509 KB

english, 2018

4

The theory of variational hybrid quantum-classical algorithms

McClean, Jarrod R, Romero, Jonathan, Babbush, Ryan, Aspuru-Guzik, Alán

Journal:

New Journal of Physics

Year:

2016

Language:

english

File:

PDF, 1.42 MB

english, 2016

5

Quantum Simulation of Helium Hydride Cation in a Solid-State Spin Register

Wang, Ya, Dolde, Florian, Biamonte, Jacob, Babbush, Ryan, Bergholm, Ville, Yang, Sen, Jakobi, Ingmar, Neumann, Philipp, Aspuru-Guzik, Alán, Whitfield, James D., Wrachtrup, Jörg

Journal:

Year:

2015

Language:

english

File:

PDF, 953 KB

english, 2015

6

Inverse molecular design using machine learning: Generative models for matter engineering

Sanchez-Lengeling, Benjamin, Aspuru-Guzik, Alán

Journal:

Year:

2018

Language:

english

File:

PDF, 870 KB

english, 2018

7

Autonomous Molecular Design: Then and Now

Dimitrov, Tanja, Kreisbeck, Christoph, Becker, Jill S., Aspuru-Guzik, Alán, Saikin, Semion K.

Journal:

ACS Applied Materials & Interfaces

Year:

2019

Language:

english

File:

PDF, 6.31 MB

english, 2019

8

A machine learning workflow for molecular analysis: application to melting points

Sivaraman, Ganesh, Jackson, Nicholas, Sanchez-Lengeling, Benjamin, Vasquez-Mayagoitia, Alvaro, Aspuru-Guzik, Alan, Vishwanath, Venkatram, de Pablo, Juan

Journal:

Machine Learning: Science and Technology

Year:

2020

File:

PDF, 3.34 MB

2020

9

Photonic quantum simulators

Aspuru-Guzik, Alán, Walther, Philip

Journal:

Year:

2012

Language:

english

File:

PDF, 751 KB

english, 2012

10

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

11

Simulating Chemistry Using Quantum Computers

Kassal, Ivan, Whitfield, James D., Perdomo-Ortiz, Alejandro, Yung, Man-Hong, Aspuru-Guzik, Alán

Journal:

Annual Review of Physical Chemistry

Year:

2011

Language:

english

File:

PDF, 882 KB

english, 2011

12

A variational eigenvalue solver on a photonic quantum processor

Peruzzo, Alberto, McClean, Jarrod, Shadbolt, Peter, Yung, Man-Hong, Zhou, Xiao-Qi, Love, Peter J., Aspuru-Guzik, Alán, O’Brien, Jeremy L.

Journal:

Nature Communications

Year:

2014

Language:

english

File:

PDF, 595 KB

english, 2014

13

Simulation of electronic structure Hamiltonians using quantum computers

Whitfield, James D., Biamonte, Jacob, Aspuru-Guzik, Alán

Journal:

Molecular Physics

Year:

2011

Language:

english

File:

PDF, 563 KB

english, 2011

14

From transistor to trapped-ion computers for quantum chemistry

Yung, M.-H., Casanova, J., Mezzacapo, A., McClean, J., Lamata, L., Aspuru-Guzik, A., Solano, E.

Journal:

Scientific Reports

Year:

2014

Language:

english

File:

PDF, 587 KB

english, 2014

15

Using coherence to enhance function in chemical and biophysical systems

Scholes, Gregory D., Fleming, Graham R., Chen, Lin X., Aspuru-Guzik, Alán, Buchleitner, Andreas, Coker, David F., Engel, Gregory S., van Grondelle, Rienk, Ishizaki, Akihito, Jonas, David M., Lundeen,

Journal:

Year:

2017

Language:

english

File:

PDF, 5.31 MB

english, 2017

16

ChemOS: Orchestrating autonomous experimentation

Roch, Loïc M., Häse, Florian, Kreisbeck, Christoph, Tamayo-Mendoza, Teresa, Yunker, Lars P. E., Hein, Jason E., Aspuru-Guzik, Alán

Journal:

Science Robotics

Year:

2018

Language:

english

File:

PDF, 171 KB

english, 2018

17

When robotics met fluidics

Zhong, Junjie, Riordon, Jason, Wu, Tony C., Edwards, Harrison, Wheeler, Aaron R., Pardee, Keith, Aspuru-Guzik, Alán, Sinton, David

Journal:

Year:

2020

Language:

english

File:

PDF, 2.94 MB

english, 2020

18

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

19

A metal-free organic–inorganic aqueous flow battery

Huskinson, Brian, Marshak, Michael P., Suh, Changwon, Er, Süleyman, Gerhardt, Michael R., Galvin, Cooper J., Chen, Xudong, Aspuru-Guzik, Alán, Gordon, Roy G., Aziz, Michael J.

