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Aspuru-Guzik Group | | Aspuru-Guzik Group

Open Quantum Systems and Quantum Algorithms. The Clean Energy Project. We are a theoretical physical chemistry group in the Department of Chemistry and Chemical Biology. Our research focuses on:. The connections between quantum computation, quantum information, and chemistry. Theoretical studies of energy and charge transfer in photosynthetic complexes and renewable energy materials. Development of the Clean Energy Project. Designed by Elegant Themes.

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Aspuru-Guzik Group | | Aspuru-Guzik Group | aspuru.chem.harvard.edu Reviews

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Open Quantum Systems and Quantum Algorithms. The Clean Energy Project. We are a theoretical physical chemistry group in the Department of Chemistry and Chemical Biology. Our research focuses on:. The connections between quantum computation, quantum information, and chemistry. Theoretical studies of energy and charge transfer in photosynthetic complexes and renewable energy materials. Development of the Clean Energy Project. Designed by Elegant Themes.

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Aspuru-Guzik Group | | Aspuru-Guzik Group | aspuru.chem.harvard.edu Reviews

https://aspuru.chem.harvard.edu

Open Quantum Systems and Quantum Algorithms. The Clean Energy Project. We are a theoretical physical chemistry group in the Department of Chemistry and Chemical Biology. Our research focuses on:. The connections between quantum computation, quantum information, and chemistry. Theoretical studies of energy and charge transfer in photosynthetic complexes and renewable energy materials. Development of the Clean Energy Project. Designed by Elegant Themes.

INTERNAL PAGES

aspuru.chem.harvard.edu

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Electronic Structure Theory | Aspuru-Guzik Group

http://aspuru.chem.harvard.edu/electronic-structure-theory

Open Quantum Systems and Quantum Algorithms. The Clean Energy Project. Dmitrij Rappoport, Sangwoo Shim, and Alán Aspuru-Guzik. Simplified Sum-Over-States Approach for Predicting Resonance Raman Spectra. Application to Nucleic Acid Bases. The Journal of Physical Chemistry Letters. 2, no 11 (June 2, 2011): 1254–1260. Roberto Olivares-Amaya, Michael Stopa, Xavier Andrade, Mark A. Watson, and Alán Aspuru-Guzik. Anion Stabilization in Electrostatic Environments. The Journal of Physical Chemistry Letters.

2

News | Aspuru-Guzik Group

http://aspuru.chem.harvard.edu/news

Open Quantum Systems and Quantum Algorithms. The Clean Energy Project. Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach. On Aug 8, 2016 in Uncategorized. Our paper Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach. Has been published on Nature Materials. Congrats to all authors! Vitamin-inspired Redox Flow Battery. On Jul 20, 2016 in Uncategorized. Our pap...

3

People | Aspuru-Guzik Group

http://aspuru.chem.harvard.edu/people

Open Quantum Systems and Quantum Algorithms. The Clean Energy Project. Designed by Elegant Themes.

4

The Clean Energy Project | Aspuru-Guzik Group

http://aspuru.chem.harvard.edu/the-clean-energy-project

Open Quantum Systems and Quantum Algorithms. The Clean Energy Project. The Clean Energy Project. The Harvard Clean Energy Project (CEP). Is a theory-driven search for the next generation of organic solar cell materials. CEP has established an automated, high-throughput, in silico framework to study potential candidate structures for organic photovoltaics. The Journal of Physical Chemistry Letters. 2, no 17 (September 2011): 2241–2251. 2 (August 16, 2011): 437. Roberto Olivares-Amaya, Carlos Amador-Bedoll...

5

Quantum Simulation | Aspuru-Guzik Group

http://aspuru.chem.harvard.edu/quantum-simulation

Open Quantum Systems and Quantum Algorithms. The Clean Energy Project. Alán Aspuru-Guzik, Anthony D. Dutoi, Peter J. Love, and Martin Head-Gordon. Simulated Quantum Computation of Molecular Energies. 309, no. 5741 (September 9, 2005): 1704–1707. Ivan Kassal, Stephen P. Jordan, Peter J. Love, Masoud Mohseni, and Alán Aspuru-Guzik. Polynomial-time Quantum Algorithm for the Simulation of Chemical Dynamics. Proceedings of the National Academy of Sciences. 105, no. 48 (December 2, 2008): 18681 –18686.

