Alán Aspuru–Guzik: search on Z-Library

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1

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

2

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

3

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

4

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

5

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

6

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

7

Photonic quantum simulators

Aspuru-Guzik, Alán, Walther, Philip

Journal:

Year:

2012

Language:

english

File:

PDF, 751 KB

english, 2012

8

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

9

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

10

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

11

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

12

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

13

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

14

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

15

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

16

[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

17

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

18

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

19

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

20

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

21

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

22

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

23

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

24

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

25

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

26

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

27

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

28

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

29

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

30

[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

31

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

32

[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

33

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

34

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

35

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

36

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

37

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

38

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

39

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

40

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

41

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

42

How machine learning can assist the interpretation of ab initio molecular dynamics simulations and conceptual understanding of chemistry

Häse, Florian, Fdez. Galván, Ignacio, Aspuru Guzik, Alan, Lindh, Roland, Vacher, Morgane

Journal:

Chemical Science

Year:

2019

Language:

english

File:

PDF, 3.74 MB

english, 2019

43

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

44

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

Jinich, Adrian, Sanchez-Lengeling, Benjamin, Ren, Haniu, Harman, Rebecca, Aspuru-Guzik, Alán

Journal:

ACS Central Science

Year:

2019

File:

PDF, 1.88 MB

2019

45

All Roads Lead to Rome: Sodiation of Different-stacked SnS2

Ma, Zhongtao, Yao, Zhenpeng, Cheng, Yingchun, Zhang, Xuyang, Guo, Bingkun, Lyu, Yingchun, Wang, Peng, Li, Qianqian, Wang, Hongtao, Nie, Anmin, Aspuru-Guzik, Alán

Journal:

Year:

2019

Language:

english

File:

PDF, 21.82 MB

english, 2019

46

All Roads Lead to Rome: Sodiation of Different-stacked SnS2

Ma, Zhongtao, Yao, Zhenpeng, Cheng, Yingchun, Zhang, Xuyang, Guo, Bingkun, Lyu, Yingchun, Wang, Peng, Li, Qianqian, Wang, Hongtao, Nie, Anmin, Aspuru-Guzik, Alán

Journal:

Year:

2019

File:

PDF, 21.82 MB

2019

47

The influence of sorbitol doping on aggregation and electronic properties of PEDOT:PSS: a theoretical study

Friederich, Pascal, Leon, Salvador, Perea Ospina, Jose Dario, Roch, Loic, Aspuru-Guzik, Alan

Journal:

Machine Learning: Science and Technology

Year:

2020

File:

PDF, 2.03 MB

2020

48

Computer Vision for Recognition of Materials and Vessels in Chemistry Lab Settings and the Vector-LabPics Data Set

Eppel, Sagi, Xu, Haoping, Bismuth, Mor, Aspuru-Guzik, Alan

Journal:

ACS Central Science

Year:

2020

File:

PDF, 12.76 MB

2020

49

A sparse algorithm for the evaluation of the local energy in quantum Monte Carlo

Alán Aspuru-Guzik, Romelia Salomón-Ferrer, Brian Austin, William A. Lester Jr.

Journal:

Journal of Computational Chemistry

Year:

2005

Language:

english

File:

PDF, 164 KB

english, 2005

50

Zori 1.0: A parallel quantum Monte Carlo electronic structure package

Alán Aspuru–Guzik, Romelia Salomón–Ferrer, Brian Austin, Raul Perusquía–Flores, Mary A. Griffin, Ricardo A. Oliva, David Skinner, Dominik Domin, William A. Lester Jr.

Journal:

Journal of Computational Chemistry

Year:

2005

Language:

english

File:

PDF, 218 KB

english, 2005

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