Journal:

Year:

2014

Language:

english

File:

PDF, 1.07 MB

english, 2014

20

Understanding Polymorphism in Organic Semiconductor Thin Films through Nanoconfinement

Diao, Ying, Lenn, Kristina M., Lee, Wen-Ya, Blood-Forsythe, Martin A., Xu, Jie, Mao, Yisha, Kim, Yeongin, Reinspach, Julia A., Park, Steve, Aspuru-Guzik, Alán, Xue, Gi, Clancy, Paulette, Bao, Zhenan,

Journal:

Journal of the American Chemical Society

Year:

2014

Language:

english

File:

PDF, 5.58 MB

english, 2014

21

[Topics in Current Chemistry] Prediction and Calculation of Crystal Structures Volume 345 || General Computational Algorithms for Ab Initio Crystal Structure Prediction for Organic Molecules

Atahan-Evrenk, Sule, Aspuru-Guzik, Alan

Year:

2014

Language:

english

File:

PDF, 1.07 MB

english, 2014

22

Boson sampling for molecular vibronic spectra

Huh, Joonsuk, Guerreschi, Gian Giacomo, Peropadre, Borja, McClean, Jarrod R., Aspuru-Guzik, Alán

Journal:

Nature Photonics

Year:

2015

Language:

english

File:

PDF, 3.16 MB

english, 2015

23

La biología cuántica ¿un nuevo campo de la química?

Amador-Bedolla, Carlos, Aspuru-Guzik, Alán

Journal:

Educación Química

Year:

2011

File:

PDF, 177 KB

2011

24

Use machine learning to find energy materials

De Luna, Phil, Wei, Jennifer, Bengio, Yoshua, Aspuru-Guzik, Alán, Sargent, Edward

Journal:

Year:

2017

Language:

english

File:

PDF, 2.35 MB

english, 2017

25

Quantum Chemistry Calculations on a Trapped-Ion Quantum Simulator

Hempel, Cornelius, Maier, Christine, Romero, Jonathan, McClean, Jarrod, Monz, Thomas, Shen, Heng, Jurcevic, Petar, Lanyon, Ben P., Love, Peter, Babbush, Ryan, Aspuru-Guzik, Alán, Blatt, Rainer, Roos,

Journal:

Physical Review X

Year:

2018

Language:

english

File:

PDF, 1.72 MB

english, 2018

26

Inverse Design of Solid-State Materials via a Continuous Representation

Noh, Juhwan, Kim, Jaehoon, Stein, Helge S., Sanchez-Lengeling, Benjamin, Gregoire, John M., Aspuru-Guzik, Alan, Jung, Yousung

Journal:

Year:

2019

Language:

english

File:

PDF, 2.98 MB

english, 2019

27

Generative Adversarial Networks for Crystal Structure Prediction

Kim, Sungwon, Noh, Juhwan, Gu, Geun Ho, Aspuru-Guzik, Alan, Jung, Yousung

Journal:

ACS Central Science

Year:

2020

File:

PDF, 1.48 MB

2020

28

Relaxation and dephasing in open quantum systems time-dependent density functional theory: Properties of exact functionals from an exactly-solvable model system

David G. Tempel, Alán Aspuru-Guzik

Journal:

Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.76 MB

english, 2011

29

Construction of model Hamiltonians for adiabatic quantum computation and its application to finding low-energy conformations of lattice protein models

Perdomo, Alejandro, Truncik, Colin, Tubert-Brohman, Ivan, Rose, Geordie, Aspuru-Guzik, Alán

Journal:

Physical Review A

Year:

2008

Language:

english

File:

PDF, 928 KB

english, 2008

30

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

31

Accelerated computational discovery of high-performance materials for organic photovoltaics by means of cheminformatics

Olivares-Amaya, Roberto, Amador-Bedolla, Carlos, Hachmann, Johannes, Atahan-Evrenk, Sule, Sánchez-Carrera, Roel S., Vogt, Leslie, Aspuru-Guzik, Alán

Journal:

Energy & Environmental Science

Year:

2011

Language:

english

File:

PDF, 435 KB

english, 2011

32

Remarks on time-dependent [current]-density functional theory for open quantum systems

Yuen-Zhou, Joel, Aspuru-Guzik, Alán

Journal:

Physical Chemistry Chemical Physics

Year:

2013

Language:

english

File:

PDF, 1.40 MB

english, 2013

33

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

34

Environment-assisted quantum transport

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

Journal:

New Journal of Physics

Year:

2009

Language:

english

File:

PDF, 1.01 MB

english, 2009

35

Electromagnetic Study of the Chlorosome Antenna Complex of Chlorobium tepidum

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

Journal:

Year:

2014

Language:

english

File:

PDF, 5.42 MB

english, 2014

36

High Electrical Conductivity in Ni 3 (2,3,6,7,10,11-hexaiminotriphenylene) 2 , a Semiconducting Metal–Organic Graphene Analogue

Sheberla, Dennis, Sun, Lei, Blood-Forsythe, Martin A., Er, Süleyman, Wade, Casey R., Brozek, Carl K., Aspuru-Guzik, Alán, Dincă, Mircea