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wilmerlab.com

Wilmer Lab

http://www.wilmerlab.com/collaborators.php

Current and Past Collaborators. Methods and Software Development. Prof Omar K. Farha. Experimental, synthesis and design of MOFs, porous-organic polymers, catalysis, gas storage, gas separations, sensing and light harvesting. Prof J. Karl Johnson. Theory and molecular modeling, nanoporous materials, proton transport, CO. Conversion, hydrogen storage, surface mediated reactions. Theory and molecular modeling, software development, creator of Avogadro. Prof Alán Aspuru-Guzik. Dr Amy A. Sarjeant. University...

vcg.seas.harvard.edu

The need for speed | Visual Computing Group

http://vcg.seas.harvard.edu/news/need-speed

Skip to main content. The need for speed. July 22, 2014. The need for speed. WHAT WILL HIGH-PERFORMANCE COMPUTING MEAN FOR YOU? As described in the Summer 2014 issue of. Harvard researchers are pushing the limits of computing power to achieve new breakthroughs in science and engineering. What will high-performance computing mean for you? To select the best chemicals for use in a flow battery, the researchers relied on high-performance computing power. (Photo by Eliza Grinnell.). This organic flow battery.

molecularspace.org

About Us

http://www.molecularspace.org/about-us

How to Search the CEPDB. How to Search the CEPDB. Is administered by the Aspuru-Guzik group. At Harvard University. This site is a portal to the computational chemistry and crowd-sourced science of our research group. Each project on Molecularspace.org. Design: S. Valleau and C. Román.

blog.christophjacob.eu

Is Theoretical Chemistry Really a Dead End? | The Frozen Density

https://blog.christophjacob.eu/2014/01/12/is-theoretical-chemistry-really-a-dead-end

Is Theoretical Chemistry Really a Dead End? January 12, 2014. It took me some time, but now I want to write my first “real” blog post. As I already announced, I wanted to write a response to Mario’s blog post. I will start with the second point: Is computational and theoretical chemistry really only routine work nowadays? Is our field just becoming a service branch of chemistry? So, if routine work is to be avoided, what is there left to do? On Mario’s blog. I do not want to elaborate on the sp...And in ...

blog.christophjacob.eu

Christoph | The Frozen Density

https://blog.christophjacob.eu/author/christophjacob

All posts by Christoph. How Open are Commercial Scientific Software Packages? July 18, 2015. A revised version of this post has been published as a Viewpoint in the Journal of Physical Chemistry Letters, DOI: 10.1021/acs.jpclett.5b02609. In quantum chemistry, many program packages are available [1]. Study, change, and distribute the software to anyone and for any purpose. Others are owned by commercial companies who sell them to both academic groups and industry users for a small or large fee. Interm...

blog.christophjacob.eu

computing | The Frozen Density

https://blog.christophjacob.eu/category/computing

Nothing is more important than backups. March 4, 2014. There is one single most important thing for running a research group as a young scientist. It is not finding good students or writing high-impact papers (of course, you should do that, too), but it is having good backups. Of everything. And to have more than one backup. In different places. In short: be completely paranoid about your backups, and it will someday pay off. Part 1: The Macbook. Part 2: The Fileserver. All this data is stored in a RAID-5.

blog.christophjacob.eu

open science | The Frozen Density

https://blog.christophjacob.eu/tag/open-science

Tag Archives: open science. How Open are Commercial Scientific Software Packages? July 18, 2015. A revised version of this post has been published as a Viewpoint in the Journal of Physical Chemistry Letters, DOI: 10.1021/acs.jpclett.5b02609. In quantum chemistry, many program packages are available [1]. Study, change, and distribute the software to anyone and for any purpose. Others are owned by commercial companies who sell them to both academic groups and industry users for a small or large fee. In...

blog.christophjacob.eu

backup | The Frozen Density

https://blog.christophjacob.eu/tag/backup

Nothing is more important than backups. March 4, 2014. There is one single most important thing for running a research group as a young scientist. It is not finding good students or writing high-impact papers (of course, you should do that, too), but it is having good backups. Of everything. And to have more than one backup. In different places. In short: be completely paranoid about your backups, and it will someday pay off. Part 1: The Macbook. Part 2: The Fileserver. All this data is stored in a RAID-5.

blog.christophjacob.eu

publishing | The Frozen Density

https://blog.christophjacob.eu/category/publishing

OpenAccess: A Young Scientist’s View. February 6, 2014. Even though I wanted this blog to be mainly about science, I had some discussions about (science) politics in the last days on Twitter and Facebook. So I decided to share some of my thoughts and hope that the discussion will continue here. What is all the fuzz about? Sound all reasonable, right? So why is this policy criticized at all? 1] “Droht Wissenschaftlern der Zwang zum Selbstverlag? Follow Blog via Email. Enter your email address to follow th...

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aspuru.chem.harvard.edu

Aspuru-Guzik Group | | Aspuru-Guzik Group

Open Quantum Systems and Quantum Algorithms. The Clean Energy Project. We are a theoretical physical chemistry group in the Department of Chemistry and Chemical Biology. Our research focuses on:. The connections between quantum computation, quantum information, and chemistry. Theoretical studies of energy and charge transfer in photosynthetic complexes and renewable energy materials. Development of the Clean Energy Project. Designed by Elegant Themes.

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Welcome to aspuru.com. Click below to enter the pages related with the aspuru.com domain:. The quantum Monte Carlo mailing list. Lista de correo de computación cuántica (Quantum computing mailing list in Spanish).

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