Journal:

Journal of the American Chemical Society

Year:

2014

Language:

english

File:

PDF, 325 KB

english, 2014

37

[Topics in Current Chemistry] Prediction and Calculation of Crystal Structures Volume 345 ||

Atahan-Evrenk, Sule, Aspuru-Guzik, Alan

Year:

2014

Language:

english

File:

PDF, 8.04 MB

english, 2014

38

Tuning charge transport in solution-sheared organic semiconductors using lattice strain

Giri, Gaurav, Verploegen, Eric, Mannsfeld, Stefan C. B., Atahan-Evrenk, Sule, Kim, Do Hwan, Lee, Sang Yoon, Becerril, Hector A., Aspuru-Guzik, Alán, Toney, Michael F., Bao, Zhenan

Journal:

Year:

2011

Language:

english

File:

PDF, 1.16 MB

english, 2011

39

[Topics in Current Chemistry] Prediction and Calculation of Crystal Structures Volume 345 || Dispersion Corrected Hartree–Fock and Density Functional Theory for Organic Crystal Structure Prediction

Atahan-Evrenk, Sule, Aspuru-Guzik, Alan

Year:

2014

Language:

english

File:

PDF, 563 KB

english, 2014

40

Computational design of molecules for an all-quinone redox flow battery

Er, Süleyman, Suh, Changwon, Marshak, Michael P., Aspuru-Guzik, Alán

Journal:

Chemical Science

Year:

2015

Language:

english

File:

PDF, 4.57 MB

english, 2015

41

Quantum simulator of an open quantum system using superconducting qubits: exciton transport in photosynthetic complexes

Mostame, Sarah, Rebentrost, Patrick, Eisfeld, Alexander, Kerman, Andrew J, Tsomokos, Dimitris I, Aspuru-Guzik, Alán

Journal:

New Journal of Physics

Year:

2012

Language:

english

File:

PDF, 3.50 MB

english, 2012

42

Faster quantum chemistry simulation on fault-tolerant quantum computers

Cody Jones, N, Whitfield, James D, McMahon, Peter L, Yung, Man-Hong, Meter, Rodney Van, Aspuru-Guzik, Alán, Yamamoto, Yoshihisa

Journal:

New Journal of Physics

Year:

2012

Language:

english

File:

PDF, 755 KB

english, 2012

43

Linear-algebraic bath transformation for simulating complex open quantum systems

Huh, Joonsuk, Mostame, Sarah, Fujita, Takatoshi, Yung, Man-Hong, Aspuru-Guzik, Alán

Journal:

New Journal of Physics

Year:

2014

Language:

english

File:

PDF, 755 KB

english, 2014

44

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

45

Machine Learning Exciton Dynamics

Häse, Florian, Valleau, Stephanie, Pyzer-Knapp, Edward Oliver, Aspuru-Guzik, Alan

Journal:

Chemical Science

Year:

2016

Language:

english

File:

PDF, 4.69 MB

english, 2016

46

Anthraquinone Derivatives in Aqueous Flow Batteries

Gerhardt, Michael R., Tong, Liuchuan, Gómez-Bombarelli, Rafael, Chen, Qing, Marshak, Michael P., Galvin, Cooper J., Aspuru-Guzik, Alán, Gordon, Roy G., Aziz, Michael J.

Journal:

Advanced Energy Materials

Year:

2017

Language:

english

File:

PDF, 328 KB

english, 2017

47

Quantum Simulation of Electronic Structure with Linear Depth and Connectivity

Kivlichan, Ian D., McClean, Jarrod, Wiebe, Nathan, Gidney, Craig, Aspuru-Guzik, Alán, Chan, Garnet Kin-Lic, Babbush, Ryan

Journal:

Physical Review Letters

Year:

2018

Language:

english

File:

PDF, 236 KB

english, 2018

48

Single-Atom Heat Machines Enabled by Energy Quantization

Gelbwaser-Klimovsky, David, Bylinskii, Alexei, Gangloff, Dorian, Islam, Rajibul, Aspuru-Guzik, Alán, Vuletic, Vladan

Journal:

Physical Review Letters

Year:

2018

Language:

english

File:

PDF, 746 KB

english, 2018

49

Reinforced Adversarial Neural Computer for De Novo Molecular Design

Putin, Evgeny, Asadulaev, Arip, Ivanenkov, Yan, Aladinskiy, Vladimir, Sánchez-Lengeling, Benjamin, Aspuru-Guzik, Alán, Zhavoronkov, Alex

Journal:

Journal of Chemical Information and Modeling

Year:

2018

Language:

english

File:

PDF, 8.15 MB

english, 2018

50

Discovery of Calcium-Metal Alloy Anodes for Reversible Ca-Ion Batteries

Yao, Zhenpeng, Hegde, Vinay I., Aspuru-Guzik, Alán, Wolverton, Chris

Journal:

Advanced Energy Materials

Year:

2019

Language:

english

File:

PDF, 1.05 MB

english, 2019